@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL4693 @attribute molecule_id {CHEMBL1253555,CHEMBL1253556,CHEMBL1253557,CHEMBL1253558,CHEMBL1253559,CHEMBL1253560,CHEMBL1253561,CHEMBL1253562,CHEMBL1253563,CHEMBL1253587,CHEMBL1253588,CHEMBL1253589,CHEMBL1253590,CHEMBL1253591,CHEMBL1253592,CHEMBL1253593,CHEMBL1253594,CHEMBL1253595,CHEMBL1253596,CHEMBL2332100,CHEMBL2332101,CHEMBL2332102,CHEMBL2332103,CHEMBL2332104,CHEMBL2332105,CHEMBL2332551,CHEMBL2332552,CHEMBL2332553,CHEMBL2332554,CHEMBL96926} @attribute GATS6s numeric @attribute AAC numeric @attribute AECC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute AMR numeric @attribute AMW numeric @attribute ARR numeric @attribute ATS1e numeric @attribute ATS1i numeric @attribute ATS1m numeric @attribute ATS1p numeric @attribute ATS1s numeric @attribute ATS1v numeric @attribute ATS2e numeric @attribute ATS2i numeric @attribute ATS2m numeric @attribute ATS2p numeric @attribute ATS2s numeric @attribute ATS2v numeric @attribute ATS3e numeric @attribute ATS3i numeric @attribute ATS3m numeric @attribute ATS3p numeric @attribute ATS3s numeric @attribute ATS3v numeric @attribute ATS4e numeric @attribute ATS4i numeric @attribute ATS4m numeric @attribute ATS4p numeric @attribute ATS4s numeric @attribute ATS4v numeric @attribute ATS5e numeric @attribute ATS5i numeric @attribute ATS5m numeric @attribute ATS5p numeric @attribute ATS5s numeric @attribute ATS5v numeric @attribute ATS6e numeric @attribute ATS6i numeric @attribute ATS6m numeric @attribute ATS6p numeric @attribute ATS6s numeric @attribute ATS6v numeric @attribute ATS7e numeric @attribute ATS7i numeric @attribute ATS7m numeric @attribute ATS7p numeric @attribute ATS7s numeric @attribute ATS7v numeric @attribute ATS8e numeric @attribute ATS8i numeric @attribute ATS8m numeric @attribute ATS8p numeric @attribute ATS8s numeric @attribute ATS8v numeric @attribute ATSC1e numeric @attribute ATSC1i numeric @attribute ATSC1m numeric @attribute ATSC1p numeric @attribute ATSC1s numeric @attribute ATSC1v numeric @attribute ATSC2e numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2p numeric @attribute ATSC2s numeric @attribute ATSC2v numeric @attribute ATSC3e numeric @attribute ATSC3i numeric @attribute ATSC3m numeric @attribute ATSC3p numeric @attribute ATSC3s numeric @attribute ATSC3v numeric @attribute ATSC4e numeric @attribute ATSC4i numeric @attribute ATSC4m numeric @attribute ATSC4p numeric @attribute ATSC4s numeric @attribute ATSC4v numeric @attribute ATSC5e numeric @attribute ATSC5i numeric @attribute ATSC5m numeric @attribute ATSC5p numeric @attribute ATSC5s numeric @attribute ATSC5v numeric @attribute ATSC6e numeric @attribute ATSC6i numeric @attribute ATSC6m numeric @attribute ATSC6p numeric @attribute ATSC6s numeric @attribute ATSC6v numeric @attribute ATSC7e numeric @attribute ATSC7i numeric @attribute ATSC7m numeric @attribute ATSC7p numeric @attribute ATSC7s numeric @attribute ATSC7v numeric @attribute ATSC8e numeric @attribute ATSC8i numeric @attribute ATSC8m numeric @attribute ATSC8p numeric @attribute ATSC8s numeric @attribute ATSC8v numeric @attribute BAC numeric @attribute BBI numeric @attribute BIC0 numeric @attribute BIC1 numeric @attribute BIC2 numeric @attribute BIC3 numeric @attribute BIC4 numeric @attribute BIC5 numeric @attribute BID numeric @attribute BLI numeric @attribute BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute C. numeric @attribute C.001 numeric @attribute C.002 numeric @attribute C.003 numeric @attribute C.006 numeric @attribute C.009 numeric @attribute C.012 numeric @attribute C.016 numeric @attribute C.017 numeric @attribute C.024 numeric @attribute C.025 numeric @attribute C.040 numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_02_AA numeric @attribute CATS2D_02_AL numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_03_AA numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_DD numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_03_LL numeric @attribute CATS2D_04_AA numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_DA numeric @attribute CATS2D_04_DD numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_AL numeric @attribute CATS2D_05_DA numeric @attribute CATS2D_05_DD numeric @attribute CATS2D_05_DL numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_06_AA numeric @attribute CATS2D_06_AL numeric @attribute CATS2D_06_DA numeric @attribute CATS2D_06_DD numeric @attribute CATS2D_06_DL numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_07_AA numeric @attribute CATS2D_07_AL numeric @attribute CATS2D_07_DA numeric @attribute CATS2D_07_DD numeric @attribute CATS2D_07_DL numeric @attribute CATS2D_07_LL numeric @attribute CATS2D_08_AA numeric @attribute CATS2D_08_AL numeric @attribute CATS2D_08_DA numeric @attribute CATS2D_08_DL numeric @attribute CATS2D_08_LL numeric @attribute CATS2D_09_AA numeric @attribute CATS2D_09_AL numeric @attribute CATS2D_09_DA numeric @attribute CATS2D_09_DL numeric @attribute CATS2D_09_LL numeric @attribute CENT numeric @attribute Chi0_AEA.bo. numeric @attribute Chi0_AEA.dm. numeric @attribute Chi0_AEA.ed. numeric @attribute Chi0_AEA.ri. numeric @attribute Chi0_EA numeric @attribute Chi0_EA.bo. numeric @attribute Chi0_EA.dm. numeric @attribute Chi0_EA.ed. numeric @attribute Chi0_EA.ri. numeric @attribute Chi1_AEA.bo. numeric @attribute Chi1_AEA.dm. numeric @attribute Chi1_AEA.ed. numeric @attribute Chi1_AEA.ri. numeric @attribute Chi1_EA numeric @attribute Chi1_EA.bo. numeric @attribute Chi1_EA.dm. numeric @attribute Chi1_EA.ed. numeric @attribute Chi1_EA.ri. numeric @attribute CIC0 numeric @attribute CIC1 numeric @attribute CIC2 numeric @attribute CIC3 numeric @attribute CIC4 numeric @attribute CIC5 numeric @attribute CID numeric @attribute CSI numeric @attribute DBI numeric @attribute D.Dtr03 numeric @attribute D.Dtr05 numeric @attribute D.Dtr06 numeric @attribute D.Dtr07 numeric @attribute D.Dtr08 numeric @attribute D.Dtr09 numeric @attribute D.Dtr10 numeric @attribute D.Dtr11 numeric @attribute D.Dtr12 numeric @attribute DECC numeric @attribute DELS numeric @attribute DLS_01 numeric @attribute DLS_02 numeric @attribute DLS_03 numeric @attribute DLS_04 numeric @attribute DLS_06 numeric @attribute DLS_07 numeric @attribute DLS_cons numeric @attribute Dz numeric @attribute ECC numeric @attribute Eig01_AEA.bo. numeric @attribute Eig01_AEA.dm. numeric @attribute Eig01_AEA.ed. numeric @attribute Eig01_AEA.ri. numeric @attribute Eig01_EA numeric @attribute Eig01_EA.bo. numeric @attribute Eig01_EA.dm. numeric @attribute Eig01_EA.ed. numeric @attribute Eig01_EA.ri. numeric @attribute Eig02_AEA.bo. numeric @attribute Eig02_AEA.dm. numeric @attribute Eig02_AEA.ed. numeric @attribute Eig02_AEA.ri. numeric @attribute Eig02_EA numeric @attribute Eig02_EA.bo. numeric @attribute Eig02_EA.dm. numeric @attribute Eig02_EA.ed. numeric @attribute Eig02_EA.ri. numeric @attribute Eig03_AEA.bo. numeric @attribute Eig03_AEA.dm. numeric @attribute Eig03_AEA.ed. numeric @attribute Eig03_AEA.ri. numeric @attribute Eig03_EA numeric @attribute Eig03_EA.bo. numeric @attribute Eig03_EA.ed. numeric @attribute Eig03_EA.ri. numeric @attribute Eig04_AEA.bo. numeric @attribute Eig04_AEA.dm. numeric @attribute Eig04_AEA.ed. numeric @attribute Eig04_AEA.ri. numeric @attribute Eig04_EA numeric @attribute Eig04_EA.bo. numeric @attribute Eig04_EA.dm. numeric @attribute Eig04_EA.ed. numeric @attribute Eig04_EA.ri. numeric @attribute Eig05_AEA.bo. numeric @attribute Eig05_AEA.dm. numeric @attribute Eig05_AEA.ed. numeric @attribute Eig05_AEA.ri. numeric @attribute Eig05_EA numeric @attribute Eig05_EA.bo. numeric @attribute Eig05_EA.dm. numeric @attribute Eig05_EA.ed. numeric @attribute Eig05_EA.ri. numeric @attribute Eig06_AEA.bo. numeric @attribute Eig06_AEA.dm. numeric @attribute Eig06_AEA.ed. numeric @attribute Eig06_AEA.ri. numeric @attribute Eig06_EA numeric @attribute Eig06_EA.bo. numeric @attribute Eig06_EA.dm. numeric @attribute Eig06_EA.ed. numeric @attribute Eig06_EA.ri. numeric @attribute Eig07_AEA.bo. numeric @attribute Eig07_AEA.dm. numeric @attribute Eig07_AEA.ed. numeric @attribute Eig07_AEA.ri. numeric @attribute Eig07_EA numeric @attribute Eig07_EA.bo. numeric @attribute