"molecule_id","CATS2D_09_DL","Eta_B_A","GATS8p","MATS4e","MATS4s","PW3","MATS1i","CATS2D_03_LL","MATS8p","GATS4m","BIC2","CATS2D_05_DD","CIC2","CIC3","JGI8","MATS3e","MATS3s","nOHp","SIC2","MATS3m","SpMAD_AEA.dm.","SpMin1_Bh.v.","CATS2D_04_LL","GATS8v","MATS4v","MATS8v","CATS2D_06_AL","SpMin1_Bh.m.","BIC3","SIC3","PW2","SpMAD_AEA.ed.","CATS2D_03_DD","CATS2D_04_DD","GATS4v","GATS6s","GATS7s","MATS4i","nOHs","nROH","NsOH","O.056","P_VSA_MR_3","SsOH","SsssCH","MATS8m","SpDiam_AEA.ed.","GNar","IC2","JGI6","MCD","nCp","X0A","SpMin2_Bh.p.","SpMAD_EA.ed.","X2A","SpMin2_Bh.v.","GATS8m","CATS2D_05_DL","GATS7e","JGI5","LOC","MATS8i","SpMin2_Bh.e.","GATS8e","GATS8s","GATS1i","JGI1","Eta_sh_p","HNar","MATS6p","NRS","SpMax3_Bh.i.","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","BIC4","BIC5","BID","BLI","BLTA96","BLTD48","BLTF96","C.","C.001","C.002","C.003","C.004","C.005","C.006","C.008","C.015","C.016","C.017","C.024","C.025","C.026","C.028","C.033","C.040","C.041","CATS2D_01_AA","CATS2D_01_LL","CATS2D_02_AA","CATS2D_02_AL","CATS2D_02_DA","CATS2D_02_DD","CATS2D_02_DL","CATS2D_02_LL","CATS2D_03_AL","CATS2D_03_DA","CATS2D_03_DL","CATS2D_04_AA","CATS2D_04_AL","CATS2D_04_DA","CATS2D_04_DL","CATS2D_05_AA","CATS2D_05_AL","CATS2D_05_DA","CATS2D_05_LL","CATS2D_06_AA","CATS2D_06_DA","CATS2D_06_DD","CATS2D_06_DL","CATS2D_06_LL","CATS2D_07_AA","CATS2D_07_AL","CATS2D_07_DA","CATS2D_07_DD","CATS2D_07_DL","CATS2D_07_LL","CATS2D_08_AL","CATS2D_08_DA","CATS2D_08_DD","CATS2D_08_DL","CATS2D_08_LL","CATS2D_09_AA","CATS2D_09_AL","CATS2D_09_DA","CATS2D_09_DD","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","CIC4","CIC5","CID","CMC.50","CMC.80","cRo5","CSI","DBI","D.Dtr05","D.Dtr06","D.Dtr08","D.Dtr10","DECC","DELS","Depressant.80","DLS_01","DLS_02","DLS_03","DLS_04","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.ed.","Eig09_EA.ri.","Eig10_AEA.bo.","Eig10_AEA.dm.","Eig10_AEA.ed.","Eig10_AEA.ri.","Eig10_EA","Eig10_EA.bo.","Eig10_EA.ed.","Eig10_EA.ri.","Eig11_AEA.bo.","Eig11_AEA.dm.","Eig11_AEA.ed.","Eig11_AEA.ri.","Eig11_EA","Eig11_EA.bo.","Eig11_EA.dm.","Eig11_EA.ed.","Eig11_EA.ri.","Eig12_AEA.bo.","Eig12_AEA.dm.","Eig12_AEA.ed.","Eig12_AEA.ri.","Eig12_EA","Eig12_EA.bo.","Eig12_EA.ed.","Eig12_EA.ri.","Eig13_AEA.bo.","Eig13_AEA.dm.","Eig13_AEA.ed.","Eig13_AEA.ri.","Eig13_EA","Eig13_EA.bo.","Eig13_EA.ed.","Eig13_EA.ri.","Eig14_AEA.bo.","Eig14_AEA.dm.","Eig14_AEA.ed.","Eig14_AEA.ri.","Eig14_EA","Eig14_EA.bo.","Eig14_EA.ed.","Eig14_EA.ri.","Eig15_AEA.bo.","Eig15_AEA.dm.","Eig15_AEA.ed.","Eig15_AEA.ri.","Eig15_EA","Eig15_EA.bo.","Eig15_EA.dm.","Eig15_EA.ed.","Eig15_EA.ri.","Eta_alpha","Eta_alpha_A","Eta_B","Eta_beta","Eta_beta_A","Eta_betaP","Eta_betaP_A","Eta_betaS","Eta_betaS_A","Eta_C","Eta_C_A","Eta_epsi","Eta_epsi_A","Eta_F","Eta_F_A","Eta_FL","Eta_FL_A","Eta_L","Eta_L_A","Eta_sh_x","Eta_sh_y","GATS1e","GATS1m","GATS1p","GATS1s","GATS1v","GATS2e","GATS2i","GATS2m","GATS2p","GATS2s","GATS2v","GATS3e","pXC50" {1 3,2 0.023,3 0.961,4 0.108,5 0.118,6 0.332,7 0.072,8 6,9 -0.021,10 1.047,11 0.653,12 3,13 2.029,14 1.451,15 0.011,16 0.21,17 0.199,19 0.662,20 0.076,21 1.463,22 2.021,23 5,24 0.982,25 -0.038,26 -0.017,27 3,28 2.066,29 0.749,30 0.758,31 0.565,32 1.536,33 6,34 6,35 0.975,36 0.754,37 0.634,38 0.045,39 5,40 5,41 5,42 5,43 213.417,44 49.181,45 -8.439,46 0.021,47 6.846,48 1.936,49 3.971,50 0.015,51 0.393,52 1,53 0.733,54 1.982,55 3.913,56 0.299,57 2.01,58 0.957,60 0.711,61 0.018,62 2.193,63 0.055,64 1.818,65 0.694,66 0.574,67 1.462,68 0.155,69 0.17,70 1.787,71 0.035,72 2,73 3.848,74 1.524,75 14.857,76 1.338,77 1.791,78 106.374,79 6.259,80 0.172,81 4.23,82 4.368,83 3.594,84 3.603,85 5.253,86 3.571,87 4.821,88 5.021,89 3.923,90 4.022,91 5.74,92 3.949,93 5.208,94 5.464,95 4.066,96 4.166,97 6.338,98 4.061,99 5.264,100 5.535,101 3.958,102 4.127,103 6.408,104 4.005,105 5.141,106 5.427,107 3.734,108 4.023,109 6.154,110 3.875,111 4.992,112 5.288,113 3.684,114 3.915,115 5.9,116 3.78,117 4.877,118 5.162,119 3.701,120 3.815,121 5.887,122 3.702,123 4.77,124 5.056,125 3.561,126 3.724,127 5.733,128 3.602,129 0.17,130 0.857,131 16.55,132 5.966,133 28.998,134 8.565,135 0.254,136 1.315,137 29.584,138 9.366,139 46.045,140 14.456,141 1.06,142 1.496,143 44.21,144 11.552,145 166.235,146 18.709,147 1.357,148 1.442,149 47.223,150 11.144,151 192.597,152 18.458,153 0.985,154 1.299,155 40.927,156 10.077,157 136.74,158 16.818,159 0.619,160 1.197,161 34.791,162 8.642,163 79.131,164 14.805,165 0.705,166 1.103,167 31.513,168 7.412,169 76.168,170 12.949,171 0.615,172 1.001,173 28.235,174 6.78,175 61.747,176 11.76,177 46,178 38,179 0.251,180 0.474,181 0.829,182 0.872,183 3.373,184 1.084,185 -2.01,186 -2.06,187 -2.05,188 29.7,189 1,190 8,194 2,195 6,202 1,203 1,206 2,207 8,208 1,209 1,213 7,214 2,215 1,218 3,219 2,222 3,224 4,226 2,228 1,229 3,231 3,232 6,234 1,235 2,236 3,237 5,239 1,240 1,242 3,243 2,246 1426,247 18.648,248 18.648,249 18.648,250 18.648,251 18.648,252 18.054,253 16.125,254 11.422,255 18.941,256 14.195,257 14.195,258 14.195,259 14.195,260 14.195,261 13.263,262 19.479,263 5.398,264 14.782,265 4.476,266 3.12,267 0.961,268 0.699,269 4.036,271 1,272 1,273 845,274 3.873,275 91.897,276 109.12,279 2.52,280 43.868,282 0.75,283 0.5,284 0.67,285 0.9,286 0.5,288 0.62,289 63,290 416,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.694,304 2.74,305 3.253,307 7.927,308 2.611,309 3.395,310 2.663,311 5.791,312 3.313,313 2.373,314 2.468,316 7.696,317 2.22,318 3.303,319 2.659,320 5.64,321 3.233,322 2.303,323 2.316,325 7.292,326 2.128,327 3.219,328 2.277,329 4.9,330 2.992,331 2.027,332 2.303,334 5.698,335 1.961,336 2.897,337 1.894,338 3.908,339 2.866,340 1.876,341 1.899,343 3.774,344 1.851,345 2.622,346 1.618,347 3.882,348 2.59,349 1.595,350 1.624,352 3.162,353 1.586,354 2.291,355 1.433,356 3.618,357 2.195,358 1.204,359 1.26,361 2.557,362 1.193,363 2.157,364 1.296,365 3.607,366 1.92,367 0.998,368 1.098,369 2.209,370 0.915,371 2.008,372 1.186,373 3.308,374 1.715,375 0.744,376 0.947,377 1.732,378 0.72,379 1.686,380 0.99,381 3.186,382 1.601,383 0.618,384 0.661,386 1.464,387 0.607,388 1.618,389 0.8,390 3.043,391 1.477,392 0.618,393 0.618,394 1.177,395 0.525,396 1.349,397 0.618,398 2.694,399 1.196,400 0.308,401 0.319,402 0.705,403 0.269,404 1.136,405 0.342,406 2.294,407 1.075,408 0.096,409 0.099,410 0.173,411 0.094,412 0.876,413 0.099,414 2.141,415 0.7,416 -0.168,417 -0.173,419 -0.374,420 -0.145,421 12.767,422 0.456,423 0.634,424 21,425 0.75,426 4,427 0.143,428 17,429 0.607,430 33.938,431 1.212,432 35.833,433 0.56,434 15.797,435 0.564,436 3.447,437 0.123,438 10.005,439 0.357,441 0.305,442 0.993,443 1.042,444 1.373,445 1.057,446 1.243,447 0.876,448 1.564,449 1.056,450 1.466,451 0.859,452 1.314,453 0.816,454 4} {0 CHEMBL1083795,1 6,2 0.023,3 0.977,4 0.145,5 0.142,6 0.331,7 0.07,8 6,9 -0.006,10 1.045,11 0.598,12 3,13 2.325,14 1.653,15 0.011,16 0.249,17 0.217,19 0.598,20 0.106,21 1.45,22 2.036,23 5,24 0.972,25 -0.057,26 0.003,28 2.068,29 0.714,30 0.714,31 0.557,32 1.536,33 6,34 6,35 0.996,36 0.84,37 0.783,38 -0.009,39 5,40 5,41 5,42 5,43 213.417,44 48.513,45 -7.821,46 -0.007,47 6.85,48 1.849,49 3.457,50 0.017,51 0.273,52 1,53 0.752,54 1.963,55 3.771,56 0.306,57 1.991,58 0.937,59 3,60 0.796,61 0.019,62 2.741,63 -0.016,64 1.801,65 0.867,66 0.855,67 1.51,68 0.136,69 0.215,70 1.692,71 0.024,72 1,73 3.717,74 1.38,75 11.955,76 1.144,77 1.309,78 83.686,79 5.809,81 4.056,82 4.191,83 3.329,84 3.431,85 5.032,86 3.379,87 4.66,88 4.86,89 3.65,90 3.851,91 5.539,92 3.751,93 5.083,94 5.344,95 3.872,96 4.012,97 6.221,98 3.89,99 5.128,100 5.399,101 3.735,102 3.961,103 6.288,104 3.818,105 5.019,106 5.315,107 3.426,108 3.846,109 6.014,110 3.657,111 4.849,112 5.158,113 3.205,114 3.724,115 5.62,116 3.518,117 4.725,118 5.031,119 3.132,120 3.625,121 5.488,122 3.423,123 4.64,124 4.942,125 3.071,126 3.534,127 5.432,128 3.342,129 0.109,130 0.682,131 14.433,132 5.378,133 24.409,134 7.684,135 0.173,136 1.06,137 25.421,138 8.486,139 39.79,140 12.814,141 0.941,142 1.255,143 38.313,144 10.183,145 154.693,146 16.321,147 1.153,148 1.193,149 39.862,150 9.707,151 178.254,152 15.898,153 0.861,154 1.058,155 34.393,156 8.922,157 127.036,158 14.511,159 0.446,160 0.93,161 28.135,162 8.008,163 65.244,164 12.872,165 0.359,166 0.838,167 24.842,168 7.245,169 53.665,170 11.576,171 0.343,172 0.764,173 22.952,174 6.551,175 51.448,176 10.504,177 47,178 28,179 0.239,180 0.411,181 0.813,182 0.866,183 3.144,184 1.178,185 -2.17,186 -2.22,187 -2.19,188 29.1,189 1,190 8,194 1,195 6,207 8,212 1,213 7,216 1,220 1,224 4,228 5,229 3,234 6,235 2,239 6,240 1,246 720,247 14.477,248 14.477,249 14.477,250 14.477,251 14.477,252 14.477,253 9.575,254 9.025,255 14.671,256 10.728,257 10.728,258 10.728,259 10.728,260 10.728,261 10.728,262 11.714,263 4.237,264 11.151,265 4.401,266 