Eig07_EA.dm. numeric @attribute Eig07_EA.ed. numeric @attribute Eig07_EA.ri. numeric @attribute Eig08_AEA.bo. numeric @attribute Eig08_AEA.dm. numeric @attribute Eig08_AEA.ed. numeric @attribute Eig08_AEA.ri. numeric @attribute Eig08_EA numeric @attribute Eig08_EA.bo. numeric @attribute Eig08_EA.dm. numeric @attribute Eig08_EA.ed. numeric @attribute Eig08_EA.ri. numeric @attribute Eig09_AEA.bo. numeric @attribute Eig09_AEA.dm. numeric @attribute Eig09_AEA.ed. numeric @attribute Eig09_AEA.ri. numeric @attribute Eig09_EA numeric @attribute Eig09_EA.bo. numeric @attribute Eig09_EA.dm. numeric @attribute Eig09_EA.ed. numeric @attribute Eig09_EA.ri. numeric @attribute Eig10_AEA.bo. numeric @attribute Eig10_AEA.dm. numeric @attribute Eig10_AEA.ed. numeric @attribute Eig10_AEA.ri. numeric @attribute Eig10_EA numeric @attribute Eig10_EA.bo. numeric @attribute Eig10_EA.dm. numeric @attribute Eig10_EA.ed. numeric @attribute Eig10_EA.ri. numeric @attribute Eig11_AEA.bo. numeric @attribute Eig11_AEA.dm. numeric @attribute Eig11_AEA.ed. numeric @attribute Eig11_AEA.ri. numeric @attribute Eig11_EA numeric @attribute Eig11_EA.bo. numeric @attribute Eig11_EA.dm. numeric @attribute Eig11_EA.ed. numeric @attribute Eig11_EA.ri. numeric @attribute Eig12_AEA.bo. numeric @attribute Eig12_AEA.dm. numeric @attribute Eig12_AEA.ed. numeric @attribute Eig12_AEA.ri. numeric @attribute Eig12_EA numeric @attribute Eig12_EA.bo. numeric @attribute Eig12_EA.dm. numeric @attribute Eig12_EA.ed. numeric @attribute Eig12_EA.ri. numeric @attribute Eig13_AEA.bo. numeric @attribute Eig13_AEA.dm. numeric @attribute Eig13_AEA.ed. numeric @attribute Eig13_AEA.ri. numeric @attribute Eig13_EA numeric @attribute Eig13_EA.bo. numeric @attribute Eig13_EA.dm. numeric @attribute Eig13_EA.ed. numeric @attribute Eig13_EA.ri. numeric @attribute Eig14_AEA.bo. numeric @attribute Eig14_AEA.dm. numeric @attribute Eig14_AEA.ed. numeric @attribute Eig14_AEA.ri. numeric @attribute Eig14_EA numeric @attribute Eig14_EA.bo. numeric @attribute Eig14_EA.dm. numeric @attribute Eig14_EA.ed. numeric @attribute Eig14_EA.ri. numeric @attribute Eig15_AEA.bo. numeric @attribute Eig15_AEA.dm. numeric @attribute Eig15_AEA.ed. numeric @attribute Eig15_AEA.ri. numeric @attribute Eig15_EA numeric @attribute Eig15_EA.bo. numeric @attribute Eig15_EA.ed. numeric @attribute Eig15_EA.ri. numeric @attribute Eta_alpha numeric @attribute Eta_alpha_A numeric @attribute Eta_B numeric @attribute Eta_B_A numeric @attribute Eta_beta numeric @attribute Eta_beta_A numeric @attribute Eta_betaP numeric @attribute Eta_betaP_A numeric @attribute Eta_betaS numeric @attribute Eta_betaS_A numeric @attribute Eta_C numeric @attribute Eta_C_A numeric @attribute Eta_epsi numeric @attribute Eta_epsi_A numeric @attribute Eta_F numeric @attribute Eta_F_A numeric @attribute Eta_FL numeric @attribute Eta_FL_A numeric @attribute Eta_L numeric @attribute Eta_L_A numeric @attribute Eta_sh_p numeric @attribute Eta_sh_x numeric @attribute Eta_sh_y numeric @attribute GATS1e numeric @attribute GATS1i numeric @attribute GATS1m numeric @attribute GATS1p numeric @attribute GATS1s numeric @attribute GATS1v numeric @attribute GATS2e numeric @attribute GATS2i numeric @attribute GATS2m numeric @attribute GATS2p numeric @attribute GATS2s numeric @attribute GATS2v numeric @attribute GATS3e numeric @attribute GATS3i numeric @attribute GATS3m numeric @attribute GATS3p numeric @attribute GATS3s numeric @attribute GATS3v numeric @attribute GATS4e numeric @attribute GATS4i numeric @attribute GATS4m numeric @attribute GATS4p numeric @attribute GATS4s numeric @attribute GATS4v numeric @attribute GATS5e numeric @attribute GATS5i numeric @attribute GATS5m numeric @attribute GATS5p numeric @attribute GATS5s numeric @attribute GATS5v numeric @attribute GATS6e numeric @attribute GATS6i numeric @attribute GATS6m numeric @attribute GATS6p numeric @attribute GATS6v numeric @attribute GATS7e numeric @attribute GATS7i numeric @attribute GATS7m numeric @attribute GATS7p numeric @attribute GATS7s numeric @attribute GATS7v numeric @attribute GATS8e numeric @attribute GATS8i numeric @attribute GATS8m numeric @attribute GATS8p numeric @attribute GATS8s numeric @attribute GATS8v numeric @attribute GGI1 numeric @attribute GGI10 numeric @attribute GGI2 numeric @attribute GGI3 numeric @attribute GGI4 numeric @attribute GGI5 numeric @attribute GGI6 numeric @attribute GGI7 numeric @attribute GGI8 numeric @attribute GGI9 numeric @attribute GMTI numeric @attribute GMTIV numeric @attribute GNar numeric @attribute H. numeric @attribute H.046 numeric @attribute H.047 numeric @attribute H.048 numeric @attribute H.050 numeric @attribute H.051 numeric @attribute H.052 numeric @attribute H.053 numeric @attribute HDcpx numeric @attribute HNar numeric @attribute HVcpx numeric @attribute Hy numeric @attribute IAC numeric @attribute IC0 numeric @attribute IC1 numeric @attribute IC2 numeric @attribute IC3 numeric @attribute IC4 numeric @attribute IC5 numeric @attribute ICR numeric @attribute IDDE numeric @attribute IDDM numeric @attribute IDE numeric @attribute IDET numeric @attribute IDM numeric @attribute IDMT numeric @attribute ISIZ numeric @attribute IVDE numeric @attribute IVDM numeric @attribute JGI1 numeric @attribute JGI10 numeric @attribute JGI2 numeric @attribute JGI3 numeric @attribute JGI4 numeric @attribute JGI5 numeric @attribute JGI6 numeric @attribute JGI7 numeric @attribute JGI8 numeric @attribute JGI9 numeric @attribute JGT numeric @attribute LLS_01 numeric @attribute LLS_02 numeric @attribute LOC numeric @attribute LPRS numeric @attribute MATS1e numeric @attribute MATS1i numeric @attribute MATS1m numeric @attribute MATS1p numeric @attribute MATS1s numeric @attribute MATS1v numeric @attribute MATS2e numeric @attribute MATS2i numeric @attribute MATS2m numeric @attribute MATS2p numeric @attribute MATS2s numeric @attribute MATS2v numeric @attribute MATS3e numeric @attribute MATS3i numeric @attribute MATS3m numeric @attribute MATS3p numeric @attribute MATS3s numeric @attribute MATS3v numeric @attribute MATS4e numeric @attribute MATS4i numeric @attribute MATS4m numeric @attribute MATS4p numeric @attribute MATS4s numeric @attribute MATS4v numeric @attribute MATS5e numeric @attribute MATS5i numeric @attribute MATS5m numeric @attribute MATS5p numeric @attribute MATS5s numeric @attribute MATS5v numeric @attribute MATS6e numeric @attribute MATS6i numeric @attribute MATS6m numeric @attribute MATS6p numeric @attribute MATS6s numeric @attribute MATS6v numeric @attribute MATS7e numeric @attribute MATS7i numeric @attribute MATS7m numeric @attribute MATS7p numeric @attribute MATS7s numeric @attribute MATS7v numeric @attribute MATS8e numeric @attribute MATS8i numeric @attribute MATS8m numeric @attribute MATS8p numeric @attribute MATS8s numeric @attribute MATS8v numeric @attribute MAXDN numeric @attribute MAXDP numeric @attribute MCD numeric @attribute MDDD numeric @attribute Me numeric @attribute Mi numeric @attribute MLOGP numeric @attribute MLOGP2 numeric @attribute Mp numeric @attribute MPC01 numeric @attribute MPC02 numeric @attribute MPC03 numeric @attribute MPC04 numeric @attribute pXC50 numeric @data {1 1.214,2 1.385,3 13.349,4 4.374,5 19.136,6 154.663,7 6.69,9 4.575,10 4.681,11 4.009,12 4.016,13 5.633,14 3.992,15 5.196,16 5.365,17 4.468,18 4.443,19 6.276,20 4.406,21 5.56,22 5.733,23 4.725,24 4.678,25 6.754,26 4.65,27 5.765,28 5.95,29 4.815,30 4.792,31 6.925,32 4.763,33 5.825,34 6.012,35 4.886,36 4.841,37 7.042,38 4.816,39 5.832,40 6.006,41 4.913,42 4.892,43 7.128,44 4.857,45 5.938,46 6.138,47 4.811,48 4.911,49 7.231,50 4.835,51 5.904,52 6.15,53 4.702,54 4.861,55 7.015,56 4.761,57 0.136,58 1.154,59 21.564,60 9.634,61 33.069,62 12.342,63 0.743,64 1.879,65 42.109,66 15.783,67 103.113,68 21.319,69 1.476,70 2.459,71 62.735,72 20.361,73 212.704,74 27.728,75 1.981,76 2.825,77 78.444,78 23.218,79 273.357,80 31.91,81 2.566,82 2.957,83 84.184,84 24.284,85 315.918,86 33.362,87 2.16,88 3.107,89 83.332,90 25.638,91 331.992,92 35.101,93 2.984,94 3.264,95 94.211,96 27.217,97 447.877,98 38.204,99 2.073,100 3.154,101 89.701,102 26.733,103 310.405,104 38.73,105 237,106 68,107 0.209,108 0.463,109 0.715,110 0.854,111 0.893,112 0.897,113 