3.404,267 1.082,268 0.777,269 3.783,271 1,272 1,273 517,274 3.606,276 86.015,279 1.785,280 38.393,282 0.75,283 0.67,284 0.67,285 0.7,286 0.83,287 1,288 0.8,289 49.5,290 263,291 4.254,292 3.504,293 6.87,294 4.205,295 3.254,296 3.254,297 0.4,298 11.169,299 3.083,300 3.38,301 2.678,302 5.89,303 3.319,304 2.38,305 2.38,307 7.746,308 2.226,309 3.303,310 2.663,311 5.791,312 3.233,313 2.303,314 2.303,316 7.292,317 2.128,318 2.92,319 1.947,320 4,321 2.917,322 1.92,323 1.92,325 3.842,326 1.915,327 2.697,328 1.785,329 3.869,330 2.688,331 1.697,332 1.697,334 3.4,335 1.68,336 2.369,337 1.509,338 3.618,339 2.346,340 1.369,341 1.369,343 2.756,344 1.335,345 1.985,346 1.296,347 3.618,348 1.946,349 0.985,350 0.985,352 2.011,353 0.943,354 1.618,355 1.183,356 3.272,357 1.568,358 0.618,359 0.618,361 1.464,362 0.583,363 1.618,364 0.979,365 2.879,366 1.477,367 0.618,368 0.618,369 1.25,370 0.525,371 1.289,372 0.678,373 2.449,374 1.22,375 0.289,376 0.289,377 0.553,378 0.265,379 1,380 0.282,381 2,382 0.899,388 0.651,389 -0.2,390 2,391 0.59,392 -0.349,393 -0.349,394 -0.644,395 -0.328,396 0.215,397 -0.663,398 1.749,399 0.185,400 -0.785,401 -0.785,402 -1.484,403 -0.761,404 -0.198,405 -0.731,406 1.382,407 -0.223,408 -1.198,409 -1.198,410 -2.382,411 -1.072,412 -0.262,413 -0.803,414 1.382,415 -0.4,416 -1.262,417 -1.262,419 -3.029,420 -1.128,421 10.067,422 0.458,423 0.498,424 12.75,425 0.58,428 12.75,429 0.58,430 27.982,431 1.272,432 29.533,433 0.537,434 8.564,435 0.389,436 1.749,437 0.08,438 8.753,439 0.398,441 0.298,442 1.072,443 1.163,444 1.424,445 1.1,446 1.322,447 0.858,448 1.601,449 1.135,450 1.547,451 0.864,452 1.409,453 0.779,454 4} {0 CHEMBL1085392,1 3,2 0.024,3 0.945,4 0.089,5 0.101,6 0.338,7 0.074,8 4,9 -0.025,10 1.059,11 0.692,12 3,13 1.748,14 1.17,15 0.012,16 0.197,17 0.187,19 0.702,20 0.071,21 1.476,22 2.021,23 3,24 0.975,25 -0.043,26 -0.024,27 3,28 2.052,29 0.789,30 0.8,31 0.57,32 1.558,33 6,34 6,35 0.974,36 0.786,37 0.673,38 0.046,39 5,40 5,41 5,42 5,43 213.417,44 49.044,45 -8.435,46 0.008,47 6.834,48 1.931,49 4.11,50 0.016,51 0.423,52 1,53 0.735,54 1.972,55 4.014,56 0.296,57 1.999,58 0.979,60 0.754,61 0.019,62 1.934,63 0.059,64 1.802,65 0.749,66 0.618,67 1.461,68 0.167,69 0.184,70 1.773,71 0.041,72 2,73 3.818,74 1.563,75 13.231,76 0.426,77 0.181,78 97.172,79 6.423,80 0.185,81 4.142,82 4.278,83 3.528,84 3.502,85 5.196,86 3.481,87 4.726,88 4.92,89 3.868,90 3.922,91 5.679,92 3.864,93 5.112,94 5.36,95 4.018,96 4.065,97 6.294,98 3.978,99 5.175,100 5.438,101 3.904,102 4.022,103 6.367,104 3.916,105 5.039,106 5.319,107 3.667,108 3.905,109 6.101,110 3.773,111 4.872,112 5.162,113 3.613,114 3.783,115 5.83,116 3.667,117 4.741,118 5.018,119 3.631,120 3.668,121 5.816,122 3.58,123 4.618,124 4.895,125 3.481,126 3.561,127 5.651,128 3.466,129 0.191,130 0.778,131 14.901,132 5.283,133 31.502,134 7.572,135 0.293,136 1.188,137 26.726,138 8.259,139 50.289,140 12.803,141 1.088,142 1.341,143 40.573,144 10.19,145 169.351,146 16.652,147 1.393,148 1.283,149 43.814,150 9.781,151 196.885,152 16.421,153 1.024,154 1.144,155 37.617,156 8.715,157 140.728,158 14.788,159 0.648,160 1.044,161 31.373,162 7.281,163 80.409,164 12.763,165 0.71,166 0.951,167 27.917,168 6.053,169 74.334,170 10.883,171 0.615,172 0.85,173 24.616,174 5.421,175 59.985,176 9.685,177 44,178 36,179 0.263,180 0.503,181 0.86,182 0.879,183 3.303,184 1.053,185 -1.54,186 -1.62,187 -1.66,188 29.3,189 1,190 6,194 2,195 6,202 1,203 1,206 2,207 6,208 1,209 1,213 5,214 2,215 1,218 3,219 2,222 3,224 2,226 2,228 1,229 1,231 3,232 6,234 1,236 3,237 5,239 1,242 2,243 2,246 1094,247 17.234,248 17.234,249 17.234,250 17.234,251 17.234,252 16.64,253 16.125,254 10.422,255 17.527,256 13.195,257 13.195,258 13.195,259 13.195,260 13.195,261 12.263,262 19.479,263 4.898,264 13.782,265 4.295,266 2.87,267 0.75,268 0.634,269 3.963,271 1,272 1,273 698,274 3.606,275 83.108,276 98.949,279 2.29,280 43.43,282 0.75,283 0.5,284 0.67,285 0.9,286 0.67,287 0.5,288 0.71,289 59,290 344,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.694,304 2.74,305 3.253,307 7.927,308 2.611,309 3.395,310 2.663,311 5.791,312 3.313,313 2.373,314 2.468,316 7.696,317 2.22,318 3.303,319 2.659,320 5.64,321 3.233,322 2.303,323 2.316,325 7.292,326 2.128,327 3.219,328 2.277,329 4.9,330 2.988,331 2.025,332 2.303,334 5.698,335 1.952,336 2.84,337 1.835,338 3.899,339 2.803,340 1.812,341 1.844,343 3.64,344 1.789,345 2.446,346 1.485,347 3.831,348 2.401,349 1.406,350 1.444,352 2.768,353 1.398,354 2.236,355 1.359,356 3.618,357 1.963,358 1.032,359 1.16,361 2.456,362 0.957,363 2.012,364 1.296,365 3.427,366 1.776,367 0.808,368 0.947,369 1.773,370 0.779,371 1.825,372 1.011,373 3.274,374 1.655,375 0.683,376 0.795,377 1.464,378 0.662,379 1.618,380 0.856,381 3.074,382 1.477,383 0.618,384 0.618,386 1.388,387 0.525,388 1.352,389 0.695,390 2.814,391 1.202,392 0.311,393 0.321,394 0.712,395 0.272,396 1.163,397 0.348,398 2.315,399 1.088,400 0.116,401 0.12,402 0.203,403 0.112,404 0.875,405 0.117,406 2.159,407 0.696,408 -0.17,409 -0.175,410 -0.379,411 -0.147,412 0.515,413 -0.446,414 2,415 0.43,416 -0.545,417 -0.567,419 -1.007,420 -0.53,421 11.767,422 0.453,423 0.634,424 20,425 0.769,426 4,427 0.154,428 16,429 0.615,430 30.217,431 1.162,432 33.233,433 0.573,434 15.432,435 0.594,436 3.447,437 0.133,438 9.005,439 0.346,441 0.331,442 1.002,443 1.016,444 1.359,445 1.066,446 1.217,447 0.889,448 1.574,449 1.031,450 1.461,451 0.872,452 1.293,453 0.832,454 4} {0 CHEMBL110458,2 0.031,4 -0.046,5 -0.034,6 0.37,7 0.038,9 0.463,10 1.116,11 0.805,12 1,13 0.896,14 0.365,16 0.123,17 0.091,18 1,19 0.805,20 0.007,21 1.505,22 2.006,25 -0.166,26 0.773,28 1.976,29 0.92,30 0.92,31 0.583,32 1.596,33 5,34 3,35 1.04,36 0.863,37 1.205,38 -0.07,39 3,40 4,41 4,42 4,43 170.733,44 35.929,45 -3.738,46 0.813,47 6.049,48 1.801,49 3.689,51 0.545,52 1,53 0.766,54 1.58,55 4.145,56 0.296,57 1.574,60 1.194,61 0.039,62 1.16,63 0.265,64 1.301,67 1.589,68 0.227,69 0.282,70 1.61,71 0.249,72 1,73 3.197,74 1.601,75 4.545,76 -2.44,77 5.954,78 36.574,79 6.8,81 3.305,82 3.417,83 2.7,84 2.568,85 4.48,86 2.598,87 3.851,88 4.007,89 3.054,90 2.985,91 4.957,92 2.981,93 4.271,94 4.486,95 3.247,96 3.13,97 5.648,98 3.095,99 4.283,100 4.53,101 2.867,102 2.926,103 5.634,104 2.842,105 3.926,106 4.229,107 2.058,108 2.396,109 5.129,110 2.229,111 3.11,112 3.438,113 1.28,114 1.551,115 4.417,116 1.356,117 1.953,118 2.278,119 0.225,120 0.655,121 2.833,122 0.503,123 0.635,124 0.899,125 0.007,126 0.135,127 0.693,128 0.067,129 0.184,130 0.278,131 6.231,132 1.931,133 33.446,134 2.826,135 0.305,136 0.419,137 10.992,138 2.987,139 55.111,140 4.763,141 0.785,142 0.451,143 17.968,144 3.596,145 117.274,146 6.311,147 0.903,148 0.33,149 18.802,150 2.893,151 138.229,152 5.653,153 0.656,154 0.171,155 13.36,156 1.703,157 100.167,158 3.696,159 0.325,160 0.06,161 5.873,162 0.668,163 49.916,164 1.544,165 0.083,166 0.014,167 1.668,168 0.162,169 11.903,170 0.41,171 0.008,172 0.002,173 0.232,174 0.031,175 0.986,176 0.078,177 18,178 15,179 0.349,180 0.593,181 0.964,182 0.964,183 2.525,184 0.968,185 0.89,186 0.69,187 0.41,188 25,194 2,195 4,227 1,246 72,247 7.06,248 7.06,249 7.06,250 7.06,251 7.06,252 7.06,253 7.36,254 3.99,255 7.225,256 5.269,257 5.269,258 5.269,259 5.269,260 5.269,261 5.269,262 9.459,263 1.738,264 5.616,265 2.984,266 1.865,267 0.167,268 0.167,269 3.102,272 1,273 95,274 1.732,276 34.057,279 0.777,280 24.236,282 1,283 0.67,284 0.83,285 0.9,286 1,287 1,288 0.91,289 26.5,290 50,291 4.046,292 3.308,293 6.505,294 3.994,295 3.046,296 3.046,297 0.4,298 9.885,299 2.876,300 3.24,301 2.532,302 5.507,303 3.183,304 2.24,305 2.24,307 6.772,308 2.103,309 2.66,310 2.051,311 4.52,312 2.579,313 1.66,314 1.66,316 4.31,317 1.516,318 1.7,319 1.303,320 3.11,321 1.578,322 0.7,323 0.7,325 1.219,326 0.608,327 1.284,328 1.008,329 2.774,330 1.125,331 0.284,332 0.284,334 0.609,335 0.237,336 0.775,337 0.344,338 2.261,339 0.636,340 -0.225,341 -0.225,343 -0.372,344 -0.192,345 -0.138,346 -0.659,347 1.535,348 -0.241,349 -1.138,350 -1.138,352 -2.736,353 -1.004,354 -0.331,355 -0.995,356 1.365,357 -0.445,358 -1.331,359 -1.331,361 -3.374,362 -1.191,363 -0.506,364 -1.205,365 1.198,366 -0.59,367 -1.506,368 -1.506,369 -4.395,370 -1.378,371 -0.729,372 -1.539,373 0.769,374 -0.781,375 -1.729,376 -1.729,377 -4.807,378 -1.634,379 -1,380 -1.908,381 0.456,382 -1.037,383 -2,384 -2,385 -0.4,386 -7.112,387 -1.942,421 4.733,422 0.43,423 0.336,424 7,425 0.636,428 7,429 0.636,430 9.287,431 0.844,432 15.067,433 0.628,434 5.089,435 0.463,436 1.537,437 0.14,438 3.627,439 0.33,441 0.423,442 1.154,443 1.021,444 1.36,445 1.155,446 1.15,447 0.994,448 1.729,449 1.063,450 1.579,451 0.972,452 1.348,453 0.807,454 7.886} {0 CHEMBL1163255,2 0.026,3 0.655,4 -0.023,5 -0.007,6 0.354,7 0.027,8 3,9 0.045,10 1.128,11 0.78,12 1,13 1.152,14 0.513,16 0.14,17 0.118,18 1,19 