3.788,114 1.026,115 -4.5,116 -4.43,117 -4.17,118 35.2,119 7,120 9,121 1,125 1,126 3,129 4,130 14,131 4,132 10,133 4,134 13,135 1,136 17,137 4,138 1,139 4,140 8,141 1,142 19,143 4,145 5,146 10,147 5,148 16,149 3,150 1,151 6,152 15,153 2,154 15,155 5,156 1,157 7,158 21,159 7,160 16,161 4,163 5,164 17,165 2,166 14,167 2,168 7,169 19,170 4,171 14,172 2,173 7,174 16,175 4006,176 27.497,177 27.497,178 27.497,179 27.497,180 27.497,181 26.192,182 28.924,183 15.892,184 27.942,185 21.964,186 21.964,187 21.964,188 21.964,189 21.964,190 20.024,191 32.782,192 7.306,193 22.719,194 5.122,195 3.438,196 1.771,197 0.844,198 0.586,199 0.564,200 4.455,201 1164,202 6.083,204 177.615,206 118.685,209 351.714,212 1.815,213 100.701,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 97,222 574,223 5.034,224 4.446,225 8.752,226 4.957,227 3.999,228 4.139,229 2.515,230 17.67,231 3.819,232 4.628,233 3.938,234 7.626,235 4.512,236 3.543,237 3.811,238 2.443,239 13.941,240 3.426,241 4.133,242 3.723,243 6.801,244 3.952,245 2.996,246 3.404,247 10.684,248 2.856,249 4.022,250 3.682,251 6.682,252 3.668,253 2.679,254 3.179,255 1.739,256 9.94,257 2.642,258 3.808,259 3.651,260 6.1,261 3.626,262 2.668,263 2.932,264 1.066,265 8.477,266 2.533,267 3.698,268 3.372,269 5.832,270 3.413,271 2.454,272 2.86,273 0.91,274 7.724,275 2.336,276 3.566,277 3.281,278 5.476,279 3.288,280 2.302,281 2.691,282 0.38,283 6.591,284 2.248,285 3.296,286 2.848,287 5.236,288 3.102,289 2.136,290 2.329,291 0.286,292 6.148,293 2.041,294 2.905,295 2.458,296 5.092,297 2.807,298 1.823,299 1.894,300 0.286,301 5.427,302 1.792,303 2.882,304 2.263,305 4.928,306 2.688,307 1.699,308 1.853,310 4.845,311 1.668,312 2.787,313 2.147,314 4.796,315 2.529,316 1.593,317 1.781,319 4.175,320 1.464,321 2.752,322 1.891,323 3.995,324 2.369,325 1.415,326 1.698,328 3.504,329 1.334,330 2.334,331 1.828,332 3.914,333 2.229,334 1.231,335 1.298,337 2.992,338 1.225,339 2.276,340 1.539,341 3.77,342 2.162,343 1.183,344 1.258,346 2.324,347 1.143,348 2.098,349 1.382,350 3.415,351 1.963,352 0.96,353 1.03,354 1.712,355 0.953,356 19.667,357 0.457,358 1.596,359 0.037,360 34.75,361 0.808,362 8.5,363 0.198,364 26.25,365 0.61,366 72.278,367 1.681,368 52.933,369 0.582,370 37.81,371 0.879,372 5.881,373 0.137,374 14.195,375 0.33,376 0.297,377 0.076,378 0.305,379 0.8,380 1.401,381 0.903,382 1.374,383 0.746,384 1.192,385 0.679,386 1.216,387 0.764,388 1.191,389 0.569,390 1.025,391 1.058,392 1.161,393 0.94,394 1.134,395 0.95,396 1.024,397 1.343,398 1.054,399 1.055,400 1.028,401 1.198,402 0.977,403 1.334,404 0.922,405 1.026,406 0.902,407 1.141,408 0.889,409 1.21,410 1.18,411 1.075,412 1.16,413 1.094,414 1.241,415 1.03,416 1.183,417 1.036,418 1.372,419 1.087,420 1.01,421 0.922,422 0.931,423 0.916,424 1.009,425 0.905,426 12,427 0.435,428 7.778,429 6.153,430 4.71,431 3.63,432 2.432,433 1.57,434 1.134,435 0.69,436 23056,437 60704,438 1.876,439 52.7,440 27,441 5,443 3,444 4,445 6,446 3,447 1.828,448 1.67,449 3.538,450 0.733,451 126.077,452 1.385,453 3.069,454 4.737,455 5.664,456 5.922,457 5.944,458 3.106,459 4.955,460 5.381,461 3.77,462 3404.64,463 9.604,464 57230.9,465 592.209,466 1.836,467 5.28,468 0.267,469 0.008,470 0.114,471 0.073,472 0.052,473 0.037,474 0.025,475 0.019,476 0.014,477 0.01,478 0.621,479 0.17,480 0.63,481 2.23,482 240.553,483 -0.057,484 -0.034,485 0.021,486 -0.023,487 -0.089,488 0.013,489 0.168,490 -0.032,491 0.189,492 -0.014,493 0.104,494 0.078,495 0.069,496 -0.061,497 0.077,498 -0.05,499 0.034,500 0.006,501 -0.069,502 -0.02,503 -0.004,504 -0.013,505 -0.082,506 0.005,507 0.001,508 0.092,509 0.039,510 0.092,511 -0.007,512 0.077,513 0.016,514 -0.11,515 -0.037,516 -0.109,517 0.029,518 -0.089,519 0.008,520 -0.03,521 -0.138,522 -0.051,523 -0.01,524 -0.121,525 -0.015,526 0.038,527 0.061,528 0.047,529 0.015,530 0.069,531 3.784,532 6.17,533 0.302,534 57.112,535 1.009,536 1.135,537 3.269,538 10.687,539 0.607,540 3.829,541 4.234,542 4.554,543 4.868,544 7.699} {0 CHEMBL1253556,1 1.306,2 1.353,3 15.723,4 6.199,5 38.431,6 173.067,7 6.456,9 4.687,10 4.8,11 4.091,12 4.135,13 5.706,14 4.098,15 5.314,16 5.493,17 4.528,18 4.561,19 6.343,20 4.505,21 5.681,22 5.874,23 4.772,24 4.787,25 6.809,26 4.735,27 5.864,28 6.065,29 4.858,30 4.89,31 6.969,32 4.84,33 5.918,34 6.12,35 4.936,36 4.931,37 7.088,38 4.888,39 5.923,40 6.108,41 4.963,42 4.967,43 7.184,44 4.923,45 6.007,46 6.211,47 4.873,48 4.982,49 7.276,50 4.903,51 5.976,52 6.219,53 4.798,54 4.951,55 7.071,56 4.855,57 0.087,58 1.307,59 24.98,60 10.993,61 28.77,62 14.371,63 0.674,64 2.13,65 48.006,66 18.017,67 96.856,68 24.719,69 1.393,70 2.769,71 71.123,72 23.156,73 206.457,74 32.265,75 1.835,76 3.133,77 86.525,78 25.97,79 257.576,80 36.424,81 2.396,82 3.256,83 92.19,84 26.942,85 298.446,86 37.788,87 2.097,88 3.369,89 92.099,90 27.861,91 328.995,92 38.804,93 2.889,94 3.496,95 100.96,96 29.127,97 437.299,98 41.214,99 1.92,100 3.42,101 95.607,102 28.893,103 295.748,104 41.74,105 249,106 72,107 0.199,108 0.43,109 0.669,110 0.801,111 0.834,112 0.839,113 3.875,114 1.065,115 -5.23,116 -5.12,117 -4.79,118 35,119 7,120 13,121 1,125 1,126 3,129 4,130 18,131 4,132 10,133 4,134 17,135 1,136 17,137 4,138 1,139 4,140 12,141 1,142 19,143 4,145 5,146 13,147 5,148 18,149 3,150 1,151 6,152 17,153 2,154 17,155 5,156 1,157 7,158 22,159 7,160 18,161 4,163 5,164 18,165 2,166 16,167 2,168 8,169 20,170 4,171 15,172 2,173 10,174 21,175 5376,176 30.326,177 30.326,178 30.326,179 30.326,180 30.326,181 29.02,182 28.924,183 17.917,184 30.77,185 23.964,186 23.964,187 23.964,188 23.964,189 23.964,190 22.024,191 32.782,192 8.353,193 24.719,194 5.334,195 3.762,196 2.142,197 1.246,198 1.022,199 0.983,200 4.544,201 1493,202 6.403,204 201.968,206 135.931,209 401.096,212 2.429,213 103.952,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 105,222 739,223 5.034,224 4.446,225 8.752,226 4.957,227 3.999,228 4.139,229 2.515,230 17.67,231 3.819,232 4.628,233 3.938,234 7.626,235 4.512,236 3.543,237 3.811,238 2.443,239 13.941,240 3.426,241 4.133,242 3.723,243 6.801,244 3.952,245 2.996,246 3.404,247 10.684,248 2.856,249 4.022,250 3.682,251 6.682,252 3.668,253 2.679,254 3.179,255 1.739,256 9.94,257 2.642,258 3.808,259 3.651,260 6.1,261 3.626,262 2.669,263 2.933,264 1.066,265 8.477,266 2.534,267 3.699,268 3.372,269 5.832,270 3.414,271 2.455,272 2.86,273 0.91,274 7.724,275 2.338,276 3.569,277 3.281,278 5.476,279 3.297,280 2.309,281 2.693,282 0.38,283 6.593,284 2.259,285 3.297,286 2.848,287 5.237,288 3.108,289 2.142,290 2.329,291 0.286,292 6.164,293 2.046,294 2.906,295 2.459,296 5.093,297 2.809,298 1.825,299 1.895,300 0.286,301 5.428,302 1.795,303 2.882,304 2.263,305 4.929,306 2.782,307 1.787,308 1.854,310 4.845,311 1.775,312 2.814,313 2.147,314 4.803,315 2.686,316 1.697,317 1.808,319 4.225,320 1.666,321 2.787,322 1.893,323 3.995,324 2.527,325 1.59,326 1.78,328 3.506,329 1.463,330 2.738,331 1.828,332 3.917,333 2.373,334 1.415,335 1.687,337 3.466,338 1.34,339 2.344,340 1.826,341 3.78,342 2.243,343 1.247,344 1.32,346 2.991,347 1.236,348 2.278,349 1.538,350 3.766,351 2.223,352 1.221,353 1.26,354 2.324,355 1.217,356 21.667,357 0.461,358 1.596,359 0.034,360 36.75,361 0.782,362 8.5,363 0.181,364 28.25,365 0.601,366 82.332,367 1.752,368 58.133,369 0.564,370 39.402,371 0.838,372 5.881,373 0.125,374 16.195,375 0.345,376 0.269,377 0.069,378 0.277,379 0.793,380 1.412,381 0.943,382 1.388,383 0.738,384 1.223,385 0.67,386 1.249,387 0.819,388 1.228,389 0.56,390 1.079,391 1.029,392 1.141,393 0.932,394 1.117,395 0.924,396 1.017,397 1.333,398 1.049,399 1.042,400 1.024,401 1.197,402 0.975,403 1.322,404 0.937,405 0.996,406 0.915,407 1.136,408 0.887,409 1.302,410 1.149,411 1.08,412 1.125,413 1.062,414 1.358,415 1.019,416 1.193,417 1.019,418 1.494,419 1.062,420 1.116,421 0.929,422 0.95,423 0.917,424 1.116,425 0.899,426 12,427 0.599,428 7.778,429 6.153,430 4.79,431 3.686,432 2.473,433 1.632,434 1.258,435 0.86,436 31012,437 73492,438 1.886,439 54.4,440 35,441 5,443 3,444 4,445 6,446 3,447 1.847,448 1.694,449 3.746,450 0.677,451 139.327,452 1.353,453 2.924,454 4.544,455 5.441,456 5.664,457 5.703,458 3.413,459 5.326,460 5.504,461 3.987,462 4310.03,463 9.846,464 78757,465 688.71,466 1.807,467 5.42,468 0.245,469 0.009,470 0.108,471 0.07,472 0.051,473 0.036,474 0.024,475 0.018,476 0.014,477 0.011,478 0.586,479 