0.78,20 0.051,21 1.477,22 2.067,23 2,24 0.697,25 -0.107,26 0.07,28 2.076,29 0.902,30 0.902,31 0.564,32 1.598,33 3,34 2,35 1.072,36 0.939,37 1.069,38 -0.015,39 2,40 3,41 3,42 3,43 128.05,44 28.57,45 -1.749,46 0.056,47 6.52,48 1.817,49 4.096,50 0.02,51 0.4,52 3,53 0.761,54 1.836,55 4.041,56 0.294,57 1.868,58 0.833,59 5,60 1.015,61 0.033,62 1.697,63 0.005,64 1.649,65 1.108,66 1.136,67 1.548,68 0.2,69 0.29,70 1.636,71 -0.038,72 1,73 3.485,74 1.383,75 6.333,76 0.395,77 0.156,78 58.038,79 5.72,81 3.69,82 3.831,83 2.963,84 3.073,85 4.655,86 3.017,87 4.294,88 4.502,89 3.298,90 3.499,91 5.137,92 3.399,93 4.692,94 4.952,95 3.507,96 3.702,97 5.685,98 3.577,99 4.809,100 5.083,101 3.36,102 3.701,103 5.806,104 3.543,105 4.738,106 5.043,107 3.074,108 3.563,109 5.65,110 3.357,111 4.516,112 4.833,113 2.748,114 3.335,115 5.32,116 3.107,117 4.3,118 4.629,119 2.338,120 3.028,121 5.12,122 2.768,123 3.918,124 4.275,125 1.735,126 2.488,127 4.758,128 2.196,129 0.074,130 0.476,131 9.991,132 3.661,133 14.32,134 5.316,135 0.138,136 0.751,137 17.521,138 5.782,139 25.654,140 8.852,141 0.473,142 0.926,143 25.607,144 7.243,145 67.473,146 11.56,147 0.593,148 0.911,149 28.305,150 7.41,151 86.118,152 12.023,153 0.517,154 0.781,155 25.221,156 6.762,157 78.146,158 10.984,159 0.313,160 0.614,161 19.721,162 5.439,163 45.451,164 8.838,165 0.272,166 0.439,167 15.585,168 4.089,169 41.896,170 6.744,171 0.214,172 0.246,173 10.324,174 2.342,175 33.576,176 4.077,177 32,178 20,179 0.264,180 0.494,181 0.912,182 0.912,183 2.795,184 1.169,185 -1.5,186 -1.58,187 -1.62,188 28.9,189 2,190 3,191 1,194 1,195 4,207 4,212 3,213 3,216 4,220 3,224 2,228 4,229 1,234 3,239 2,246 207,247 9.845,248 9.845,249 9.845,250 9.845,251 9.845,252 9.845,253 9.947,254 5.844,255 9.972,256 7.219,257 7.219,258 7.219,259 7.219,260 7.219,261 7.219,262 16.817,263 2.58,264 7.495,265 3.864,266 2.657,267 0.461,268 0.461,269 3.405,271 1,272 1,273 181,274 2.55,276 51.154,279 1.022,280 22.81,282 1,283 1,284 1,285 1,286 1,287 1,288 1,289 33.5,290 95,291 4.149,292 3.345,293 6.659,294 4.111,295 3.149,296 3.149,297 0.4,298 10.472,299 3.025,300 3.404,301 2.545,302 5.828,303 3.376,304 2.404,305 2.404,307 7.698,308 2.329,309 3.076,310 2.369,311 5.259,312 3.019,313 2.076,314 2.076,316 6.183,317 1.953,318 2.468,319 1.542,320 3.866,321 2.454,322 1.468,323 1.468,325 2.932,326 1.444,327 1.895,328 1.342,329 3.303,330 1.83,331 0.895,332 0.895,334 1.795,335 0.828,336 1.398,337 0.854,338 3.07,339 1.326,340 0.398,341 0.398,343 0.697,344 0.365,345 1.272,346 0.659,347 2.592,348 1.157,349 0.272,350 0.272,352 0.528,353 0.238,354 0.87,355 0.111,356 2.208,357 0.792,358 -0.13,359 -0.13,361 -0.199,362 -0.119,363 0.133,364 -0.666,365 1.594,366 0.074,367 -0.867,368 -0.867,369 -1.729,370 -0.814,371 -0.222,372 -0.875,373 1.519,374 -0.251,375 -1.222,376 -1.222,377 -2.763,378 -1.129,379 -0.342,380 -1.214,381 1.234,382 -0.439,383 -1.342,384 -1.342,386 -3.269,387 -1.261,388 -0.496,389 -1.327,390 1.201,391 -0.551,392 -1.496,393 -1.496,394 -4.105,395 -1.418,396 -0.721,397 -1.558,398 1.05,399 -0.76,400 -1.721,401 -1.721,402 -5.176,403 -1.645,404 -0.883,405 -1.81,406 0.478,407 -0.899,408 -1.883,409 -1.883,410 -5.549,411 -1.842,412 -1,413 -1.938,414 0.139,415 -1.04,416 -2,417 -2,418 -0.4,419 -7.515,420 -1.954,421 6.9,422 0.46,423 0.387,424 8.75,425 0.583,428 8.75,429 0.583,430 17.517,431 1.168,432 20.1,433 0.529,434 4.914,435 0.328,436 1.237,437 0.082,438 5.876,439 0.392,441 0.362,442 1.069,443 1.17,444 1.433,445 1.098,446 1.33,447 0.879,448 1.54,449 1.098,450 1.417,451 0.863,452 1.308,453 0.788,454 5.921} {0 CHEMBL1163562,2 0.026,3 0.746,4 -0.036,5 -0.027,6 0.354,7 0.039,8 3,9 0.004,10 1.135,11 0.867,12 1,13 0.653,14 0.41,16 0.127,17 0.096,18 1,19 0.874,20 0.019,21 1.485,22 2.063,23 2,24 0.744,25 -0.115,26 0.072,28 2.067,29 0.914,30 0.921,31 0.564,32 1.598,33 3,34 2,35 1.064,36 0.981,37 1.122,38 -0.01,39 2,40 3,41 3,42 3,43 128.05,44 28.504,45 -1.962,46 0.107,47 6.52,48 1.817,49 4.517,50 0.02,51 0.4,52 2,53 0.761,54 1.794,55 4.041,56 0.294,57 1.821,58 0.788,59 5,60 1.066,61 0.033,62 1.697,63 -0.04,64 1.629,65 0.954,66 0.937,67 1.457,68 0.2,69 0.29,70 1.636,71 0.003,72 1,73 3.48,74 1.419,75 6.333,76 0.005,78 58.082,79 5.981,81 3.642,82 3.777,83 2.955,84 3.037,85 4.681,86 2.991,87 4.216,88 4.409,89 3.288,90 3.451,91 5.121,92 3.365,93 4.624,94 4.87,95 3.501,96 3.661,97 5.671,98 3.55,99 4.764,100 5.031,101 3.353,102 3.667,103 5.803,104 3.519,105 4.687,106 4.987,107 3.061,108 3.522,109 5.65,110 3.324,111 4.43,112 4.744,113 2.718,114 3.253,115 5.33,116 3.04,117 4.12,118 4.44,119 2.28,120 2.866,121 5.128,122 2.634,123 3.603,124 3.95,125 1.63,126 2.246,127 4.641,128 1.984,129 0.07,130 0.457,131 9.292,132 3.456,133 18.687,134 4.928,135 0.123,136 0.721,137 16.198,138 5.442,139 31.346,140 8.18,141 0.451,142 0.908,143 24.291,144 6.975,145 73.273,146 10.95,147 0.588,148 0.91,149 27.66,150 7.307,151 95.888,152 11.661,153 0.512,154 0.774,155 24.739,156 6.739,157 88.79,158 10.753,159 0.307,160 0.584,161 18.753,162 5.208,163 54.827,164 8.326,165 0.243,166 0.388,167 13.647,168 3.588,169 52.19,170 5.812,171 0.142,172 0.201,173 7.895,174 1.913,175 36.77,176 3.231,177 32,178 20,179 0.272,180 0.611,181 0.924,182 0.924,183 2.795,184 1.091,185 -1.35,186 -1.44,187 -1.5,188 30.6,189 1,190 2,191 1,194 1,195 4,196 1,197 1,207 4,212 3,213 3,216 4,220 3,224 2,228 4,229 1,234 3,239 2,246 207,247 9.845,248 9.845,249 9.845,250 9.845,251 9.845,252 9.715,253 12.372,254 5.844,255 9.972,256 7.219,257 7.219,258 7.219,259 7.219,260 7.219,261 6.997,262 18.735,263 2.58,264 7.495,265 3.751,266 1.988,267 0.354,268 0.354,269 3.405,271 1,272 1,273 181,274 2.55,276 51.154,279 1.022,280 23.636,282 1,283 1,284 1,285 1,286 1,287 1,288 1,289 33.5,290 95,291 4.149,292 3.346,293 6.659,294 4.111,295 3.149,296 3.149,297 0.4,298 10.472,299 3.025,300 3.407,301 2.553,302 5.828,303 3.376,304 2.404,305 2.409,307 7.698,308 2.329,309 3.087,310 2.374,311 5.259,312 3.019,313 2.076,314 2.089,316 6.183,317 1.953,318 2.781,319 1.823,320 3.866,321 2.454,322 1.468,323 1.718,325 2.932,326 1.444,327 2,328 1.386,329 3.303,330 1.83,331 0.895,332 0.938,334 1.795,335 0.828,336 1.6,337 0.856,338 3.07,339 1.326,340 0.398,341 0.442,343 0.697,344 0.365,345 1.288,346 0.696,347 2.592,348 1.157,349 0.272,350 0.276,352 0.528,353 0.238,354 1,355 0.113,356 2.208,357 0.792,358 -0.13,359 -0.144,361 -0.199,362 -0.119,363 0.245,364 -0.609,365 1.594,366 0.074,367 -0.867,368 -0.937,369 -1.729,370 -0.814,371 -0.167,372 -0.86,373 1.519,374 -0.251,375 -1.222,376 -1.275,377 -2.763,378 -1.129,379 -0.325,380 -1.07,381 1.234,382 -0.439,383 -1.342,384 -1.406,386 -3.269,387 -1.261,388 -0.486,389 -1.321,390 1.201,391 -0.551,392 -1.496,393 -1.55,394 -4.105,395 -1.418,396 -0.719,397 -1.555,398 1.05,399 -0.76,400 -1.721,401 -1.729,402 -5.176,403 -1.645,404 -0.863,405 -1.741,406 0.478,407 -0.899,408 -1.883,409 -1.979,410 -5.549,411 -1.842,412 -1,413 -1.931,414 0.139,415 -1.04,416 -2,417 -2,418 -0.4,419 -7.515,420 -1.954,421 6.9,422 0.46,423 0.387,424 9.75,425 0.65,426 1,427 0.067,428 8.75,429 0.583,430 15.872,431 1.058,432 19.5,433 0.542,434 6.559,435 0.437,436 1.802,437 0.12,438 5.311,439 0.354,441 0.362,442 1.074,443 1.119,444 1.338,445 1.124,446 1.246,447 0.913,448 1.523,449 1.099,450 1.394,451 0.902,452 1.292,453 0.814,454 5.699} {0 CHEMBL1172470,1 1,2 0.024,3 0.893,4 -0.038,5 -0.024,6 0.332,7 -0.091,8 3,9 0.01,10 1.065,11 0.742,12 1,13 1.566,14 0.809,15 0.009,16 0.026,17 0.006,18 1,19 0.752,20 -0.041,21 1.584,22 2.045,23 1,24 0.917,25 -0.078,26 0.051,27 1,28 2.038,29 0.86,30 0.872,31 0.57,32 1.527,33 3,34 2,35 1.075,36 0.936,37 0.856,38 -0.045,39 3,40 4,41 4,42 4,43 170.733,44 39.105,45 -3.291,46 0.063,47 6.466,48 1.979,49 4.756,50 0.015,51 0.378,52 1,53 0.724,54 1.958,55 3.994,56 0.298,57 1.967,58 0.829,59 9,60 0.847,61 0.02,62 0.736,63 -0.052,64 1.775,65 0.964,66 1.031,67 1.563,68 0.179,69 0.136,70 1.835,71 0.036,72 2,73 3.839,74 1.639,75 19.162,76 -1.295,77 1.678,78 138.046,79 6.822,81 4.461,82 4.594,83 3.937,84 3.878,85 5.476,86 3.839,87 5.077,88 5.267,89 4.302,90 4.332,91 6.062,92 4.239,93 5.452,94 5.7,95 4.375,96 4.485,97 6.471,98 4.36,99 5.484,100 5.742,101 4.246,102 4.46,103 6.505,104 4.313,105 5.447,106 5.719,107 4.11,108 4.357,109 6.454,110 4.201,111 5.331,112 5.617,113 3.943,114 4.248,115 6.268,116 4.084,117 5.219,118 5.501,119 3.972,120 4.155,121 6.203,122 4.01,123 5.14,124 5.415,125 3.915,126 4.078,127 6.104,128 3.95,129 0.179,130 1.136,131 20.469,132 7.558,133 30.107,134 10.487,135 0.59,136 1.82,137 41.274,138 13.298,139 73.478,140 18.769,141 1.296,142 2.137,143 62.269,144 16.388,145 168.503,146 24.75,147 1.291,148 2.042,149 63.329,150 17.158,151 186.073,152 25.396,153 1.355,154 1.844,155 60.895,156 15.703,157 190.94,158 23.801,159 1.085,160 1.667,161 53.146,162 13.931,163 