0.17,480 0.63,481 2.427,482 272.406,483 -0.046,484 -0.03,485 0.022,486 -0.021,487 -0.078,488 0.011,489 0.174,490 -0.058,491 0.154,492 -0.043,493 0.109,494 0.039,495 0.096,496 -0.052,497 0.095,498 -0.041,499 0.057,500 0.019,501 -0.038,502 -0.018,503 0.019,504 -0.01,505 -0.063,506 0.013,507 0.042,508 0.075,509 0.078,510 0.078,511 0.023,512 0.085,513 0.027,514 -0.09,515 -0.01,516 -0.087,517 0.039,518 -0.06,519 0.014,520 -0.016,521 -0.119,522 -0.035,523 -0.003,524 -0.097,525 -0.022,526 0.045,527 0.063,528 0.054,529 0.01,530 0.074,531 3.789,532 6.343,533 0.277,534 74.967,535 1.003,536 1.135,537 3.998,538 15.983,539 0.605,540 3.912,541 4.29,542 4.595,543 4.898,544 7.699} {0 CHEMBL1253557,1 1.141,2 1.379,3 13.458,4 5.877,5 34.536,6 173.043,7 6.656,9 4.682,10 4.79,11 4.115,12 4.125,13 5.729,14 4.098,15 5.308,16 5.481,17 4.559,18 4.54,19 6.379,20 4.499,21 5.658,22 5.837,23 4.808,24 4.767,25 6.81,26 4.738,27 5.844,28 6.022,29 4.928,30 4.895,31 6.991,32 4.872,33 5.936,34 6.112,35 5.025,36 4.983,37 7.123,38 4.962,39 5.986,40 6.157,41 5.12,42 5.081,43 7.217,44 5.051,45 6.133,46 6.325,47 5.096,48 5.149,49 7.395,50 5.086,51 6.162,52 6.392,53 5.05,54 5.146,55 7.341,56 5.067,57 0.112,58 1.291,59 24.084,60 10.797,61 28.943,62 13.897,63 0.858,64 2.085,65 47.33,66 17.539,67 112.715,68 23.82,69 1.582,70 2.696,71 69.409,72 22.335,73 214.992,74 30.497,75 2.037,76 3.107,77 84.794,78 25.469,79 267.663,80 34.703,81 2.744,82 3.372,83 93.907,84 27.613,85 325.61,86 37.468,87 2.377,88 3.72,89 96.835,90 30.752,91 318.492,92 41.913,93 3.406,94 4.092,95 113.855,96 34.075,97 462.813,98 47.388,99 2.716,100 4.153,101 116.129,102 34.936,103 422.932,104 49.848,105 294,106 74,107 0.203,108 0.437,109 0.688,110 0.823,111 0.867,112 0.878,113 3.895,114 1.041,115 -5.24,116 -5.13,117 -4.8,118 35.3,119 8,120 11,121 1,125 1,126 3,129 5,130 16,131 5,132 15,133 1,134 14,135 1,136 20,137 4,138 1,139 3,140 8,141 3,142 25,143 2,145 4,146 13,147 7,148 18,149 2,151 5,152 19,153 6,154 21,155 4,157 4,158 26,159 11,160 24,161 3,163 3,164 20,165 4,166 27,167 3,168 5,169 24,170 6,171 25,172 2,173 7,174 23,175 5512,176 30.989,177 30.989,178 30.989,179 30.989,180 30.989,181 29.529,182 33.078,183 18.162,184 31.485,185 24.4,186 24.4,187 24.4,188 24.4,189 24.4,190 22.174,191 38.323,192 8.301,193 25.224,194 5.293,195 3.702,196 1.997,197 1.079,198 0.785,199 0.706,200 4.564,201 1303,202 6.557,204 202.035,206 136.15,209 401.872,212 1.75,213 110.861,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 108,222 646,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.141,229 2.515,230 17.674,231 3.821,232 4.651,233 3.994,234 7.73,235 4.541,236 3.577,237 3.82,238 2.443,239 14.404,240 3.444,241 4.19,242 3.77,243 6.857,244 3.996,245 3.045,246 3.41,247 11.092,248 2.889,249 4.039,250 3.713,251 6.719,252 3.675,253 2.692,254 3.281,255 2.443,256 9.941,257 2.646,258 3.815,259 3.68,260 6.1,261 3.63,262 2.669,263 2.941,264 1.739,265 8.477,266 2.537,267 3.703,268 3.591,269 5.837,270 3.415,271 2.457,272 2.868,273 1.066,274 7.745,275 2.337,276 3.567,277 3.368,278 5.506,279 3.288,280 2.302,281 2.698,282 0.91,283 6.624,284 2.248,285 3.534,286 3.237,287 5.295,288 3.237,289 2.235,290 2.668,291 0.38,292 6.252,293 2.214,294 3.296,295 2.848,296 5.166,297 3.102,298 2.136,299 2.328,300 0.286,301 5.96,302 2.041,303 2.905,304 2.458,305 4.961,306 2.806,307 1.821,308 1.893,309 0.286,310 5.359,311 1.792,312 2.881,313 2.27,314 4.915,315 2.687,316 1.698,317 1.853,318 0.286,319 4.841,320 1.667,321 2.787,322 2.147,323 4.778,324 2.529,325 1.593,326 1.781,328 4.191,329 1.464,330 2.752,331 1.91,332 4,333 2.373,334 1.419,335 1.698,337 3.505,338 1.337,339 2.348,340 1.828,341 3.914,342 2.231,343 1.234,344 1.313,346 3.002,347 1.226,348 2.277,349 1.539,350 3.771,351 2.174,352 1.192,353 1.259,354 2.325,355 1.155,356 22,357 0.458,358 1.642,359 0.034,360 39.25,361 0.818,362 10,363 0.208,364 29.25,365 0.609,366 84.882,367 1.768,368 59,369 0.578,370 44.864,371 0.935,372 6.63,373 0.138,374 15.901,375 0.331,376 0.288,377 0.068,378 0.295,379 0.762,380 1.44,381 0.896,382 1.412,383 0.681,384 1.216,385 0.664,386 1.218,387 0.771,388 1.194,389 0.534,390 1.033,391 1.098,392 1.106,393 0.925,394 1.077,395 0.889,396 0.975,397 1.396,398 1.063,399 1.062,400 1.033,401 1.215,402 0.975,403 1.428,404 0.933,405 1.069,406 0.911,407 1.278,408 0.904,409 1.139,410 1.18,411 1.01,412 1.157,413 1.066,414 1.189,415 1.064,416 1.122,417 1.063,418 1.222,419 1.074,420 1.069,421 0.968,422 0.947,423 0.955,424 1,425 0.926,426 13,427 0.563,428 8.222,429 6.653,430 4.79,431 4.068,432 3.083,433 2.148,434 1.595,435 0.976,436 29509,437 77380,438 1.877,439 52.9,440 32,441 5,443 2,444 6,445 6,446 3,447 1.857,448 1.679,449 3.522,450 0.106,451 140.687,452 1.379,453 2.97,454 4.676,455 5.593,456 5.888,457 5.966,458 3.081,459 5.418,460 5.542,461 3.764,462 4246.04,463 9.945,464 76572.8,465 680.587,466 1.815,467 5.446,468 0.26,469 0.007,470 0.111,471 0.072,472 0.047,473 0.036,474 0.025,475 0.019,476 0.014,477 0.01,478 0.602,479 0.17,480 0.63,481 2.301,482 275.586,483 -0.037,484 -0.072,485 0.031,486 -0.059,487 -0.064,488 -0.005,489 0.198,490 -0.047,491 0.19,492 -0.03,493 0.123,494 0.064,495 0.054,496 -0.021,497 0.099,498 -0.008,499 0.041,500 0.048,501 -0.082,502 -0.013,503 -0.002,504 -0.005,505 -0.092,506 0.013,507 -0.04,508 0.104,509 0.007,510 0.101,511 -0.075,512 0.071,513 0.064,514 -0.09,515 0.025,516 -0.085,517 0.016,518 -0.046,519 0.054,520 -0.036,521 -0.078,522 -0.05,523 0.03,524 -0.09,525 0.006,526 0.017,527 0.063,528 0.026,529 0.079,530 0.054,531 3.827,532 6.478,533 0.271,534 64.528,535 1.008,536 1.135,537 4.013,538 16.105,539 0.608,540 3.932,541 4.317,542 4.635,543 4.956,544 8.602} {0 CHEMBL1253558,1 1.227,2 1.35,3 14.615,4 7.702,5 59.313,6 191.447,7 6.448,9 4.784,10 4.897,11 4.188,12 4.233,13 5.795,14 4.195,15 5.414,16 5.596,17 4.614,18 4.648,19 6.439,20 4.589,21 5.768,22 5.965,23 4.852,24 4.867,25 6.863,26 4.817,27 5.936,28 6.129,29 4.967,30 4.984,31 7.032,32 4.941,33 6.02,34 6.211,35 5.069,36 5.061,37 7.166,38 5.025,39 6.065,40 6.246,41 5.161,42 5.144,43 7.269,44 5.105,45 6.19,46 6.386,47 5.147,48 5.207,49 7.433,50 5.143,51 6.219,52 6.444,53 5.12,54 5.224,55 7.387,56 5.145,57 0.066,58 1.444,59 27.501,60 12.156,61 25,62 15.921,63 0.793,64 2.335,65 53.17,66 19.77,67 107.053,68 27.2,69 1.498,70 3.007,71 77.652,72 25.13,73 209.459,74 35.017,75 1.9,76 3.415,77 92.999,78 28.237,79 254.242,80 39.263,81 2.574,82 3.673,83 102.109,84 30.289,85 306.935,86 41.976,87 2.317,88 3.983,89 105.803,90 32.989,91 315.159,92 45.658,93 3.308,94 4.328,95 120.964,96 36.019,97 453.983,98 50.483,99 2.535,100 4.449,101 122.445,102 37.353,103 407.671,104 53.206,105 306,106 78,107 0.194,108 0.41,109 0.653,110 0.793,111 0.843,112 0.853,113 3.973,114 1.075,115 -5.94,116 -5.79,117 -5.39,118 35.1,119 8,120 15,121 1,125 1,126 3,129 5,130 20,131 5,132 15,133 1,134 18,135 1,136 20,137 4,138 1,139 3,140 12,141 3,142 25,143 2,145 4,146 16,147 7,148 20,149 2,151 5,152 21,153 6,154 23,155 4,157 4,158 27,159 11,160 26,161 3,163 3,164 23,165 4,166 29,167 3,168 5,169 28,170 6,171 27,172 2,173 7,174 28,175 7284,176 33.817,177 33.817,178 33.817,179 33.817,180 33.817,181 32.357,182 33.078,183 20.186,184 34.313,185 26.4,186 26.4,187 26.4,188 26.4,189 26.4,190 24.174,191 38.323,192 9.348,193 27.224,194 5.483,195 3.986,196 2.302,197 1.33,198 0.983,199 0.913,200 4.644,201 1527,202 6.856,204 226.388,206 153.396,209 451.253,212 1.947,213 114.121,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,220 0.46,221 116,222 760,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.141,229 2.515,230 17.674,231 3.821,232 4.651,233 3.994,234 7.73,235 4.541,236 3.577,237 3.82,238 2.443,239 14.404,240 3.444,241 4.19,242 3.77,243 6.857,244 3.996,245 3.045,246 3.41,247 11.092,248 2.889,249 4.039,250 3.713,251 6.719,252 3.675,253 2.692,254 3.281,255 2.443,256 9.941,257 2.646,258 3.815,259 3.68,260 6.1,261 3.63,262 2.669,263 2.941,264 1.739,265 8.477,266 2.537,267 3.703,268 3.591,269 5.837,270 3.415,271 2.457,272 2.868,273 1.066,274 7.745,275 2.338,276 3.567,277 3.368,278 5.506,279 3.288,280 2.302,281 2.699,282 0.91,283 6.625,284 2.248,285 3.539,286 3.238,287 5.295,288 3.254,289 2.252,290 2.671,291 0.38,292 6.258,293 2.234,294 3.296,295 2.848,296 5.166,297 3.102,298 2.136,299 2.328,300 0.286,301 5.975,302 2.041,303 2.906,304 2.458,305 4.964,306 2.809,307 1.825,308 1.895,309 0.286,310 5.367,311 1.794,312 2.882,313 2.27,314 4.916,315 2.775,316 1.776,317 1.853,318 0.286,319 4.843,320 1.771,321 2.799,322 2.147,323 4.78,324 2.684,325 1.695,326 1.797,328 4.203,329 1.665,330 2.786,331 1.911,332 4.001,333 2.529,334 1.593,335 1.78,337 3.513,338 1.464,339 2.752,340 1.829,341 3.914,342 2.374,343 1.419,344 1.698,346 3.488,347 1.338,348 2.352,349 1.828,350 3.793,351 2.248,352 1.254,353 1.321,354 3.001,355 1.241,356 24,357 0.462,358 1.642,359 0.032,360 41.25,361 0.793,362 10,363 0.192,364 31.25,365 0.601,366 95.774,367 1.842,368 64.2,369 0.563,370 46.628,371 0.897,372 6.63,373 0.127,374 17.901,375 0.344,376 0.264,377 0.063,378 0.271,379 0.757,380 1.446,381 0.933,382 1.42,383 0.675,384 1.241,385 0.657,386 1.247,387 0.82,388 1.227,389 0.527,390 1.081,391 1.068,392 1.093,393 0.919,394 1.068,395 0.866,396 0.974,397 1.382,398 1.057,399 1.049,400 1.03,401 1.21,402 0.974,403 1.415,404 0.945,405 1.039,406 0.922,407 1.273,408 0.901,409 1.224,410 1.154,411 1.019,412 1.127,413 1.04,414 1.294,415 1.044,416 1.127,417 1.037,418 1.326,419 1.044,420 1.171,421 0.989,422 0.986,423 0.974,424 1.098,425 0.943,426 13,427 0.711,428 8.222,429 6.653,430 4.87,431 4.123,432 3.165,433 2.21,434 1.62,435 1.085,436 37953,437 91112,438 1.886,439 54.4,440 40,441 5,443 2,444 6,445 6,446 3,447 1.875,448 1.7,449 3.656,450 0.069,451 153.893,452 1.35,453 2.847,454 4.531,455 5.503,456 5.85,457 5.92,458 3.223,459 5.455,460 5.654,461 3.906,462 5179.92,463 10.172,464 100516,465 778.949,466 1.783,467 5.571,468 0.241,469 0.007,470 0.105,471 0.069,472 0.046,473 0.035,474 0.025,475 0.018,476 0.013,477 0.01,478 0.57,479 0.17,480 0.5,481 2.489,482 307.241,483 -0.029,484 -0.065,485 0.031,486 -0.053,487 -0.056,488 -0.005,489 0.203,490 -0.069,491 0.157,492 -0.055,493 0.127,494 0.029,495 0.079,496 -0.017,497 0.113,498 -0.004,499 0.059,500 0.054,501 -0.052,502 -0.011,503 0.02,504 -0.003,505 -0.074,506 0.021,508 0.088,509 0.048,510 0.089,511 -0.046,512 0.08,513 0.074,514 -0.074,515 0.046,516 -0.067,517 0.022,518 -0.023,519 0.062,520 -0.014,521 -0.054,522 -0.027,523 0.04,524 -0.061,525 -0.002,526 0.015,527 0.046,528 0.021,529 0.079,530 0.041,531 3.831,532 6.669,533 0.25,534 79.896,535 1.003,536 1.135,537 4.71,538 22.185,539 0.606,540 4.007,541 4.369,542 4.673,543 4.984,544 7.796} {0 CHEMBL1253559,1 1.203,2 1.39,3 13.608,4 6.418,5 41.189,6 183.987,7 6.921,8 0.111,9 4.702,10 4.803,11 4.176,12 4.176,13 5.779,14 4.154,15 5.311,16 5.471,17 4.619,18 4.591,19 6.415,20 4.557,21 5.661,22 5.831,23 4.861,24 4.811,25 6.838,26 4.786,27 5.857,28 6.031,29 4.963,30 4.92,31 7.019,32 4.9,33 5.939,34 6.113,35 5.064,36 5.003,37 7.14,38 4.989,39 5.981,40 6.138,41 5.161,42 5.113,43 7.238,44 5.09,45 6.138,46 6.322,47 5.167,48 5.199,49 7.418,50 5.145,51 6.168,52 6.385,53 5.154,54 5.211,55 7.379,56 5.147,57 0.122,58 1.313,59 23.258,60 10.974,61 31.025,62 13.692,63 0.854,64 2.153,65 45.978,66 18.093,67 113.34,68 23.728,69 1.511,70 2.818,71 67.928,72 23.369,73 210.43,74 30.667,75 2.079,76 3.24,77 84.815,78 26.558,79 278.786,80 34.625,81 2.757,82 3.483,83 93.068,84 28.505,85 333.354,86 37.035,87 2.41,88 3.833,89 94.205,90 31.601,91 326.086,92 41.015,93 3.357,94 4.322,95 112.673,96 35.961,97 465.841,98 47.881,99 2.617,100 4.45,101 115.873,102 37.383,103 420.011,104 51.068,105 237,106 80,107 0.203,108 0.488,109 0.725,110 0.854,111 0.888,112 0.891,113 3.955,114 0.997,115 -5.81,116 -5.67,117 -5.28,118 37.9,119 7,120 9,121 1,125 1,126 3,127 5,128 1,129 5,130 20,131 5,132 15,133 1,134 19,135 1,136 22,137 4,138 1,139 3,140 11,141 3,142 27,143 2,145 4,146 13,147 7,148 20,149 2,151 5,152 22,153 6,154 21,155 4,157 4,158 30,159 11,160 26,161 3,163 3,164 25,165 4,166 31,167 3,168 6,169 27,170 6,171 31,172 2,173 9,174 28,175 6542,176 33.188,177 33.188,178 33.188,179 33.188,180 33.188,181 31.039,182 32.188,183 19.392,184 33.684,185 26.413,186 26.413,187 26.413,188 26.413,189 26.413,190 23.238,191 38.075,192 8.974,193 27.233,194 5.297,195 3.337,196 1.716,197 0.831,198 0.595,199 0.576,200 4.633,201 1429,202 6.442,204 214.697,205 152.545,206 144.261,209 425.97,212 1.788,213 113.972,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,220 0.46,221 114,222 694,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.142,229 2.515,230 17.674,231 3.821,232 4.654,233 3.989,234 7.731,235 4.543,236 3.579,237 3.826,238 2.443,239 14.408,240 3.445,241 4.239,242 3.762,243 6.859,244 4.01,245 3.057,246 3.676,247 11.108,248 2.907,249 4.075,250 3.711,251 6.72,252 3.732,253 2.742,254 3.405,255 1.739,256 9.941,257 2.711,258 4.005,259 3.68,260 6.1,261 3.66,262 2.67,263 3.222,264 1.674,265 8.489,266 2.639,267 3.809,268 3.585,269 6.013,270 3.622,271 2.658,272 2.936,273 1.066,274 8.477,275 2.533,276 3.7,277 3.368,278 5.834,279 3.413,280 2.454,281 2.863,282 0.91,283 7.732,284 2.336,285 3.567,286 3.239,287 5.491,288 3.288,289 2.302,290 2.692,291 0.38,292 6.602,293 2.248,294 3.299,295 2.848,296 5.262,297 3.102,298 2.136,299 2.484,300 0.286,301 6.168,302 2.041,303 3.237,304 2.458,305 5.133,306 2.817,307 1.835,308 2.328,309 0.286,310 5.503,311 1.797,312 2.907,313 2.275,314 4.932,315 2.766,316 1.768,317 1.9,319 4.868,320 1.753,321 2.882,322 2.182,323 4.824,324 2.676,325 1.685,326 1.853,328 4.421,329 1.658,330 2.788,331 2.147,332 4.284,333 2.529,334 1.593,335 1.783,337 3.85,338 1.464,339 2.753,340 1.908,341 3.995,342 2.374,343 1.419,344 1.7,346 3.503,347 1.338,348 2.567,349 1.828,350 3.914,351 2.232,352 1.236,353 1.528,354 3.005,355 1.227,356 23.5,357 0.461,358 1.693,359 0.033,360 47.25,361 0.926,362 16,363 0.314,364 31.25,365 0.613,366 84.438,367 1.656,368 60.5,369 0.587,370 55.076,371 1.08,372 8.52,373 0.167,374 15.545,375 0.305,376 0.248,377 0.064,378 0.298,379 0.757,380 1.332,381 0.854,382 1.305,383 0.68,384 1.132,385 0.674,386 1.172,387 0.767,388 1.15,389 0.544,390 1.006,391 1.065,392 1.123,393 0.915,394 1.096,395 0.85,396 0.988,397 1.425,398 1.045,399 1.067,400 1.016,401 1.24,402 0.964,403 1.436,404 0.885,405 1.034,406 0.862,407 1.284,408 0.853,409 1.197,410 1.152,411 1.039,412 1.131,413 1.059,414 1.172,415 1.029,416 1.09,417 1.026,418 1.226,419 1.036,420 1.055,421 0.967,422 0.918,423 0.952,424 0.985,425 0.91,426 13,427 0.729,428 8.667,429 6.715,430 4.981,431 4.165,432 3.145,433 2.304,434 1.733,435 1.15,436 36187,437 96189,438 1.925,439 50.5,440 27,441 10,443 2,444 4,445 6,446 3,447 1.871,448 1.734,449 3.549,450 0.078,451 143.136,452 1.39,453 3.349,454 4.971,455 5.856,456 6.092,457 6.111,458 3.106,459 5.398,460 5.631,461 3.791,462 4833.43,463 10.125,464 90957,465 688.71,466 1.794,467 5.546,468 0.241,469 0.008,470 0.108,471 0.069,472 0.047,473 0.035,474 0.024,475 0.018,476 0.013,477 0.01,478 0.573,479 0.17,480 0.5,481 2.03,482 297.621,483 -0.039,484 -0.049,485 0.034,486 -0.037,487 -0.069,488 0.008,489 0.193,490 -0.034,491 0.175,492 -0.02,493 0.118,494 0.059,495 0.067,496 -0.057,497 0.089,498 -0.045,499 0.058,500 0.017,501 -0.089,502 -0.025,503 -0.017,504 -0.019,505 -0.098,506 -0.003,507 -0.036,508 0.123,509 0.031,510 0.122,511 -0.073,512 0.097,513 0.045,514 -0.085,515 -0.016,516 -0.086,517 -0.01,518 -0.068,519 0.062,520 -0.012,521 -0.059,522 -0.026,523 0.027,524 -0.065,525 0.016,526 0.023,527 0.088,528 0.034,529 0.089,530 0.072,531 3.859,532 6.838,533 0.373,534 69.674,535 1.009,536 1.129,537 4.579,538 20.972,539 0.624,540 4.007,541 4.394,542 4.718,543 5.03,544 7.807} {0 CHEMBL1253560,1 1.216,2 1.374,3 15.404,4 7.936,5 62.985,6 209.124,7 6.982,8 0.197,9 4.795,10 4.896,11 4.282,12 4.299,13 5.874,14 4.273,15 5.394,16 5.55,17 4.719,18 4.715,19 6.493,20 4.677,21 5.742,22 5.911,23 4.95,24 4.932,25 6.903,26 4.899,27 5.931,28 6.106,29 5.039,30 5.033,31 7.08,32 5.002,33 6.013,34 6.192,35 5.128,36 5.105,37 7.192,38 5.078,39 6.045,40 6.209,41 5.215,42 5.189,43 7.283,44 5.157,45 6.183,46 6.368,47 5.222,48 5.25,49 7.46,50 5.197,51 6.206,52 6.417,53 5.22,54 5.258,55 7.427,56 5.202,57 0.096,58 1.439,59 25.042,60 12.082,61 30.466,62 14.977,63 0.81,64 2.389,65 49.117,66 20.145,67 111.611,68 26.087,69 1.44,70 3.153,71 72.568,72 26.289,73 208.962,74 33.941,75 1.975,76 3.627,77 90.152,78 29.925,79 275.695,80 38.248,81 2.67,82 3.883,83 99.235,84 32.003,85 330.575,86 40.926,87 2.298,88 