153.49,164 21.479,165 0.979,166 1.526,167 47.447,168 12.279,169 139.011,170 19.307,171 0.801,172 1.416,173 43.206,174 11.368,175 112.419,176 17.577,177 51,178 52,179 0.256,180 0.492,181 0.885,182 0.897,183 3.641,184 1.112,185 0.07,186 -0.08,187 -0.28,188 30,190 8,194 6,195 7,204 2,205 1,207 6,209 3,210 4,211 1,212 2,213 5,214 3,215 3,216 5,218 3,219 1,220 4,222 5,223 2,224 1,227 1,228 8,230 2,231 4,232 1,234 8,235 1,236 3,237 1,238 1,239 6,240 2,242 2,243 1,244 1,245 3,246 3074,247 24.681,248 24.681,249 24.681,250 24.681,251 24.681,252 24.217,253 29.386,254 14.831,255 25.227,256 19.144,257 19.144,258 19.144,259 19.144,260 19.144,261 18.258,262 32.19,263 6.96,264 20.069,265 4.683,266 3.166,267 0.65,268 0.575,269 4.32,273 1493,274 4.95,275 232.15,276 160.138,277 188.564,279 3.176,280 62.33,282 0.25,283 0.33,284 0.33,285 0.6,286 0.17,288 0.38,289 83.5,290 709,291 4.157,292 4.478,293 6.694,294 4.1,295 3.157,296 3.218,297 2.95,298 10.657,299 2.969,300 4.157,301 3.58,302 6.566,303 4.063,304 3.121,305 3.157,306 1.907,307 10.44,308 2.933,309 3.677,310 3.572,311 5.823,312 3.416,313 2.415,314 2.845,315 1.907,316 7.628,317 2.407,318 3.64,319 3.568,320 5.258,321 3.363,322 2.394,323 2.811,324 1.656,325 6.507,326 2.365,327 3.468,328 3.426,329 5.182,330 3.323,331 2.347,332 2.561,333 0.8,334 6.133,335 2.221,336 3.395,337 2.784,338 5.051,339 3.199,340 2.246,341 2.395,342 0.247,343 6.047,344 2.123,345 3.05,346 2.728,347 5.018,348 2.988,349 2.049,350 2.05,351 0.149,352 5.996,353 1.917,354 2.886,355 2.501,356 4.728,357 2.762,358 1.778,359 1.88,360 0.149,361 5.009,362 1.737,363 2.654,364 2.368,365 4.157,366 2.623,367 1.643,368 1.652,369 3.502,370 1.604,371 2.515,372 1.836,373 3.925,374 2.457,375 1.486,376 1.507,377 3.439,378 1.435,379 2.393,380 1.744,381 3.684,382 2.292,383 1.313,384 1.365,386 3.064,387 1.277,388 2.214,389 1.633,390 3.577,391 2.035,392 1.158,393 1.191,394 2.689,395 1.003,396 2.088,397 1.506,398 3.41,399 1.995,400 1.057,401 1.074,402 2.326,403 0.972,404 1.739,405 1.293,406 3.19,407 1.657,408 0.72,409 0.725,410 1.487,411 0.667,412 1.611,413 1.189,414 3.12,415 1.491,416 0.571,417 0.582,419 1.277,420 0.515,421 17.167,422 0.464,423 0.877,424 28.5,425 0.77,426 4.5,427 0.122,428 24,429 0.649,430 48.103,431 1.3,432 46.433,433 0.58,434 22.331,435 0.604,436 4.673,437 0.126,438 13.122,439 0.355,441 0.315,442 0.916,443 0.91,444 1.222,445 0.779,446 1.158,447 0.737,448 1.423,449 1.121,450 1.356,451 0.647,452 1.271,453 0.894,454 5.959} {0 CHEMBL1766350,1 3,2 0.024,3 1.049,4 0.067,5 0.077,6 0.34,7 0.109,8 7,9 -0.079,10 1.07,11 0.673,12 3,13 1.856,14 1.262,15 0.008,16 0.089,17 0.108,19 0.702,20 -0.087,21 1.513,22 2.045,23 4,24 1.061,25 -0.018,26 -0.087,27 3,28 2.049,29 0.764,30 0.797,31 0.582,32 1.529,33 6,34 6,35 0.961,36 0.836,37 0.605,38 0.049,39 5,40 5,41 5,42 5,43 213.417,44 50.18,45 -8.88,46 -0.065,47 6.672,48 2.09,49 4.373,50 0.013,51 0.707,53 0.702,54 2.033,55 4.167,56 0.287,57 2.019,58 1.01,60 0.73,61 0.018,62 0.501,63 -0.026,64 1.902,65 0.779,66 0.589,67 1.107,68 0.178,69 0.088,70 1.968,71 0.096,72 5,73 3.923,74 1.591,75 15.22,76 1.99,77 3.961,78 151.659,79 7.502,80 0.511,81 4.433,82 4.536,83 3.981,84 3.907,85 5.588,86 3.91,87 4.959,88 5.097,89 4.337,90 4.305,91 6.06,92 4.29,93 5.292,94 5.472,95 4.448,96 4.435,97 6.541,98 4.391,99 5.396,100 5.62,101 4.358,102 4.376,103 6.611,104 4.315,105 5.274,106 5.5,107 4.251,108 4.32,109 6.402,110 4.257,111 5.164,112 5.377,113 4.286,114 4.331,115 6.247,116 4.277,117 5.169,118 5.385,119 4.35,120 4.342,121 6.29,122 4.293,123 5.154,124 5.37,125 4.26,126 4.327,127 6.211,128 4.26,129 0.241,130 1.061,131 15.965,132 7.143,133 38.552,134 8.626,135 0.442,136 1.689,137 28.831,138 11.375,139 63.077,140 14.343,141 1.184,142 2.092,143 44.522,144 15.117,145 179.811,146 20.004,147 1.689,148 2.139,149 53.861,150 15.533,151 222.402,152 21.411,153 1.4,154 1.927,155 47.76,156 14.076,157 167.939,158 19.283,159 0.902,160 1.901,161 40.137,162 12.974,163 98.159,164 18.028,165 0.922,166 1.958,167 39.777,168 12.797,169 88.53,170 18.333,171 0.801,172 1.954,173 38.752,174 12.529,175 77.771,176 18.012,177 26,178 62,179 0.245,180 0.543,181 0.797,182 0.802,183 3.741,184 0.892,185 -1.74,186 -1.81,187 -1.82,188 40,194 4,195 6,199 13,200 3,201 2,202 1,203 1,206 2,207 14,208 1,209 7,213 15,214 9,215 1,217 1,218 9,219 2,221 2,222 5,224 10,225 2,226 2,228 1,229 14,230 2,231 7,232 6,234 2,235 12,236 10,237 5,240 7,242 12,243 4,245 6,246 4049,247 27.723,248 27.723,249 27.723,250 27.723,251 27.723,252 24.93,253 34.852,254 16.438,255 28.246,256 22.179,257 22.179,258 22.179,259 22.179,260 22.179,261 18.021,262 52.939,263 7.881,264 23.143,265 4.638,266 2.697,267 1.05,268 1.013,269 4.444,273 1349,274 3.674,275 124.649,276 616.402,279 2.35,280 56.115,282 0.25,283 0.33,284 0.33,285 0.7,286 0.17,288 0.4,289 91,290 624,291 4.26,292 3.505,293 6.87,294 4.206,295 3.255,296 3.877,297 1.151,298 11.17,299 3.084,300 4.237,301 3.166,302 5.895,303 3.842,304 2.88,305 3.703,306 1.151,307 8.538,308 2.772,309 4.083,310 2.946,311 5.85,312 3.659,313 2.706,314 3.447,315 0.657,316 7.897,317 2.576,318 3.902,319 2.901,320 5.791,321 3.518,322 2.536,323 3.439,324 0.522,325 7.699,326 2.495,327 3.886,328 2.746,329 5.627,330 3.488,331 2.496,332 3.253,334 7.292,335 2.476,336 3.444,337 2.663,338 5.362,339 3.313,340 2.373,341 2.675,343 7.029,344 2.221,345 3.365,346 2.649,347 5.336,348 3.233,349 2.303,350 2.619,352 6.96,353 2.128,354 3.349,355 2.458,356 5.101,357 3.088,358 2.129,359 2.388,361 6.29,362 2.033,363 3.303,364 2.409,365 4.977,366 2.975,367 2.054,368 2.303,369 5.934,370 1.876,371 3.058,372 1.973,373 4.684,374 2.693,375 1.732,376 2.217,377 5.057,378 1.659,379 2.914,380 1.64,381 3.891,382 2.482,383 1.491,384 2.082,386 3.151,387 1.476,388 2.905,389 1.601,390 3.641,391 2.468,392 1.474,393 2.073,394 3.128,395 1.463,396 2.5,397 1.409,398 3.63,399 2,400 1.003,401 1.5,402 2.506,403 1,404 2.5,405 1.296,406 3.618,407 2,408 1,409 1.5,410 2.136,411 1,412 2.242,413 1.067,414 3.298,415 1.91,416 1,417 1.152,419 2.136,420 0.905,421 18.933,422 0.462,423 0.976,424 49,425 1.195,426 23,427 0.561,428 26,429 0.634,430 39.735,431 0.969,432 45.867,433 0.612,434 44.251,435 1.079,436 10.131,437 0.247,438 9.738,439 0.238,441 0.338,442 0.97,443 0.835,444 1.038,445 1.058,446 0.931,447 1.083,448 1.249,449 0.995,450 1.167,451 0.983,452 1.075,453 1.015,454 4} {0 CHEMBL1766470,1 6,2 0.024,3 0.876,4 0.071,5 0.058,6 0.355,7 0.168,8 18,9 0.024,10 1.118,11 0.69,12 3,13 1.688,14 1.248,15 0.01,16 0.172,17 0.144,19 0.718,20 -0.023,21 1.513,22 2.085,23 14,24 0.932,25 -0.07,26 0.007,27 10,28 2.112,29 0.76,30 0.791,31 0.583,32 1.56,33 6,34 6,35 1.022,36 0.675,37 0.597,38 0.081,39 5,40 5,41 5,42 5,43 213.417,44 49.747,45 -8.439,47 6.672,48 2.061,49 4.29,50 0.013,51 0.697,53 0.708,54 2.034,55 4.265,56 0.282,57 2.02,58 0.979,60 0.71,61 0.017,62 0.565,63 0.097,64 1.835,65 0.74,66 0.594,67 1.098,68 0.153,69 0.109,70 1.922,71 0.047,72 4,73 3.901,74 1.583,75 12.939,76 0.917,77 0.842,78 123.507,79 7.216,80 0.472,81 4.25,82 4.365,83 3.759,84 3.724,85 5.387,86 3.713,87 4.785,88 4.937,89 4.124,90 4.148,91 5.84,92 4.112,93 5.172,94 5.377,95 4.267,96 4.314,97 6.398,98 4.247,99 5.279,100 5.509,101 4.19,102 4.316,103 6.485,104 4.225,105 5.221,106 5.466,107 4.083,108 4.29,109 6.307,110 4.179,111 5.148,112 5.411,113 4.076,114 4.227,115 6.151,116 4.127,117 5.027,118 5.285,119 4.05,120 4.099,121 6.133,122 4.022,123 4.855,124 5.115,125 3.835,126 3.922,127 5.926,128 3.838,129 0.197,130 0.911,131 14.186,132 5.976,133 36.049,134 7.634,135 0.273,136 1.472,137 25.084,138 9.717,139 54.95,140 13.124,141 1.042,142 1.846,143 40.886,144 13.297,145 173.654,146 18.775,147 1.361,148 1.93,149 47.47,150 13.977,151 206.264,152 20.085,153 1.006,154 1.864,155 44.517,156 13.655,157 154.12,158 20.053,159 0.691,160 1.819,161 40.954,162 12.121,163 93.906,164 18.828,165 0.777,166 1.655,167 36.186,168 9.724,169 86.394,170 15.741,171 0.674,172 1.388,173 30.459,174 8.009,175 70.697,176 13.042,177 26,178 50,179 0.254,180 0.562,181 0.801,182 0.808,183 3.531,184 0.923,185 -1.68,186 -1.75,187 -1.77,188 38.1,190 1,191 1,194 2,195 6,199 10,200 2,202 1,203 1,206 2,207 15,208 1,209 1,213 19,214 2,215 1,218 4,219 2,222 7,224 12,226 2,228 1,229 8,231 10,232 6,234 1,235 4,236 6,237 5,239 2,240 1,242 2,243 2,246 1887,247 22.242,248 22.242,249 22.242,250 22.242,251 22.242,252 20.195,253 24.259,254 13.092,255 22.535,256 17.677,257 17.677,258 17.677,259 17.677,260 17.677,261 14.729,262 33.209,263 6.178,264 18.262,265 4.395,266 2.479,267 0.996,268 0.952,269 4.223,271 1,272 1,273 917,274 3.464,275 102.814,276 376.035,279 1.96,280 46.171,282 0.75,283 0.5,284 0.83,285 0.9,286 0.67,287 0.5,288 0.74,289 73,290 427,291 4.259,292 3.505,293 6.87,294 4.206,295 3.255,296 3.747,297 0.68,298 11.17,299 3.084,300 4.249,301 