4.17,89 99.595,90 34.543,91 321.516,92 44.286,93 3.266,94 4.61,95 117.316,96 38.339,97 465.683,98 50.003,99 2.562,100 4.716,101 120.132,102 39.491,103 425.403,104 52.537,105 237,106 90,107 0.196,108 0.488,109 0.708,110 0.839,111 0.884,112 0.886,113 4.063,114 0.984,115 -6.6,116 -6.42,117 -5.95,118 39.8,119 7,120 9,121 1,125 1,126 3,127 9,128 3,129 5,130 27,131 5,132 15,133 1,134 29,135 1,136 22,137 4,138 1,139 3,140 22,141 3,142 27,143 2,145 4,146 23,147 7,148 20,149 2,151 5,152 30,153 6,154 23,155 4,157 4,158 34,159 11,160 30,161 3,163 3,164 26,165 4,166 35,167 3,168 6,169 30,170 6,171 33,172 2,173 9,174 35,175 9221,176 37.411,177 37.411,178 37.411,179 37.411,180 37.411,181 34.602,182 32.188,183 21.83,184 37.907,185 29.867,186 29.867,187 29.867,188 29.867,189 29.867,190 25.709,191 38.075,192 10.125,193 30.688,194 5.446,195 3.39,196 1.851,197 0.93,198 0.613,199 0.595,200 4.75,201 1835,202 6.519,204 248.974,205 368.695,206 168.029,209 494.467,212 2.067,213 117.275,214 0.25,215 0.33,216 0.33,217 0.7,218 0.17,220 0.4,221 126,222 878,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.142,229 2.515,230 17.674,231 3.821,232 4.654,233 3.989,234 7.731,235 4.543,236 3.579,237 3.929,238 2.443,239 14.408,240 3.445,241 4.296,242 3.762,243 6.859,244 4.014,245 3.06,246 3.819,247 11.108,248 2.929,249 4.186,250 3.711,251 6.72,252 3.885,253 2.888,254 3.529,255 1.739,256 9.941,257 2.864,258 4.049,259 3.68,260 6.163,261 3.686,262 2.704,263 3.402,264 1.674,265 9.102,266 2.656,267 3.956,268 3.585,269 6.1,270 3.641,271 2.669,272 3.21,273 1.066,274 8.477,275 2.616,276 3.808,277 3.368,278 5.982,279 3.604,280 2.612,281 2.937,282 0.91,283 8.402,284 2.532,285 3.699,286 3.24,287 5.833,288 3.413,289 2.454,290 2.864,291 0.38,292 7.731,293 2.336,294 3.567,295 2.848,296 5.491,297 3.288,298 2.302,299 2.738,300 0.286,301 6.602,302 2.248,303 3.375,304 2.842,305 5.261,306 3.102,307 2.136,308 2.691,309 0.286,310 6.168,311 2.041,312 3.296,313 2.458,314 5.133,315 2.897,316 1.899,317 2.33,319 5.505,320 1.891,321 2.936,322 2.273,323 4.932,324 2.807,325 1.822,326 2.008,328 4.88,329 1.792,330 2.884,331 2.147,332 4.825,333 2.693,334 1.704,335 1.88,337 4.729,338 1.673,339 2.859,340 2.127,341 4.533,342 2.529,343 1.593,344 1.853,346 4.296,347 1.464,348 2.786,349 1.909,350 4.145,351 2.433,352 1.466,353 1.781,354 3.514,355 1.407,356 26.5,357 0.465,358 1.813,359 0.032,360 56.75,361 0.996,362 22,363 0.386,364 34.75,365 0.61,366 92.802,367 1.628,368 65.9,369 0.583,370 66.539,371 1.167,372 10.393,373 0.182,374 16.638,375 0.292,376 0.22,377 0.057,378 0.302,379 0.749,380 1.256,381 0.845,382 1.233,383 0.678,384 1.086,385 0.674,386 1.132,387 0.778,388 1.113,389 0.549,390 0.99,391 1.064,392 1.094,393 0.92,394 1.071,395 0.852,396 0.98,397 1.431,398 1.039,399 1.076,400 1.015,401 1.25,402 0.975,403 1.439,404 0.885,405 1.037,406 0.866,407 1.295,408 0.864,409 1.205,410 1.136,411 1.029,412 1.115,413 1.045,414 1.251,415 1.014,416 1.087,417 1.007,418 1.303,419 1.011,420 1.187,421 0.936,422 0.932,423 0.917,424 1.105,425 0.876,426 14,427 0.88,428 9.556,429 6.965,430 5.123,431 4.415,432 3.346,433 2.438,434 1.859,435 1.251,436 53132,437 135961,438 1.96,439 49.6,440 27,441 14,443 2,444 4,445 6,446 3,447 1.894,448 1.777,449 3.75,450 0.03,451 155.315,452 1.374,453 3.43,454 4.969,455 5.89,456 6.207,457 6.225,458 3.281,459 5.552,460 5.79,461 3.999,462 6382.8,463 10.435,464 131676,465 770.68,466 1.761,467 5.717,468 0.23,469 0.008,470 0.106,471 0.064,472 0.044,473 0.034,474 0.024,475 0.018,476 0.013,477 0.01,478 0.551,479 0.17,480 0.38,481 1.903,482 345.624,483 -0.034,484 -0.028,485 0.036,486 -0.018,487 -0.07,488 0.018,489 0.195,490 -0.017,491 0.16,492 -0.007,493 0.115,494 0.058,495 0.076,496 -0.041,497 0.079,498 -0.032,499 0.06,500 0.016,501 -0.076,502 -0.024,503 -0.031,504 -0.021,505 -0.096,506 -0.017,507 -0.019,508 0.114,509 0.023,510 0.111,511 -0.071,512 0.081,513 0.069,514 -0.095,515 -0.005,516 -0.094,517 0.002,518 -0.07,519 0.075,520 -0.016,521 -0.043,522 -0.027,523 0.038,524 -0.056,525 0.006,526 0.042,527 0.097,528 0.053,529 0.089,530 0.089,531 3.879,532 7.286,533 0.439,534 89.533,535 1.006,536 1.125,537 5.371,538 28.842,539 0.635,540 4.127,541 4.511,542 4.836,543 5.142,544 7.155} {0 CHEMBL1253561,1 1.256,2 1.368,3 16.138,4 7.971,5 63.538,6 213.673,7 6.923,8 0.194,9 4.819,10 4.921,11 4.298,12 4.323,13 5.888,14 4.294,15 5.419,16 5.578,17 4.731,18 4.739,19 6.505,20 4.696,21 5.768,22 5.939,23 4.951,24 4.956,25 6.913,26 4.916,27 5.95,28 6.129,29 5.047,30 5.058,31 7.08,32 5.02,33 6.042,34 6.224,35 5.136,36 5.12,37 7.216,38 5.089,39 6.071,40 6.244,41 5.211,42 5.188,43 7.292,44 5.155,45 6.181,46 6.364,47 5.203,48 5.255,49 7.445,50 5.196,51 6.23,52 6.447,53 5.205,54 5.283,55 7.421,56 5.213,57 0.085,58 1.478,59 25.939,60 12.429,61 29.709,62 15.506,63 0.795,64 2.454,65 50.69,66 20.724,67 111.381,68 26.989,69 1.485,70 3.231,71 74.924,72 26.962,73 213.837,74 34.951,75 1.863,76 3.721,77 91.754,78 30.835,79 264.092,80 39.889,81 2.641,82 3.978,83 102.388,84 32.819,85 331.087,86 42.336,87 2.378,88 4.218,89 103.41,90 34.958,91 331.821,92 45.243,93 3.258,94 4.613,95 117.279,96 38.374,97 459.223,98 50.108,99 2.473,100 4.855,101 122.804,102 40.863,103 419.401,104 54.964,105 237,106 91,107 0.194,108 0.489,109 0.719,110 0.848,111 0.885,112 0.887,113 4.08,114 0.991,115 -6.49,116 -6.32,117 -5.86,118 39.7,119 7,120 10,121 1,125 1,126 3,127 9,128 3,129 5,130 28,131 5,132 15,133 1,134 31,135 1,136 20,137 4,138 1,139 3,140 24,141 3,142 27,143 2,145 4,146 24,147 7,148 22,149 2,151 5,152 28,153 6,154 23,155 4,157 4,158 35,159 11,160 26,161 3,163 3,164 30,165 4,166 33,167 3,168 5,169 31,170 6,171 35,172 2,173 8,174 30,175 9860,176 38.066,177 38.066,178 38.066,179 38.066,180 38.066,181 35.194,182 35.454,183 22.303,184 38.562,185 30.389,186 30.389,187 30.389,188 30.389,189 30.389,190 26.162,191 42.608,192 10.382,193 31.212,194 5.49,195 3.409,196 1.784,197 0.875,198 0.615,199 0.597,200 4.767,201 1958,202 6.595,204 256.772,205 389.311,206 173.719,209 510.55,212 2.132,213 117.045,214 0.25,215 0.33,216 0.33,217 0.7,218 0.17,220 0.4,221 128,222 936,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.141,229 2.515,230 17.674,231 3.821,232 4.652,233 3.997,234 7.73,235 4.541,236 3.577,237 3.891,238 2.491,239 14.404,240 3.444,241 4.25,242 3.78,243 6.857,244 3.998,245 3.047,246 3.82,247 11.093,248 2.896,249 4.189,250 3.714,251 6.719,252 3.872,253 2.872,254 3.413,255 2.443,256 9.941,257 2.868,258 4.04,259 3.681,260 6.143,261 3.676,262 2.693,263 3.355,264 1.739,265 9.057,266 2.647,267 3.855,268 3.602,269 6.1,270 3.631,271 2.669,272 3.246,273 1.066,274 8.477,275 2.542,276 3.807,277 3.368,278 5.838,279 3.518,280 2.518,281 2.94,282 0.91,283 7.749,284 2.509,285 3.701,286 3.252,287 5.527,288 3.413,289 2.454,290 2.867,291 0.473,292 7.331,293 2.336,294 3.567,295 2.877,296 5.452,297 3.288,298 2.302,299 2.714,300 0.38,301 6.607,302 2.248,303 3.453,304 2.848,305 5.267,306 3.102,307 2.136,308 2.688,309 0.286,310 6.187,311 2.042,312 3.296,313 2.525,314 5.145,315 3.031,316 2.033,317 2.429,318 0.286,319 5.676,320 2.012,321 3.196,322 2.458,323 4.936,324 2.808,325 1.823,326 2.326,328 5.228,329 1.793,330 2.903,331 2.269,332 4.858,333 2.752,334 1.754,335 1.891,337 4.836,338 1.745,339 2.881,340 2.147,341 4.712,342 2.677,343 1.686,344 1.853,346 4.444,347 1.658,348 2.787,349 1.91,350 4.415,351 2.529,352 1.593,353 1.781,354 4.118,355 1.464,356 27,357 0.466,358 1.83,359 0.032,360 57.25,361 0.987,362 22,363 0.379,364 35.25,365 0.608,366 95.473,367 1.646,368 67.2,369 0.579,370 66.367,371 1.144,372 10.485,373 0.181,374 17.03,375 0.294,376 0.216,377 0.056,378 0.296,379 0.748,380 1.261,381 0.854,382 1.239,383 0.676,384 1.094,385 0.672,386 1.14,387 0.789,388 1.123,389 0.551,390 1.002,391 1.108,392 1.081,393 0.96,394 1.061,395 0.903,396 0.991,397 1.365,398 1.06,399 1.055,400 1.037,401 1.19,402 0.988,403 1.448,404 0.912,405 1.044,406 0.892,407 1.299,408 0.883,409 1.252,410 1.088,411 1.018,412 1.065,413 1.002,414 1.296,415 1.027,416 1.139,417 1.024,418 1.335,419 1.045,420 1.131,421 0.964,422 0.947,423 0.949,424 1.079,425 0.914,426 14.5,427 0.861,428 9.111,429 7.09,430 5.083,431 4.436,432 3.344,433 2.276,434 1.814,435 1.276,436 57241,437 144562,438 1.961,439 50,440 27,441 14,443 2,444 6,445 6,446 