3.347,302 6.499,303 4.01,304 3.011,305 3.711,306 0.657,307 10.177,308 3.008,309 4.105,310 2.913,311 5.894,312 3.686,313 2.731,314 3.298,316 7.925,317 2.605,318 3.736,319 2.663,320 5.791,321 3.312,322 2.372,323 3.253,325 7.695,326 2.278,327 3.395,328 2.657,329 5.639,330 3.278,331 2.303,332 2.478,334 7.292,335 2.219,336 3.303,337 2.361,338 5.247,339 3.233,340 2.278,341 2.362,343 6.4,344 2.128,345 3.228,346 2.258,347 4.901,348 2.948,349 1.992,350 2.303,352 5.698,353 1.904,354 3.104,355 1.769,356 4.184,357 2.705,358 1.711,359 2.291,361 3.906,362 1.699,363 2.781,364 1.443,365 3.892,366 2.317,367 1.317,368 1.908,369 2.88,370 1.317,371 2.5,372 1.38,373 3.618,374 2.086,375 1.116,376 1.5,377 2.637,378 1.081,379 2.5,380 1.296,381 3.555,382 2,383 1,384 1.5,386 2.345,387 1,388 2.344,389 1.086,390 3.459,391 2,392 1,393 1.309,394 2.136,395 1,396 2.185,397 1,398 3.287,399 1.863,400 0.931,401 1.083,402 2.136,403 0.863,404 2.008,405 1,406 3.247,407 1.679,408 0.71,409 0.946,410 1.728,411 0.686,412 1.618,413 0.952,414 3.247,415 1.477,416 0.618,417 0.618,419 1.464,420 0.525,421 15.267,422 0.463,423 0.806,424 36.5,425 1.106,426 16,427 0.485,428 20.5,429 0.621,430 32.587,431 0.987,432 37.533,433 0.596,434 30.946,435 0.938,436 7.359,437 0.223,438 8.593,439 0.26,441 0.354,442 0.981,443 0.886,444 1.018,445 1.062,446 0.952,447 0.927,448 1.319,449 1.007,450 1.237,451 0.935,452 1.15,453 0.875,454 4} {0 CHEMBL1766473,1 5,2 0.035,3 0.871,4 0.117,5 0.132,6 0.368,7 0.181,8 12,9 0.003,10 0.921,11 0.686,12 3,13 1.764,14 1.363,15 0.013,16 0.159,17 0.162,19 0.703,20 -0.117,21 1.58,22 2.207,23 3,24 0.949,25 0.05,26 -0.029,27 6,28 2.245,29 0.752,30 0.77,31 0.612,32 1.623,33 6,34 6,35 0.88,36 0.782,37 0.797,38 0.039,39 5,40 5,41 5,42 5,43 213.417,44 49.647,45 -5.766,46 -0.043,47 6.625,48 2.12,49 4.166,50 0.017,51 0.724,53 0.701,54 2.035,55 4.801,56 0.269,57 2.019,58 1.034,60 0.885,61 0.024,62 0.605,63 0.153,64 1.835,65 0.808,66 0.637,67 1.253,68 0.258,69 0.126,70 1.944,71 0.199,72 3,73 3.893,74 1.569,75 11.345,76 -0.253,77 0.064,78 105.08,79 6.698,80 0.152,81 4.233,82 4.358,83 3.69,84 3.668,85 5.234,86 3.651,87 4.874,88 5.042,89 4.149,90 4.21,91 5.774,92 4.159,93 5.333,94 5.552,95 4.268,96 4.432,97 6.415,98 4.321,99 5.473,100 5.766,101 4.1,102 4.322,103 6.499,104 4.177,105 5.17,106 5.442,107 3.878,108 4.083,109 6.207,110 3.962,111 5.006,112 5.305,113 3.803,114 3.92,115 5.948,116 3.824,117 4.705,118 4.94,119 3.751,120 3.749,121 5.846,122 3.689,123 4.677,124 4.954,125 3.52,126 3.635,127 5.674,128 3.536,129 0.19,130 0.902,131 15.478,132 6.082,133 30.204,134 8.279,135 0.28,136 1.58,137 29.657,138 10.994,139 50.056,140 15.728,141 1.034,142 2.017,143 49.059,144 15.48,145 166.073,146 23.331,147 1.576,148 1.897,149 58.946,150 14.538,151 213.648,152 23.929,153 1.059,154 1.51,155 43.188,156 10.384,157 141.033,158 17.373,159 0.774,160 1.318,161 36.545,162 8.096,163 87.62,164 14.395,165 0.65,166 1.105,167 26.693,168 6.226,169 69.685,170 10.728,171 0.651,172 0.982,173 26.169,174 5.932,175 62.331,176 10.396,177 26,178 51,179 0.258,180 0.514,181 0.78,182 0.787,183 3.408,184 0.987,185 -1.33,186 -1.41,187 -1.47,188 32.8,190 6,191 3,192 1,194 2,195 6,202 1,203 1,206 2,207 12,208 1,209 1,213 18,214 4,215 1,218 7,219 2,222 9,226 2,228 1,231 3,232 6,234 3,237 5,239 3,243 2,246 1216,247 19.187,248 19.187,249 19.187,250 19.187,251 19.187,252 18.593,253 16.125,254 10.635,255 19.469,256 16.234,257 16.234,258 16.234,259 16.234,260 16.234,261 15.318,262 19.479,263 5.07,264 16.809,265 4.361,266 2.806,267 1.193,268 1.148,269 4.112,271 1,272 1,273 740,274 3.391,275 79.055,276 426.776,277 325.428,279 1.734,280 45.211,282 0.75,283 0.67,284 0.83,285 0.9,286 0.67,287 0.5,288 0.76,289 65,290 329,291 4.475,292 3.506,293 7.289,294 4.456,295 3.46,296 3.765,297 0.657,298 13.118,299 3.449,300 4.257,301 3.474,302 6.87,303 4.206,304 3.255,305 3.408,307 11.17,308 3.084,309 4.074,310 2.896,311 5.894,312 3.695,313 2.732,314 3.253,316 8.083,317 2.635,318 3.552,319 2.663,320 5.791,321 3.508,322 2.519,323 2.583,325 7.795,326 2.486,327 3.377,328 2.663,329 5.709,330 3.302,331 2.361,332 2.395,334 7.596,335 2.212,336 3.303,337 2.541,338 5.578,339 3.233,340 2.303,341 2.303,343 7.292,344 2.128,345 3.115,346 2.115,347 5.061,348 3,349 2,350 2.24,352 6.076,353 2,354 3,355 2,356 5.061,357 3,358 2,359 2,361 6.076,362 2,363 3,364 2,365 4.877,366 2.818,367 1.866,368 2,369 5.546,370 1.773,371 2.242,372 1.418,373 3.896,374 1.916,375 1.009,376 1.154,377 2.519,378 0.912,379 2.009,380 1.296,381 3.618,382 1.688,383 0.721,384 0.947,386 1.749,387 0.694,388 1.618,389 0.995,390 3.461,391 1.477,392 0.618,393 0.618,394 1.464,395 0.525,396 1.356,397 0.774,398 3.396,399 1.196,400 0.312,401 0.324,402 0.733,403 0.272,404 1.018,405 0.355,406 3.396,407 1,412 1,414 3.253,415 1,421 13.267,422 0.457,423 1.011,424 23,425 0.793,426 4,427 0.138,428 19,429 0.655,430 37.396,431 1.29,432 35.333,433 0.579,434 16.387,435 0.565,436 3.431,437 0.118,438 10.402,439 0.359,440 0.038,441 0.407,442 0.957,443 0.932,444 1.167,445 1.005,446 1.067,447 0.81,448 1.371,449 0.971,450 1.298,451 0.777,452 1.183,453 0.715,454 4} {0 CHEMBL1766474,1 3,2 0.025,3 0.894,4 0.106,5 0.118,6 0.348,7 0.113,8 8,9 0.013,10 1.033,11 0.657,12 3,13 1.973,14 1.313,15 0.011,16 0.192,17 0.189,19 0.669,20 0.027,21 1.504,22 2.08,23 5,24 0.935,25 -0.048,26 0.006,27 4,28 2.132,29 0.767,30 0.78,31 0.582,32 1.551,33 6,34 6,35 0.984,36 0.763,37 0.643,38 0.03,39 5,40 5,41 5,42 5,43 213.417,44 49.251,45 -7.536,46 0.013,47 6.672,48 2.013,49 3.981,50 0.017,51 0.607,53 0.718,54 2.034,55 4.149,56 0.29,57 2.02,58 0.988,60 0.755,61 0.017,62 0.616,63 0.08,64 1.836,65 0.801,66 0.628,67 1.388,68 0.167,69 0.131,70 1.867,71 0.017,72 3,73 3.906,74 1.546,75 13.393,76 0.762,77 0.581,78 104.52,79 6.429,80 0.167,81 4.217,82 4.35,83 3.617,84 3.609,85 5.232,86 3.584,87 4.824,88 5.012,89 3.98,90 4.067,91 5.741,92 4.001,93 5.24,94 5.488,95 4.11,96 4.233,97 6.354,98 4.125,99 5.306,100 5.581,101 3.967,102 4.166,103 6.423,104 4.033,105 5.141,106 5.429,107 3.73,108 4.014,109 6.147,110 3.867,111 4.954,112 5.245,113 3.683,114 3.884,115 5.874,116 3.757,117 4.838,118 5.121,119 3.723,120 3.768,121 5.866,122 3.677,123 4.707,124 4.981,125 3.616,126 3.681,127 5.727,128 3.596,129 0.18,130 0.861,131 15.957,132 5.911,133 29.2,134 8.332,135 0.265,136 1.38,137 29.268,138 9.746,139 46.501,140 14.669,141 1.076,142 1.62,143 45.606,144 12.558,145 167.393,146 19.901,147 1.408,148 1.527,149 49.423,150 11.948,151 196.805,152 19.604,153 1.027,154 1.312,155 41.355,156 10.169,157 139.054,158 16.897,159 0.624,160 1.186,161 33.888,162 8.346,163 78.238,164 14.303,165 0.726,166 1.091,167 30.647,168 6.751,169 75.019,170 12.121,171 0.633,172 1.001,173 26.904,174 5.967,175 60.514,176 10.664,177 26,178 41,179 0.255,180 0.485,181 0.833,182 0.855,183 3.373,184 1.05,185 -1.1,186 -1.2,187 -1.28,188 30.6,190 8,191 1,194 2,195 6,202 1,203 1,206 2,207 9,208 1,209 1,213 10,214 2,215 1,218 3,219 2,222 3,224 3,226 2,228 1,229 1,231 5,232 6,234 1,236 5,237 5,239 1,242 3,243 2,246 1314,247 18.673,248 18.673,249 18.673,250 18.673,251 18.673,252 18.079,253 16.125,254 11.04,255 18.966,256 14.712,257 14.712,258 14.712,259 14.712,260 14.712,261 13.78,262 19.479,263 5.222,264 15.299,265 4.408,266 3.02,267 0.907,268 0.774,269 4.052,271 1,272 1,273 791,274 3.24,275 87.354,276 215.944,279 2.265,280 43.678,282 0.75,283 0.67,284 0.83,285 0.9,286 0.67,287 0.5,288 0.76,289 63,290 375,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.695,304 2.74,305 3.253,307 7.927,308 2.613,309 3.522,310 2.663,311 5.791,312 3.521,313 2.521,314 2.526,316 7.696,317 2.52,318 3.394,319 2.659,320 5.641,321 3.312,322 2.373,323 2.462,325 7.292,326 2.22,327 3.303,328 2.522,329 5.34,330 3.233,331 2.303,332 2.315,334 6.965,335 2.128,336 3.214,337 2.27,338 4.9,339 2.963,340 2.007,341 2.303,343 5.696,344 1.917,345 2.622,346 1.618,347 3.896,348 2.592,349 1.597,350 1.624,352 3.33,353 1.589,354 2.353,355 1.448,356 3.717,357 2.289,358 1.296,359 1.343,361 2.798,362 1.286,363 2.2,364 1.296,365 3.618,366 2,367 1,368 1.119,369 2.45,370 1,371 2.008,372 1.269,373 3.462,374 1.912,375 0.998,376 1,377 2.136,378 0.907,379 2,380 1,381 3.279,382 1.693,383 0.726,384 0.947,386 1.744,387 0.7,388 1.618,389 0.99,390 3.247,391 1.477,392 0.618,393 0.618,394 1.464,395 0.525,396 1.465,397 0.779,398 3.075,399 1.368,400 0.393,401 0.419,402 0.913,403 0.381,404 1.33,405 0.427,406 2.797,407 1.174,408 0.287,409 0.296,410 0.65,411 0.252,412 0.882,413 0.285,414 2.294,415 0.704,416 -0.162,417 -0.167,419 -0.368,420 -0.139,421 12.767,422 0.456,423 0.703,424 21.5,425 0.768,426 4,427 0.143,428 17.5,429 0.625,430 33.978,431 1.214,432 35.233,433 0.568,434 15.787,435 0.564,436 3.447,437 0.123,438 10.023,439 0.358,441 0.345,442 0.982,443 1,444 1.298,445 1.034,446 1.177,447 0.857,448 