3,447 1.897,448 1.78,449 3.81,450 0.023,451 158.659,452 1.368,453 3.449,454 5.074,455 5.983,456 6.243,457 6.261,458 3.362,459 5.513,460 5.815,461 4.071,462 6729.65,463 10.478,464 141908,465 795.526,466 1.752,467 5.744,468 0.234,469 0.007,470 0.1,471 0.065,472 0.043,473 0.035,474 0.024,475 0.017,476 0.013,477 0.01,478 0.55,479 0.17,480 0.38,481 1.884,482 354.759,483 -0.032,484 -0.027,485 0.036,486 -0.018,487 -0.067,488 0.018,489 0.196,490 -0.023,491 0.154,492 -0.013,493 0.112,494 0.05,495 0.058,496 -0.027,497 0.047,498 -0.022,499 0.036,500 0.005,501 -0.051,502 -0.041,503 -0.017,504 -0.037,505 -0.075,506 -0.022,507 -0.012,508 0.085,509 0.021,510 0.083,511 -0.058,512 0.063,513 0.065,514 -0.061,515 0.02,516 -0.058,517 0.004,518 -0.033,519 0.062,520 -0.022,521 -0.091,522 -0.039,523 0.026,524 -0.089,525 0.018,526 0.018,527 0.074,528 0.026,529 0.086,530 0.057,531 3.872,532 7.16,533 0.431,534 94.966,535 1.005,536 1.125,537 5.265,538 27.716,539 0.634,540 4.143,541 4.522,542 4.836,543 5.147,544 7.569} {0 CHEMBL1253562,1 1.055,2 1.404,3 12.293,4 3.251,5 10.572,6 145.435,7 6.832,9 4.514,10 4.615,11 3.966,12 3.95,13 5.596,14 3.934,15 5.132,16 5.295,17 4.437,18 4.378,19 6.242,20 4.353,21 5.494,22 5.654,23 4.695,24 4.627,25 6.723,26 4.611,27 5.715,28 5.892,29 4.79,30 4.77,31 6.905,32 4.74,33 5.81,34 6.002,35 4.824,36 4.818,37 6.993,38 4.779,39 5.801,40 5.996,41 4.839,42 4.821,43 7.011,44 4.781,45 5.833,46 6.024,47 4.777,48 4.798,49 7.159,50 4.741,51 5.786,52 6.016,53 4.663,54 4.739,55 7.033,56 4.667,57 0.164,58 1.077,59 19.82,60 8.954,61 35.062,62 11.318,63 0.783,64 1.754,65 39.08,66 14.664,67 107.511,68 19.595,69 1.553,70 2.315,71 58.286,72 19.071,73 223.333,74 25.475,75 1.967,76 2.743,77 73.811,78 22.583,79 279.269,80 30.646,81 2.56,82 2.915,83 82.522,84 24.071,85 311.682,86 33.116,87 2.17,88 2.94,89 80.715,90 24.389,91 296.163,92 33.811,93 3.059,94 2.911,95 85.132,96 24.15,97 398.821,98 33.597,99 2.201,100 2.774,101 80.64,102 23.272,103 344.489,104 33.23,105 227,106 66,107 0.215,108 0.477,109 0.738,110 0.878,111 0.895,112 0.895,113 3.742,114 1,115 -4.12,116 -4.07,117 -3.85,118 35.3,119 7,120 7,121 1,125 1,126 3,129 4,130 12,131 4,132 12,133 2,134 12,135 1,136 16,137 3,138 2,139 3,140 8,141 1,142 16,143 3,144 1,145 8,146 12,147 6,148 17,149 2,151 5,152 15,153 2,154 13,155 5,157 4,158 17,159 9,160 18,161 4,163 1,164 13,165 1,166 15,167 4,168 4,169 15,170 4,171 15,172 3,173 7,174 16,175 3545,176 25.972,177 25.972,178 25.972,179 25.972,180 25.972,181 24.614,182 27.711,183 14.807,184 26.41,185 20.986,186 20.986,187 20.986,188 20.986,189 20.986,190 19.033,191 33.32,192 6.827,193 21.742,194 5.006,195 3.287,196 1.586,197 0.668,198 0.556,199 0.556,200 4.407,201 1029,202 5.916,204 167.026,206 111.142,209 330.079,212 1.651,213 96.939,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 93,222 504,223 5.031,224 4.442,225 8.745,226 4.954,227 3.996,228 4.138,229 2.515,230 17.602,231 3.818,232 4.651,233 3.988,234 7.73,235 4.541,236 3.576,237 3.818,238 2.443,239 14.401,240 3.443,241 4.183,242 3.752,243 6.854,244 3.99,245 3.039,246 3.409,247 11.078,248 2.885,249 4.037,250 3.68,251 6.692,252 3.674,253 2.686,254 3.269,255 1.739,256 9.806,257 2.645,258 3.755,259 3.577,260 6.075,261 3.584,262 2.62,263 2.884,264 1.066,265 8.31,266 2.504,267 3.667,268 3.386,269 5.834,270 3.382,271 2.417,272 2.79,273 0.91,274 7.698,275 2.316,276 3.424,277 3.222,278 5.482,279 3.131,280 2.174,281 2.554,282 0.38,283 6.534,284 2.06,285 3.301,286 2.848,287 5.148,288 3.057,289 2.059,290 2.331,291 0.286,292 5.607,293 2.022,294 2.903,295 2.428,296 5.004,297 2.804,298 1.818,299 1.89,300 0.286,301 4.997,302 1.79,303 2.881,304 2.27,305 4.934,306 2.682,307 1.693,308 1.853,310 4.761,311 1.662,312 2.787,313 2.144,314 4.538,315 2.526,316 1.592,317 1.781,319 3.854,320 1.46,321 2.745,322 1.85,323 3.995,324 2.349,325 1.387,326 1.69,328 3.501,329 1.316,330 2.302,331 1.828,332 3.901,333 2.228,334 1.227,335 1.265,337 2.962,338 1.223,339 2.273,340 1.471,341 3.769,342 2.11,343 1.141,344 1.245,346 2.324,347 1.089,348 1.716,349 1.382,350 3.398,351 1.539,352 0.556,353 0.592,354 1.57,355 0.541,356 18.667,357 0.455,358 1.611,359 0.039,360 33.75,361 0.823,362 8.5,363 0.207,364 25.25,365 0.616,366 67.25,367 1.64,368 50.333,369 0.592,370 36.828,371 0.898,372 5.95,373 0.145,374 13.111,375 0.32,376 0.313,377 0.08,378 0.321,379 0.805,380 1.394,381 0.881,382 1.366,383 0.75,384 1.174,385 0.685,386 1.196,387 0.733,388 1.169,389 0.571,390 0.992,391 1.088,392 1.145,393 0.963,394 1.12,395 0.902,396 1.024,397 1.249,398 1.098,399 1.059,400 1.078,401 1.108,402 1.026,403 1.241,404 0.963,405 1.047,406 0.95,407 1.147,408 0.947,409 1.095,410 1.1,411 0.977,412 1.081,413 1.009,414 1.179,415 1.024,416 1.135,417 1.028,418 1.231,419 1.064,420 1.086,421 0.907,422 0.946,423 0.897,424 1.025,425 0.886,426 12,427 0.39,428 7.778,429 6.153,430 4.31,431 3.321,432 2.473,433 1.519,434 1.109,435 0.665,436 19826,437 55214,438 1.87,439 51.8,440 22,441 5,443 3,444 5,445 6,446 3,447 1.818,448 1.657,449 3.378,450 0.764,451 119.323,452 1.404,453 3.122,454 4.823,455 5.741,456 5.853,457 5.853,458 2.856,459 5.114,460 5.315,461 3.654,462 2996.16,463 9.475,464 48454.3,465 544.798,466 1.843,467 5.205,468 0.279,469 0.008,470 0.118,471 0.075,472 0.049,473 0.037,474 0.027,475 0.019,476 0.015,477 0.01,478 0.637,479 0.33,480 0.63,481 2.16,482 225.114,483 -0.063,484 -0.036,485 0.02,486 -0.024,487 -0.094,488 0.014,489 0.164,490 -0.017,491 0.209,492 0.003,493 0.105,494 0.103,495 0.039,496 -0.035,497 0.045,498 -0.029,499 0.045,500 0.004,501 -0.067,502 -0.045,503 -0.035,504 -0.041,505 -0.057,506 -0.031,507 -0.023,508 0.047,509 -0.011,510 0.044,511 -0.07,512 0.023,513 0.022,514 -0.072,515 0.036,516 -0.064,517 -0.007,518 -0.018,519 0.071,520 -0.029,521 -0.092,522 -0.048,523 0.022,524 -0.104,525 -0.019,526 0.053,527 0.063,528 0.061,529 0.079,530 0.081,531 3.803,532 6.139,533 0.317,534 48.299,535 1.012,536 1.135,537 2.891,538 8.359,539 0.609,540 3.784,541 4.205,542 4.533,543 4.852,544 8} {0 CHEMBL1253563,1 1.075,2 1.44,3 11.4,4 3.47,5 12.041,6 156.355,7 7.397,8 0.125,9 4.531,10 4.619,11 4.062,12 3.999,13 5.677,14 3.999,15 5.127,16 5.267,17 4.536,18 4.413,19 6.326,20 4.413,21 5.471,22 5.601,23 4.784,24 4.651,25 6.749,26 4.662,27 5.706,28 5.856,29 4.892,30 4.79,31 6.929,32 4.795,33 5.816,34 5.974,35 4.984,36 4.884,37 7.067,38 4.885,39 5.868,40 6.024,41 5.077,42 4.978,43 7.166,44 4.969,45 5.995,46 6.169,47 5.05,48 5.033,49 7.344,50 4.997,51 5.974,52 6.178,53 4.98,54 5.015,55 7.275,56 4.96,57 0.212,58 1.081,59 17.775,60 8.918,61 35.607,62 10.522,63 0.969,64 1.77,65 36.35,66 14.668,67 118.288,68 18.326,69 1.675,70 2.339,71 53.189,72 19.032,73 213.821,74 23.07,75 2.252,76 2.81,77 70.224,78 22.81,79 287.622,80 27.912,81 2.953,82 3.09,83 80.188,84 25.125,85 349.258,86 30.991,87 2.644,88 3.383,89 81.636,90 27.798,91 343.933,92 34.951,93 3.663,94 3.695,95 96.642,96 30.521,97 480.013,98 39.053,99 2.822,100 3.676,101 94.884,102 30.791,103 414.971,104 40.821,105 223,106 74,107 0.218,108 0.535,109 0.769,110 0.88,111 0.885,112 0.885,113 3.833,114 0.93,115 -3.83,116 -3.79,117 -3.6,118 38.8,119 7,120 3,121 1,125 1,126 3,127 5,128 1,129 5,130 14,131 5,132 15,133 1,134 14,135 1,136 20,137 4,138 1,139 3,140 7,141 3,142 25,143 2,145 4,146 10,147 7,148 18,149 2,151 5,152 15,153 6,154 20,155 4,157 4,158 24,159 11,160 22,161 3,163 3,164 23,165 4,166 24,167 3,168 4,169 25,170 6,171 24,172 2,173 6,174 20,175 4221,176 28.782,177 28.782,178 28.782,179 28.782,180 28.782,181 26.581,182 30.975,183 16.285,184 29.278,185 23.464,186 23.464,187 23.464,188 23.464,189 23.464,190 20.271,191 37.403,192 7.484,193 24.289,194 4.969,195 2.869,196 1.326,197 0.589,198 0.556,199 0.556,200 4.509,201 1058,202 5.958,204 179.109,205 131.195,206 120.778,209 356.613,212 1.671,213 107.502,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 102,222 513,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.142,229 2.515,230 17.674,231 3.821,232 4.652,233 3.987,234 7.73,235 4.541,236 3.577,237 3.824,238 2.443,239 14.401,240 3.444,241 4.193,242 3.753,243 6.856,244 3.998,245 3.047,246 3.666,247 11.089,248 2.891,249 4.135,250 3.709,251 6.72,252 3.772,253 2.78,254 3.409,255 1.739,256 9.947,257 2.749,258 4.038,259 3.664,260 6.13,261 3.674,262 2.689,263 3.273,264 