1.53,449 1.048,450 1.445,451 0.832,452 1.303,453 0.778,454 4} {0 CHEMBL1766482,1 3,2 0.022,3 0.966,4 0.116,5 0.125,6 0.329,7 0.071,8 7,9 -0.02,10 1.043,11 0.635,12 3,13 2.165,14 1.594,15 0.011,16 0.216,17 0.203,19 0.643,20 0.077,21 1.457,22 2.022,23 6,24 0.985,25 -0.036,26 -0.015,27 3,28 2.071,29 0.728,30 0.737,31 0.563,32 1.528,33 6,34 6,35 0.976,36 0.741,37 0.619,38 0.045,39 5,40 5,41 5,42 5,43 213.417,44 49.239,45 -8.441,46 0.025,47 6.85,48 1.938,49 3.901,50 0.015,51 0.379,52 1,53 0.732,54 1.985,55 3.869,56 0.3,57 2.014,58 0.949,60 0.694,61 0.017,62 2.313,63 0.054,64 1.823,65 0.673,66 0.556,67 1.463,68 0.15,69 0.163,70 1.794,71 0.033,72 2,73 3.859,74 1.507,75 15.655,76 1.795,77 3.221,78 110.975,79 6.188,80 0.167,81 4.271,82 4.411,83 3.626,84 3.65,85 5.28,86 3.613,87 4.866,88 5.068,89 3.949,90 4.069,91 5.769,92 3.989,93 5.252,94 5.512,95 4.089,96 4.213,97 6.359,98 4.101,99 5.307,100 5.58,101 3.984,102 4.176,103 6.428,104 4.046,105 5.189,106 5.477,107 3.766,108 4.077,109 6.18,110 3.922,111 5.047,112 5.345,113 3.717,114 3.975,115 5.933,116 3.831,117 4.938,118 5.227,119 3.734,120 3.881,121 5.92,122 3.758,123 4.838,124 5.128,125 3.599,126 3.796,127 5.771,128 3.664,129 0.161,130 0.897,131 17.366,132 6.307,133 27.895,134 9.059,135 0.236,136 1.378,137 30.986,138 9.919,139 44.185,140 15.277,141 1.047,142 1.573,143 45.982,144 12.233,145 164.75,146 19.729,147 1.341,148 1.521,149 48.896,150 11.826,151 190.615,152 19.469,153 0.967,154 1.377,155 42.558,156 10.759,157 135.083,158 17.826,159 0.605,160 1.274,161 36.469,162 9.323,163 78.654,164 15.818,165 0.702,166 1.179,167 33.269,168 8.093,169 76.906,170 13.972,171 0.614,172 1.076,173 30,174 7.46,175 62.325,176 12.787,177 47,178 39,179 0.245,180 0.461,181 0.809,182 0.861,183 3.406,184 1.098,185 -2.24,186 -2.28,187 -2.25,188 29.9,189 1,190 9,194 2,195 6,202 1,203 1,206 2,207 9,208 1,209 1,213 8,214 2,215 1,218 3,219 2,222 3,224 5,226 2,228 1,229 4,231 3,232 6,234 1,235 3,236 3,237 5,239 1,240 2,242 3,243 2,245 1,246 1597,247 19.355,248 19.355,249 19.355,250 19.355,251 19.355,252 18.761,253 16.125,254 11.922,255 19.649,256 14.695,257 14.695,258 14.695,259 14.695,260 14.695,261 13.763,262 19.479,263 5.648,264 15.282,265 4.559,266 3.238,267 1.097,268 0.78,269 4.071,271 1,272 1,273 923,274 4,275 96.355,276 114.271,279 2.656,280 44.047,282 0.75,283 0.5,284 0.67,285 0.9,286 0.5,288 0.62,289 65,290 454,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.694,304 2.74,305 3.253,307 7.927,308 2.611,309 3.395,310 2.663,311 5.791,312 3.313,313 2.373,314 2.468,316 7.696,317 2.22,318 3.303,319 2.659,320 5.64,321 3.233,322 2.303,323 2.316,325 7.292,326 2.128,327 3.219,328 2.277,329 4.9,330 2.994,331 2.027,332 2.303,334 5.698,335 1.965,336 2.914,337 1.912,338 3.919,339 2.887,340 1.897,341 1.917,343 3.815,344 1.871,345 2.682,346 1.677,347 3.89,348 2.654,349 1.659,350 1.684,352 3.301,353 1.649,354 2.357,355 1.45,356 3.671,357 2.31,358 1.315,359 1.349,361 2.638,362 1.308,363 2.222,364 1.296,365 3.618,366 1.967,367 1.03,368 1.149,369 2.407,370 0.961,371 2.012,372 1.293,373 3.35,374 1.811,375 0.843,376 0.947,377 1.786,378 0.813,379 1.868,380 1.01,381 3.256,382 1.674,383 0.703,384 0.846,386 1.517,387 0.68,388 1.618,389 0.877,390 3.071,391 1.477,392 0.618,393 0.618,394 1.464,395 0.525,396 1.401,397 0.729,398 2.854,399 1.339,400 0.359,401 0.373,402 0.749,403 0.348,404 1.327,405 0.393,406 2.434,407 1.179,408 0.288,409 0.296,410 0.577,411 0.255,412 0.913,413 0.288,414 2.238,415 0.831,416 -0.123,417 -0.127,419 -0.244,420 -0.112,421 13.267,422 0.457,423 0.634,424 21.5,425 0.741,426 4,427 0.138,428 17.5,429 0.603,430 35.83,431 1.236,432 37.133,433 0.554,434 15.961,435 0.55,436 3.447,437 0.119,438 10.505,439 0.362,441 0.294,442 0.989,443 1.054,444 1.379,445 1.053,446 1.254,447 0.871,448 1.56,449 1.068,450 1.468,451 0.854,452 1.323,453 0.809,454 4} {0 CHEMBL1766489,1 4,2 0.022,3 0.965,4 0.073,5 0.082,6 0.329,7 0.086,8 5,9 -0.021,10 1.039,11 0.657,12 3,13 2.015,14 1.387,15 0.011,16 0.166,17 0.155,18 1,19 0.665,20 0.063,21 1.464,22 2.021,23 4,24 0.988,25 -0.038,26 -0.019,27 3,28 2.062,29 0.76,30 0.77,31 0.563,32 1.528,33 6,34 6,35 0.983,36 0.755,37 0.666,38 0.043,39 5,40 6,41 6,42 6,43 256.1,44 57.922,45 -8.512,46 0.008,47 6.85,48 1.938,49 4.007,50 0.015,51 0.379,52 1,53 0.732,54 1.982,55 3.869,56 0.3,57 2.009,58 0.963,59 1,60 0.735,61 0.017,62 2.313,63 0.051,64 1.816,65 0.731,66 0.626,67 1.456,68 0.15,69 0.153,70 1.794,71 0.035,72 2,73 3.849,74 1.556,75 15.655,76 0.113,77 0.013,78 108.303,79 6.409,80 0.167,81 4.254,82 4.387,83 3.631,84 3.61,85 5.31,86 3.589,87 4.838,88 5.029,89 3.953,90 4.031,91 5.794,92 3.967,93 5.228,94 5.481,95 4.092,96 4.179,97 6.371,98 4.08,99 5.284,100 5.551,101 3.987,102 4.14,103 6.439,104 4.024,105 5.163,106 5.445,107 3.771,108 4.037,109 6.194,110 3.897,111 5.018,112 5.308,113 3.722,114 3.931,115 5.951,116 3.804,117 4.905,118 5.185,119 3.739,120 3.832,121 5.939,122 3.729,123 4.802,124 5.082,125 3.604,126 3.743,127 5.793,128 3.631,129 0.22,130 0.861,131 16.727,132 5.976,133 36.303,134 8.509,135 0.35,136 1.319,137 29.958,138 9.384,139 59.524,140 14.427,141 1.181,142 1.499,143 45.39,144 11.608,145 182.796,146 18.906,147 1.487,148 1.443,149 48.612,150 11.191,151 210.576,152 18.668,153 1.119,154 1.303,155 42.407,156 10.131,157 154.441,158 17.033,159 0.741,160 1.202,161 36.171,162 8.709,163 93.575,164 15.011,165 0.8,166 1.109,167 32.73,168 7.495,169 86.81,170 13.14,171 0.703,172 1.007,173 29.432,174 6.869,175 72.402,176 11.946,177 47,178 39,179 0.255,180 0.48,181 0.839,182 0.882,183 3.406,184 1.059,185 -0.37,186 -0.5,187 -0.66,188 29.2,190 8,194 3,195 6,202 1,203 1,206 2,207 7,208 1,209 1,212 1,213 6,214 2,215 1,216 1,218 3,219 2,220 1,222 3,224 3,226 2,228 2,229 2,231 3,232 6,234 2,235 1,236 3,237 5,239 2,242 3,243 2,246 1597,247 19.355,248 19.355,249 19.355,250 19.355,251 19.355,252 18.761,253 17.203,254 11.922,255 19.687,256 14.695,257 14.695,258 14.695,259 14.695,260 14.695,261 13.763,262 19.479,263 5.648,264 15.347,265 4.467,266 3.096,267 0.904,268 0.646,269 4.071,271 1,272 1,273 923,274 4,275 96.355,276 114.271,279 2.656,280 48.832,282 0.75,283 0.5,284 0.67,285 0.8,286 0.5,288 0.6,289 66,290 454,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.694,304 2.74,305 3.253,307 7.927,308 2.611,309 3.395,310 2.663,311 5.791,312 3.313,313 2.373,314 2.468,316 7.696,317 2.22,318 3.303,319 2.659,320 5.64,321 3.233,322 2.303,323 2.316,325 7.292,326 2.128,327 3.219,328 2.277,329 4.9,330 2.994,331 2.027,332 2.303,334 5.698,335 1.964,336 2.914,337 1.953,338 3.919,339 2.884,340 1.897,341 1.917,343 3.815,344 1.865,345 2.682,346 1.767,347 3.89,348 2.644,349 1.659,350 1.684,352 3.301,353 1.632,354 2.357,355 1.489,356 3.671,357 2.294,358 1.315,359 1.349,361 2.638,362 1.284,363 2.222,364 1.384,365 3.618,366 1.958,367 1.03,368 1.149,369 2.407,370 0.951,371 2.012,372 1.296,373 3.35,374 1.795,375 0.843,376 0.947,377 1.786,378 0.798,379 1.868,380 1.052,381 3.256,382 1.669,383 0.703,384 0.846,386 1.517,387 0.677,388 1.618,389 0.951,390 3.071,391 1.477,392 0.618,393 0.618,394 1.464,395 0.525,396 1.401,397 0.763,398 2.854,399 1.311,400 0.359,401 0.373,402 0.749,403 0.337,404 1.327,405 0.481,406 2.434,407 1.177,408 0.288,409 0.296,410 0.577,411 0.253,412 0.913,413 0.323,414 2.238,415 0.802,416 -0.123,417 -0.127,419 -0.244,420 -0.11,421 13.1,422 0.452,423 0.634,424 21.75,425 0.75,426 4,427 0.138,428 17.75,429 0.612,430 34.696,431 1.196,432 37.3,433 0.574,434 17.096,435 0.59,436 3.785,437 0.131,438 10.167,439 0.351,441 0.298,442 1.016,443 1.027,444 1.361,445 1.064,446 1.221,447 0.9,448 1.586,449 1.074,450 1.488,451 0.879,452 1.337,453 0.8,454 4} {0 CHEMBL1911831,1 2,2 0.026,3 0.902,4 -0.029,5 -0.005,6 0.338,7 -0.13,8 9,9 0.015,10 1.073,11 0.73,12 1,13 1.637,14 0.836,15 0.009,16 0.064,17 0.045,18 1,19 0.748,20 0.038,21 1.512,22 2.174,23 5,24 0.971,25 -0.027,26 -0.014,27 5,28 2.14,29 0.85,30 0.871,31 0.575,32 1.537,33 2,34 2,35 1.029,36 1.062,37 1.024,38 -0.034,39 3,40 4,41 4,42 4,43 170.733,44 39.252,45 -4.106,46 -0.082,47 7.314,48 1.949,49 4.855,50 0.019,51 0.381,52 1,53 0.731,54 2.049,55 4.15,56 0.298,57 2.045,58 1.025,59 8,60 0.979,61 0.026,62 0.814,63 0.01,64 1.847,65 1.202,66 1.309,67 1.537,68 0.182,69 0.169,70 1.794,71 0.004,72 2,73 3.872,74 1.57,75 20.238,76 2.017,77 4.069,78 164.062,79 6.765,80 0.25,81 4.564,82 4.688,83 4.115,84 4.029,85 5.565,86 3.978,87 5.159,88 5.351,89 4.402,90 4.441,91 6.24,92 4.359,93 5.5,94 5.73,95 4.559,96 4.651,97 6.554,98 4.536,99 5.615,100 5.855,101 4.554,102 4.688,103 6.695,104 4.56,105 5.625,106 5.877,107 4.411,108 4.637,109 6.667,110 4.491,111 5.547,112 5.819,113 4.239,114 4.528,115 6.527,116 4.351,117 5.414,118 5.685,119 4.093,120 4.415,121 6.351,122 4.236,123 5.348,124 5.619,125 3.984,126 4.311,127 6.294,128 4.154,129 0.171,130 1.276,131 25.28,132 8.836,133 36.387,134 12.048,135 0.597,136 2.017,137 43.018,138 14.467,139 94.339,140 20.421,141 0.992,142 2.523,143 63.134,144 19.971,145 146.96,146 28.002,147 1.135,148 2.661,149 71.91,150 21.518,151 186.142,152 30.254,153 1.148,154 2.563,155 72.681,156 20.967,157 192.841,158 30.078,159 1.161,160 2.312,161 66.767,162 19.706,163 176.035,164 28.244,165 0.892,166 2.056,167 61.198,168 18.071,169 137.401,170 25.284,171 0.891,172 1.871,173 53.739,174 15.106,175 147.038,176 22.475,177 86,178 60,179 0.236,180 0.519,181 0.893,182 0.9,183 3.764,184 1.118,185 -1.56,186 -1.63,187 -1.67,188 33.3,190 8,193 2,194 5,195 4,199 6,200 2,201 2,204 1,207 13,208 1,209 4,210 3,212 3,213 12,214 9,215 3,216 5,218 13,219 1,220 6,222 10,224 6,225 2,226 1,227 1,228 5,229 8,230 1,231 3,232 1,233 1,234 4,235 11,236 1,239 4,240 11,242 2,243 3,245 8,246 4036,247 27.725,248 27.725,249 27.725,250 27.725,251 27.725,252 26.052,253 26.576,254 16.585,255 28.234,256 21.585,257 21.585,258 21.585,259 21.585,260 21.585,261 18.855,262 27.823,263 7.711,264 22.48,265 4.922,266 3.039,267 0.55,268 0.506,269 4.442,273 1773,274 5.523,276 467.708,278 242.985,279 3.073,280 66.079,282 0.25,283 0.33,284 0.33,285 0.7,286 0.17,288 0.4,289 93,290 850,291 4.922,292 4.705,293 7.43,294 4.393,295 3.462,296 4.855,297 1.907,298 13.04,299 3.219,300 4.446,301 3.574,302 6.694,303 4.1,304 3.157,305 4.276,306 0.8,307 10.657,308 2.969,309 4.157,310 3.426,311 6.63,312 3.978,313 3.011,314 3.157,315 0.8,316 10.495,317 2.888,318 3.672,319 3.176,320 5.823,321 3.392,322 2.402,323 3.054,324 0.149,325 7.628,326 2.389,327 3.659,328 2.728,329 5.743,330 3.324,331 2.376,332 2.828,334 7.445,335 2.237,336 3.395,337 2.493,338 5.182,339 3.292,340 2.331,341 2.427,343 6.093,344 2.221,345 3.118,346 2.368,347 5.035,348 2.988,349 2.049,350 2.395,352 5.996,353 1.918,354 3.05,355 1.956,356 4.801,357 2.842,358 1.85,359 2.05,361 4.537,362 1.833,363 2.91,364 1.788,365 4.179,366 2.618,367 1.633,368 2.031,369 3.76,370 1.618,371 2.848,372 1.744,373 3.928,374 2.612,375 1.618,376 1.855,377 3.664,378 1.595,379 2.698,380 1.618,381 3.865,382 2.524,383 1.555,384 1.769,386 3.413,387 1.499,388 2.642,389 1.563,390 3.76,391 2.37,392 1.388,393 1.638,394 2.927,395 1.36,396 2.461,397 1.506,398 3.63,399 2.242,400 1.249,401 1.446,402 2.86,403 1.24,404 2.183,405 1.287,406 3.528,407 2.026,408 1.083,409 1.099,410 2.395,411 1.015,412 2.097,413 1.197,414 3.385,415 1.845,416 0.891,417 1.07,419 2.002,420 0.844,421 19.767,422 0.471,423 1.109,424 41,425 0.976,426 15,427 0.357,428 26,429 0.619,430 50.458,431 1.201,432 51.033,433 0.567,434 36.889,435 0.878,436 7.515,437 0.179,438 12.548,439 0.299,440 0.042,441 0.268,442 0.823,443 0.962,444 1.354,445 0.831,446 1.159,447 0.81,448 1.204,449 0.981,450 1.098,451 0.674,452 1.092,453 0.863,454 5.469} {0 CHEMBL1922579,1 4,2 0.019,3 0.945,4 0.077,5 0.075,6 0.327,7 0.058,8 4,9 0.003,10 1.036,11 0.735,12 3,13 1.465,14 0.832,15 0.011,16 0.183,17 0.185,18 1,19 0.739,20 0.099,21 1.429,22 2.038,23 4,24 0.948,25 -0.072,26 0.011,28 2.058,29 0.847,30 0.852,31 0.548,32 1.512,33 3,34 3,35 1.035,36 0.899,37 0.935,38 -0.086,39 3,40 4,41 4,42 4,43 170.733,44 38.399,45 -3.877,46 -0.003,47 6.63,48 1.861,49 4.15,50 0.015,51 0.3,52 2,53 0.748,54 1.945,55 3.668,56 0.306,57 1.976,58 0.94,59 2,60 0.938,61 0.024,62 2.561,63 -0.007,64 1.786,65 0.912,66 0.904,67 1.454,68 0.15,69 0.199,70 1.714,71 0.016,72 1,73 3.655,74 1.38,75 10.45,76 1.076,77 1.159,78 78.935,79 5.866,81 3.938,82 4.074,83 3.228,84 3.337,85 4.923,86 3.283,87 4.525,88 4.728,89 3.518,90 3.741,91 5.425,92 3.637,93 4.892,94 5.155,95 3.698,96 3.894,97 5.941,98 3.765,99 4.945,100 5.216,101 3.574,102 3.846,103 6.007,104 3.698,105 4.868,106 5.163,107 3.349,108 3.732,109 5.823,110 3.551,111 4.719,112 5.018,113 3.156,114 3.604,115 5.624,116 3.412,117 4.591,118 4.894,119 2.998,120 3.49,121 5.384,122 3.292,123 4.465,124 4.766,125 2.915,126 3.373,127 5.264,128 3.183,129 0.094,130 0.618,131 12.687,132 4.83,133 18.524,134 6.845,135 0.172,136 0.959,137 22.036,138 7.6,139 31.033,140 11.308,141 0.549,142 1.142,143 31.162,144 9.237,145 90.869,146 14.393,147 0.715,148 1.097,149 32.868,150 8.871,151 111.525,152 14.116,153 0.663,154 0.981,155 29.739,156 8.061,157 90.244,158 12.899,159 0.485,160 0.851,161 25.251,162 7.185,163 72.649,164 11.382,165 0.327,166 0.753,167 21.906,168 6.454,169 47.772,170 10.162,171 0.276,172 0.669,173 19.318,174 5.691,175 40.644,176 8.972,177 37,178 25,179 0.245,180 0.497,181 0.905,182 0.92,183 3.055,184 1.156,185 -2.55,186 -2.58,187 -2.51,188 30.6,189 1,190 6,194 2,195 4,197 1,198 1,207 7,212 4,213 5,216 6,220 3,224 4,227 1,228 3,229 3,234 5,235 2,239 5,240 2,245 2,246 572,247 13.38,248 13.38,249 13.38,250 13.38,251 13.38,252 13.173,253 12.569,254 8.344,255 13.544,256 9.719,257 9.719,258 9.719,259 9.719,260 9.719,261 9.309,262 14.551,263 3.834,264 10.055,265 4.234,266 2.807,267 0.505,268 0.424,269 3.692,271 1,272 1,273 409,274 3.391,276 75.924,279 1.605,280 30.519,282 1,283 1,284 0.83,285 1,286 1,287 1,288 0.98,289 44.5,290 209,291 4.264,292 3.54,293 6.659,294 4.109,295 3.149,296 3.445,297 1.177,298 10.472,299 3.016,300 3.498,301 2.866,302 5.828,303 3.359,304 2.405,305 2.543,306 0.657,307 7.699,308 2.287,309 3.22,310 2.493,311 5.259,312 3.035,313 2.081,314 2.232,315 0.497,316 6.184,317 1.976,318 2.875,319 1.912,320 3.941,321 2.865,322 1.87,323 1.875,325 3.747,326 1.86,327 2.555,328 1.71,329 3.785,330 2.531,331 1.545,332 1.552,334 3.085,335 1.522,336 2.135,337 1.516,338 3.458,339 2.077,340 1.119,341 1.127,343 2.301,344 1.067,345 1.844,346 1.191,347 3.076,348 1.769,349 0.843,350 0.844,352 1.623,353 0.773,354 1.556,355 1.04,356 3.019,357 1.422,358 0.474,359 0.484,361 0.81,362 0.445,363 1.375,364 0.715,365 2.6,366 1.146,367 0.288,368 0.298,369 0.635,370 0.245,371 1.175,372 0.445,373 2.311,374 1.008,375 0.079,376 0.085,377 0.128,378 0.072,379 0.706,380 -0.082,381 1.906,382 0.643,383 -0.308,384 -0.311,386 -0.527,387 -0.292,388 0.229,389 -0.483,390 1.58,391 0.18,392 -0.785,393 -0.789,394 -1.514,395 -0.754,397 -0.715,398 1.503,399 -0.137,400 -1.08,401 -1.117,402 -2.396,403 -1.003,404 -0.291,405 -0.847,406 1.249,407 -0.403,408 -1.292,409 -1.293,410 -2.915,411 -1.147,412 -0.399,413 -1.012,414 1.204,415 -0.465,416 -1.408,417 -1.41,419 -3.265,420 -1.305,421 9.233,422 0.462,423 0.387,424 12.5,425 0.625,426 1,427 0.05,428 11.5,429 0.575,430 23.435,431 1.172,432 26.167,433 0.534,434 8.304,435 0.415,436 1.995,437 0.1,438 7.618,439 0.381,441 0.271,442 1.069,443 1.147,444 1.364,445 1.094,446 1.279,447 0.895,448 1.473,449 1.136,450 1.416,451 0.873,452 1.328,453 0.715,454 5.347} {0 CHEMBL205982,1 1,2 0.03,3 0.887,4 -0.015,5 0.013,6 0.354,7 -0.131,8 8,9 0.015,10 1.069,11 0.744,12 1,13 1.437,14 0.764,15 0.009,16 0.088,17 0.067,18 1,19 0.766,20 0.032,21 1.527,22 2.174,23 4,24 0.991,25 -0.035,26 -0.047,27 4,28 2.14,29 0.851,30 0.876,31 0.585,32 1.58,33 2,34 2,35 1.034,36 1.031,37 0.997,38 -0.044,39 3,40 4,41 4,42 4,43 170.733,44 39.24,45 -4.086,46 -0.142,47 7.281,48 1.954,49 4.713,50 0.023,51 0.471,52 1,53 0.732,54 2.049,55 4.392,56 0.289,57 2.045,58 1.087,59 6,60 0.985,61 0.029,62 0.881,63 0.029,64 1.848,65 1.296,66 1.421,67 1.506,68 0.194,69 0.187,70 1.782,71 0.006,72 2,73 3.849,74 1.6,75 14.588,76 1.475,77 2.177,78 132.603,79 6.982,80 0.306,81 4.342,82 4.457,83 3.944,84 3.817,85 5.359,86 3.769,87 4.93,88 5.111,89 4.241,90 4.235,91 6.052,92 4.165,93 5.266,94 5.477,95 4.42,96 4.461,97 6.371,98 4.357,99 5.412,100 5.641,101 4.413,102 4.507,103 6.531,104 4.385,105 5.424,106 5.669,107 4.247,108 4.446,109 6.498,110 4.302,111 5.327,112 5.596,113 4.041,114 4.313,115 6.33,116 4.13,117 5.16,118 5.428,119 3.855,120 4.166,121 6.104,122 3.985,123 5.072,124 5.336,125 3.697,126 4.032,127 6.05,128 3.874,129 0.172,130 1.017,131 20.333,132 7.046,133 36.076,134 9.352,135 0.533,136 1.626,137 34.113,138 11.483,139 86.116,140 15.82,141 0.868,142 2.065,143 50.403,144 16.374,145 126.118,146 22.228,147 1.017,148 2.218,149 59.601,150 18.101,151 164.457,152 24.716,153 1.037,154 2.126,155 60.731,156 17.623,157 172.182,158 24.618,159 1.037,160 1.875,161 55.068,162 16.378,163 154.281,164 22.881,165 0.709,166 1.615,167 49.641,168 14.484,169 113.963,170 19.73,171 0.805,172 1.429,173 42.008,174 11.509,175 130.903,176 16.774,177 69,178 51,179 0.253,180 0.543,181 0.883,182 0.892,183 3.56,184 1.103,185 -1.48,186 -1.56,187 -1.61,188 33.8,190 4,193 2,194 4,195 4,199 6,200 2,201 2,207 10,208 1,209 3,210 2,212 1,213 10,214 8,215 3,216 3,218 11,219 1,220 4,222 8,224 4,225 2,226 1,227 1,228 5,229 5,231 2,232 1,234 4,235 7,236 1,239 4,240 8,241 2,242 1,245 6,246 2044,247 22.327,248 22.327,249 22.327,250 22.327,251 22.327,252 20.81,253 20.106,254 13.026,255 22.8,256 17.619,257 17.619,258 17.619,259 17.619,260 17.619,261 15.191,262 22.339,263 5.974,264 18.481,265 4.55,266 2.715,267 0.556,268 0.5,269 4.236,272 1,273 1038,274 4.637,276 336.214,278 173.886,279 2.073,280 54.729,282 1,283 0.5,284 0.83,285 1,286 0.67,288 0.71,289 75.5,290 496,291 4.922,292 4.705,293 7.43,294 4.393,295 3.462,296 4.855,297 0.8,298 13.04,299 3.219,300 4.446,301 3.426,302 6.694,303 4.1,304 3.157,305 4.276,306 0.8,307 10.657,308 2.969,309 4.157,310 3.176,311 6.63,312 3.978,313 3.011,314 3.157,316 10.495,317 2.888,318 3.672,319 2.728,320 5.823,321 3.327,322 2.396,323 3.054,325 7.628,326 2.238,327 3.396,328 2.493,329 5.743,330 3.292,331 2.331,332 2.427,334 7.445,335 2.222,336 3.118,337 2.369,338 5.182,339 2.996,340 2.054,341 2.396,343 5.997,344 1.932,345 3.054,346 1.926,347 4.801,348 2.781,349 1.801,350 2.055,352 4.537,353 1.757,354 2.906,355 1.712,356 4.179,357 2.618,358 1.618,359 2.03,361 3.745,362 1.618,363 2.794,364 1.618,365 3.946,366 2.515,367 1.551,368 1.802,369 3.627,370 1.489,371 2.698,372 1.556,373 3.783,374 2.299,375 1.33,376 1.764,377 2.915,378 1.286,379 2.369,380 1.366,381 3.73,382 2.242,383 1.248,384 1.362,386 2.855,387 1.24,388 2.181,389 1.263,390 3.496,391 1.91,392 0.987,393 1.079,394 2.15,395 0.903,396 1.995,397 1.156,398 3.325,399 1.767,400 0.796,401 0.979,402 1.907,403 0.769,404 1.635,405 0.984,406 3.182,407 1.53,408 0.597,409 0.613,410 1.197,411 0.551,412 1.41,413 0.717,414 2.996,415 1.274,416 0.394,417 0.399,419 0.865,420 0.343,421 16.033,422 0.472,423 1.003,424 34.75,425 1.022,426 13.5,427 0.397,428 21.25,429 0.625,430 37.856,431 1.113,432 40.967,433 0.577,434 30.502,435 0.897,436 6.502,437 0.191,438 9.666,439 0.284,440 0.052,441 0.299,442 0.845,443 0.943,444 1.328,445 0.9,446 1.116,447 0.865,448 1.137,449 0.957,450 1.018,451 0.718,452 1.018,453 0.831,454 5.824} {0 CHEMBL408500,1 4,2 0.019,3 0.955,4 0.094,5 0.096,6 0.326,7 -0.077,8 5,9 -0.001,10 1.017,11 0.664,12 1,13 1.905,14 1.127,15 0.011,16 0.203,17 0.146,18 1,19 0.664,20 0.06,21 1.421,22 2.048,23 4,24 0.952,25 -0.07,26 0.01,27 1,28 2.067,29 0.801,30 0.801,31 0.547,32 1.504,33 2,34 2,35 1.058,36 0.912,37 0.891,38 -0.045,39 3,40 4,41 4,42 4,43 170.733,44 38.526,45 -3.628,46 0.002,47 6.665,48 1.861,49 3.767,50 0.015,51 0.3,52 2,53 0.748,54 1.947,55 3.676,56 0.307,57 1.977,58 0.93,59 3,60 0.898,61 0.024,62 2.561,63 -0.012,64 1.78,65 0.883,66 0.871,67 1.647,68 0.15,69 0.199,70 1.714,71 0.029,72 1,73 3.663,74 1.355,75 10.4,76 1.706,77 2.909,78 78.747,79 5.676,81 3.974,82 4.113,83 3.241,84 3.356,85 4.913,86 3.296,87 4.588,88 4.803,89 3.534,90 3.768,91 5.416,92 3.658,93 4.973,94 5.243,95 3.715,96 3.952,97 5.954,98 3.809,99 5.037,100 5.316,101 3.618,102 3.948,103 6.013,104 3.782,105 5.004,106 5.302,107 3.369,108 3.844,109 5.901,110 3.646,111 4.843,112 5.155,113 3.175,114 3.685,115 5.697,116 3.472,117 4.662,118 4.974,119 3.008,120 3.538,121 5.407,122 3.326,123 4.525,124 4.834,125 2.925,126 3.418,127 5.276,128 3.216,129 0.091,130 0.637,131 13.395,132 4.946,133 15.306,134 7.178,135 0.201,136 0.993,137 23.551,138 7.666,139 27.356,140 11.763,141 0.737,142 1.194,143 33.598,144 9.68,145 89.42,146 15.223,147 0.715,148 1.178,149 35.172,150 9.845,151 95.994,152 15.634,153 0.637,154 1.054,155 32.986,156 9.069,157 88.633,158 14.524,159 0.527,160 0.898,161 27.565,162 7.81,163 73.321,164 12.485,165 0.335,166 0.773,167 22.807,168 6.68,169 42.793,170 10.643,171 0.28,172 0.684,173 19.985,174 5.863,175 35.568,176 9.342,177 37,178 25,179 0.239,180 0.41,181 0.882,182 0.914,183 3.055,184 1.201,185 -2.7,186 -2.71,187 -2.64,188 29.4,189 1,190 7,194 3,195 4,207 7,209 1,213 6,214 1,215 3,218 1,219 1,222 1,224 3,227 1,228 4,229 2,231 1,234 4,235 1,236 1,239 4,242 1,246 574,247 13.38,248 13.38,249 13.38,250 13.38,251 13.38,252 13.38,253 9.133,254 8.355,255 13.589,256 9.729,257 9.729,258 9.729,259 9.729,260 9.729,261 9.729,262 11.239,263 3.831,264 10.153,265 4.317,266 3.349,267 0.672,268 0.485,269 3.692,270 1,271 1,272 1,273 407,274 3.391,276 75.924,279 1.56,280 29.461,281 1,282 1,283 1,284 0.83,285 0.8,286 1,287 1,288 0.95,289 44.5,290 208,291 4.157,292 3.426,293 6.694,294 4.1,295 3.157,296 3.157,297 0.8,298 10.657,299 2.969,300 3.396,301 2.728,302 5.823,303 3.327,304 2.396,305 2.396,307 7.628,308 2.223,309 3.055,310 2.369,311 5.182,312 2.999,313 2.055,314 2.055,316 5.997,317 1.944,318 2.867,319 1.886,320 3.955,321 2.858,322 1.867,323 1.867,325 3.75,326 1.837,327 2.547,328 1.633,329 3.795,330 2.538,331 1.547,332 1.547,334 3.112,335 1.53,336 2.152,337 1.452,338 3.452,339 2.12,340 1.152,341 1.152,343 2.378,344 1.111,345 1.877,346 1.179,347 3.186,348 1.814,349 0.877,350 0.877,352 1.636,353 0.814,354 1.514,355 1.002,356 2.953,357 1.439,358 0.514,359 0.514,361 1.009,362 0.466,363 1.322,364 0.514,365 2.46,366 1.236,367 0.322,368 0.322,369 0.597,370 0.294,371 0.823,372 0.344,373 2.436,374 0.771,375 -0.177,376 -0.177,377 -0.288,378 -0.16,379 0.76,380 -0.059,381 1.892,382 0.636,383 -0.24,384 -0.24,386 -0.446,387 -0.218,388 0.303,389 -0.509,390 1.728,391 0.254,392 -0.697,393 -0.697,394 -1.374,395 -0.659,396 -0.057,397 -0.763,398 1.437,399 -0.1,400 -1.057,401 -1.057,402 -2.193,403 -1.002,404 -0.296,405 -0.997,406 1.263,407 -0.416,408 -1.296,409 -1.296,410 -2.904,411 -1.143,412 -0.442,413 -1.179,414 1.208,415 -0.478,416 -1.442,417 -1.442,419 -3.275,420 -1.348,421 9.233,422 0.462,423 0.387,424 11.75,425 0.588,428 11.75,429 0.588,430 24.699,431 1.235,432 26.767,433 0.525,434 7.107,435 0.355,436 1.676,437 0.084,438 7.937,439 0.397,441 0.26,442 1.049,443 1.173,444 1.492,445 1.073,446 1.372,447 0.925,448 1.517,449 1.167,450 1.424,451 0.851,452 1.339,453 0.761,454 4} {0 CHEMBL469844,2 0.027,4 -0.073,5 -0.049,6 0.38,7 0.038,9 0.463,10 1.107,11 0.727,12 2,13 1.25,14 1.083,16 0.112,17 0.059,18 2,19 0.727,20 0.006,21 1.512,22 1.82,25 -0.152,26 0.773,28 1.81,29 0.764,30 0.764,31 0.571,32 1.631,33 5,34 2,35 1.04,36 1.16,37 0.904,38 -0.094,39 2,40 4,41 4,42 4,43 170.733,44 35.655,45 -3.029,46 0.813,47 6.144,48 1.801,49 3.335,51 0.455,52 2,53 0.766,54 1.827,55 4.222,56 0.286,57 1.819,60 0.896,61 0.014,62 1.292,63 0.265,64 1.573,67 1.589,68 0.227,69 0.282,70 1.61,71 0.26,72 1,73 3.167,74 1.601,75 4.636,76 -2.44,77 5.954,78 36.574,79 6.8,81 3.305,82 3.417,83 2.7,84 2.568,85 4.487,86 2.598,87 3.85,88 4.006,89 3.047,90 2.99,91 4.943,92 2.982,93 4.234,94 4.46,95 3.186,96 3.095,97 5.525,98 3.051,99 4.236,100 4.481,101 2.842,102 2.897,103 5.573,104 2.822,105 3.916,106 4.198,107 2.256,108 2.42,109 5.29,110 2.283,111 3.298,112 3.61,113 1.371,114 1.683,115 4.625,116 1.507,117 2.177,118 2.539,119 0.236,120 0.796,121 2.944,122 0.584,123 0.635,124 0.899,125 0.007,126 0.135,127 0.693,128 0.067,129 0.184,130 0.278,131 6.231,132 1.931,133 32.863,134 2.826,135 0.315,136 0.428,137 11,138 2.977,139 56.971,140 4.77,141 0.699,142 0.434,143 17.212,144 3.471,145 95.447,146 6.117,147 0.837,148 0.319,149 17.863,150 2.804,151 134.138,152 5.44,153 0.697,154 0.175,155 13.242,156 1.777,157 110.079,158 3.716,159 0.411,160 0.07,161 7.213,162 0.754,163 62.674,164 1.767,165 0.099,166 0.019,167 2.133,168 0.225,169 13.875,170 0.566,171 0.008,172 0.002,173 0.232,174 0.031,175 0.986,176 0.078,177 21,178 15,179 0.349,180 0.582,181 0.764,182 0.764,183 2.525,184 0.966,185 0.89,186 0.69,187 0.41,188 25,194 2,195 4,227 1,246 65,247 7.224,248 7.224,249 7.224,250 7.224,251 7.224,252 7.224,253 7.488,254 4.067,255 7.373,256 5.224,257 5.224,258 5.224,259 5.224,260 5.224,261 5.224,262 11.08,263 1.693,264 5.549,265 2.984,266 1.917,267 1.083,268 1.083,269 3.101,272 1,273 96,274 2,275 29.567,279 0.76,280 23.69,282 1,283 0.67,284 0.83,285 0.9,286 1,287 1,288 0.91,289 26.5,290 51,291 4.123,292 3.364,293 6.601,294 4.073,295 3.123,296 3.123,297 0.4,298 10.322,299 2.959,300 3.115,301 2.349,302 5.444,303 3.071,304 2.115,305 2.115,307 6.53,308 2.015,309 2.644,310 2.047,311 4.712,312 2.56,313 1.644,314 1.644,316 4.619,317 1.497,318 1.618,319 1.296,320 3.075,321 1.477,322 0.618,323 0.618,325 1.081,326 0.525,327 1.46,328 1.119,329 2.777,330 1.318,331 0.46,332 0.46,334 0.671,335 0.391,336 0.746,337 0.452,338 2.179,339 0.573,340 -0.254,341 -0.254,343 -0.398,344 -0.21,346 -0.579,347 1.763,348 -0.1,349 -1,350 -1,352 -2.308,353 -0.891,354 -0.364,355 -1.005,356 1.262,357 -0.474,358 -1.364,359 -1.364,361 -3.383,362 -1.216,363 -0.618,364 -1.436,365 1.23,366 -0.677,367 -1.618,368 -1.618,369 -4.446,370 -1.525,371 -0.861,372 -1.541,373 0.501,374 -0.877,375 -1.861,376 -1.861,377 -5.767,378 -1.705,379 -0.863,380 -1.827,381 0.457,382 -0.944,383 -1.863,384 -1.863,385 -0.4,386 -6.921,387 -1.84,421 4.733,422 0.43,423 0.298,424 7,425 0.636,428 7,429 0.636,430 9.204,431 0.837,432 15.067,433 0.628,434 5.014,435 0.456,436 1.561,437 0.142,438 3.641,439 0.331,441 0.423,442 1.154,443 1.021,444 1.36,445 1.148,446 1.15,447 1.005,448 1.772,449 1.075,450 1.545,451 0.984,452 1.341,453 0.756,454 6.108}