1.674,265 8.716,266 2.645,267 3.809,268 3.569,269 5.999,270 3.623,271 2.663,272 2.935,273 1.066,274 8.343,275 2.531,276 3.587,277 3.367,278 5.822,279 3.332,280 2.366,281 2.713,282 0.91,283 7.649,284 2.272,285 3.445,286 3.221,287 5.464,288 3.146,289 2.181,290 2.61,291 0.38,292 6.342,293 2.078,294 3.382,295 2.849,296 5.276,297 3.058,298 2.063,299 2.538,300 0.286,301 6.108,302 2.021,303 3.222,304 2.459,305 5.115,306 2.861,307 1.896,308 2.324,309 0.286,310 5.111,311 1.817,312 2.908,313 2.306,314 4.844,315 2.644,316 1.649,317 1.923,319 4.772,320 1.632,321 2.882,322 2.153,323 4.554,324 2.528,325 1.591,326 1.853,328 4.127,329 1.464,330 2.753,331 2.146,332 4.298,333 2.367,334 1.41,335 1.701,337 3.921,338 1.332,339 2.536,340 1.91,341 3.968,342 2.164,343 1.186,344 1.5,346 2.997,347 1.144,348 2.5,349 1.539,350 3.897,351 2.034,352 1.035,353 1.464,354 2.513,355 1.021,356 20.5,357 0.456,358 1.731,359 0.038,360 44.25,361 0.983,362 16,363 0.356,364 28.25,365 0.628,366 68.517,367 1.523,368 52.7,369 0.62,370 51.433,371 1.143,372 8.579,373 0.191,374 12.448,375 0.277,376 0.285,377 0.073,378 0.341,379 0.771,380 1.302,381 0.788,382 1.272,383 0.695,384 1.074,385 0.695,386 1.107,387 0.68,388 1.079,389 0.553,390 0.909,391 1.142,392 1.146,393 0.971,394 1.118,395 0.908,396 1.016,397 1.357,398 1.072,399 1.085,400 1.046,401 1.169,402 0.997,403 1.333,404 0.914,405 1.059,406 0.896,407 1.187,408 0.898,409 1.062,410 1.12,411 0.969,412 1.102,413 1.024,414 1.137,415 0.985,416 1.103,417 0.989,418 1.161,419 1.028,420 0.995,421 0.98,422 0.963,423 0.976,424 0.957,425 0.963,426 13,427 0.493,428 8.444,429 6.59,430 4.661,431 4.054,432 3.18,433 2.02,434 1.486,435 0.926,436 24953,437 76951,438 1.915,439 47.1,440 14,441 10,443 2,444 5,445 6,446 3,447 1.843,448 1.703,449 3.338,450 0.137,451 122.437,452 1.44,453 3.541,454 5.084,455 5.821,456 5.853,457 5.853,458 2.926,459 5.208,460 5.457,461 3.566,462 3530.27,463 9.771,464 59975.2,465 544.798,466 1.833,467 5.35,468 0.271,469 0.008,470 0.114,471 0.072,472 0.047,473 0.037,474 0.027,475 0.018,476 0.014,477 0.011,478 0.619,479 0.33,480 0.63,481 1.566,482 251.289,483 -0.056,484 -0.056,485 0.031,486 -0.042,487 -0.089,488 0.009,489 0.178,490 0.012,491 0.228,492 0.031,493 0.117,494 0.125,495 -0.004,496 -0.068,497 -0.002,498 -0.064,499 0.007,500 -0.038,501 -0.126,502 -0.047,503 -0.076,504 -0.044,505 -0.122,506 -0.045,507 -0.069,508 0.091,509 -0.034,510 0.086,511 -0.097,512 0.045,513 0.043,514 -0.082,515 0.014,516 -0.079,517 -0.008,518 -0.048,519 0.028,520 0.01,521 -0.09,522 -0.008,523 0.008,524 -0.071,525 -0.003,526 0.004,527 0.028,528 0.009,529 0.068,530 0.024,531 3.847,532 6.506,533 0.422,534 51.307,535 1.019,536 1.127,537 2.599,538 6.753,539 0.632,540 3.892,541 4.317,542 4.654,543 4.984,544 8.81} {0 CHEMBL1253587,1 1.209,2 1.365,3 13.588,4 6.612,5 43.715,6 185.25,7 6.596,9 4.752,10 4.86,11 4.193,12 4.2,13 5.753,14 4.172,15 5.398,16 5.572,17 4.663,18 4.616,19 6.438,20 4.582,21 5.738,22 5.912,23 4.889,24 4.857,25 6.766,26 4.832,27 5.912,28 6.087,29 5.054,30 5.024,31 6.969,32 5,33 6.055,34 6.223,35 5.176,36 5.135,37 7.221,38 5.112,39 6.153,40 6.34,41 5.203,42 5.224,43 7.259,44 5.18,45 6.223,46 6.413,47 5.206,48 5.282,49 7.391,50 5.212,51 6.286,52 6.514,53 5.139,54 5.281,55 7.378,56 5.191,57 0.05,58 1.39,59 25.979,60 11.657,61 18.708,62 15.076,63 0.948,64 2.259,65 52.332,66 18.951,67 107.174,68 25.726,69 1.748,70 2.933,71 75.823,72 24.193,73 160.229,74 32.625,75 1.713,76 3.491,77 89.774,78 28.76,79 203.411,80 38.862,81 2.809,82 3.924,83 105.32,84 32.216,85 291.954,86 43.431,87 2.658,88 4.334,89 115.188,90 35.901,91 310.358,92 49.075,93 3.226,94 4.656,95 123.485,96 38.94,97 371.951,98 53.805,99 2.861,100 4.778,101 131.033,102 40.266,103 369.686,104 57.069,105 294,106 82,107 0.198,108 0.414,109 0.666,110 0.812,111 0.849,112 0.854,113 3.955,114 1.04,115 -6.17,116 -6.02,117 -5.59,118 35.8,119 10,120 11,121 1,124 1,125 1,126 3,129 5,130 16,131 6,132 20,134 15,135 6,136 23,140 8,141 4,142 28,146 16,147 11,148 34,152 21,153 8,154 25,158 32,159 14,160 30,164 26,165 7,166 32,169 27,170 8,171 34,174 26,175 6125,176 32.989,177 32.989,178 32.989,179 32.989,180 32.989,181 31.529,182 36.8,183 19.19,184 33.504,185 26.421,186 26.421,187 26.421,188 26.421,189 26.421,190 24.204,191 44.671,192 8.81,193 27.286,194 5.403,195 3.916,196 2.177,197 1.171,198 0.913,199 0.877,200 4.632,201 1424,202 6.782,204 179.742,205 117.247,206 119.234,208 168.643,209 353.676,210 199.275,211 215.39,212 1.769,213 106.205,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,219 0.5,220 0.53,221 114,222 693,223 5.1,224 4.537,225 8.901,226 5.025,227 4.071,228 4.188,229 2.524,230 18.681,231 3.874,232 4.668,233 4,234 7.735,235 4.554,236 3.589,237 3.851,238 2.443,239 14.441,240 3.459,241 4.206,242 3.771,243 7.009,244 4.125,245 3.142,246 3.41,247 11.48,248 3.092,249 4.116,250 3.73,251 6.774,252 3.98,253 3.024,254 3.289,255 2.443,256 10.917,257 2.88,258 4.027,259 3.68,260 6.689,261 3.678,262 2.712,263 3.118,264 1.739,265 10.339,266 2.645,267 3.835,268 3.673,269 6.099,270 3.65,271 2.67,272 2.96,273 1.409,274 8.484,275 2.562,276 3.698,277 3.586,278 5.837,279 3.398,280 2.435,281 2.865,282 1.056,283 7.743,284 2.328,285 3.552,286 3.311,287 5.498,288 3.26,289 2.266,290 2.691,291 0.91,292 6.576,293 2.228,294 3.514,295 3.232,296 5.221,297 3.229,298 2.227,299 2.634,300 0.611,301 6.125,302 2.206,303 3.288,304 2.825,305 5.181,306 3.114,307 2.151,308 2.319,309 0.286,310 6.011,311 2.049,312 2.91,313 2.542,314 5.026,315 2.806,316 1.821,317 1.893,318 0.286,319 5.364,320 1.791,321 2.891,322 2.27,323 4.938,324 2.688,325 1.7,326 1.877,327 0.286,328 4.948,329 1.668,330 2.787,331 2.145,332 4.86,333 2.564,334 1.626,335 1.781,336 0.132,337 4.426,338 1.496,339 2.786,340 1.863,341 4.135,342 2.37,343 1.417,344 1.731,346 3.505,347 1.334,348 2.329,349 1.829,350 3.995,351 2.23,352 1.232,353 1.293,354 3.01,355 1.226,356 23.5,357 0.461,358 1.813,359 0.036,360 41.75,361 0.819,362 10,363 0.196,364 31.75,365 0.623,366 95.621,367 1.875,368 62.3,369 0.572,370 46.708,371 0.916,372 6.912,373 0.136,374 17.033,375 0.334,376 0.284,377 0.085,378 0.277,379 0.727,380 1.484,381 0.879,382 1.451,383 0.606,384 1.233,385 0.718,386 1.191,387 0.749,388 1.16,389 0.483,390 0.988,391 1.299,392 1.021,393 0.993,394 0.994,395 0.903,396 0.933,397 1.33,398 1.09,399 0.995,400 1.055,401 1.157,402 0.962,403 1.397,404 1.047,405 1.085,406 1.025,407 1.327,408 0.989,409 1.315,410 1.041,411 1.06,412 1.021,413 0.987,414 1.145,415 1.134,416 1.122,417 1.131,418 1.14,419 1.123,420 1.135,421 0.984,422 1.014,423 0.976,424 1.212,425 0.969,426 15,427 0.724,428 8.444,429 7.34,430 6.038,431 4.572,432 3.598,433 2.426,434 1.788,435 1.166,436 34616,437 84991,438 1.91,439 53.2,440 32,441 5,444 6,445 6,446 9,447 1.871,448 1.709,449 3.518,450 -0.761,451 148.819,452 1.365,453 2.852,454 4.591,455 5.598,456 5.855,457 5.892,458 3.083,459 5.594,460 5.63,461 3.766,462 4801.25,463 10.124,464 88571.6,465 737.732,466 1.841,467 5.534,468 0.278,469 0.008,470 0.103,471 0.073,472 0.051,473 0.035,474 0.027,475 0.019,476 0.015,477 0.011,478 0.618,479 0.17,480 0.5,481 2.228,482 296.259,483 -0.008,484 -0.128,485 0.058,486 -0.108,487 -0.045,488 -0.023,489 0.236,490 -0.043,491 0.237,492 -0.021,493 0.169,494 0.091,495 -0.003,496 0.056,497 0.063,498 0.062,499 -0.042,500 0.076,501 -0.062,502 -0.01,503 0.056,504 0.004,505 -0.077,506 0.05,507 0.014,508 0.016,509 -0.005,510 0.013,511 -0.034,512 0.001,513 -0.034,514 0.008,515 -0.007,516 0.009,517 -0.036,518 0.007,519 0.071,520 -0.081,521 -0.084,522 -0.094,523 0.048,524 -0.121,525 -0.022,526 0.005,527 0.003,528 0.007,529 0.005,530 0.01,531 3.137,532 7.097,533 0.314,534 68.461,535 1.005,536 1.134,537 4.945,538 24.449,539 0.61,540 4.007,541 4.419,542 4.745,543 5.147,544 7.155} {0 CHEMBL1253588,1 1.293,2 1.37,3 12.848,4 5.109,5 26.107,6 166.87,7 6.621,9 4.652,10 4.759,11 4.095,12 4.1,13 5.66,14 4.074,15 5.297,16 5.467,17 4.582,18 4.527,19 6.338,20 4.498,21 5.649,22 5.816,23 4.812,24 4.776,25 6.735,26 4.752,27 5.838,28 6.02,29 4.924,30 4.931,31 6.911,32 4.894,33 5.95,34 6.136,35 4.993,36 5.004,37 7.072,38 4.962,39 6.008,40 6.206,41 4.999,42 5.043,43 7.116,44 4.988,45 6.036,46 6.238,47 4.967,48 5.056,49 7.213,50 4.978,51 6.033,52 6.268,53 4.926,54 5.035,55 7.147,56 4.951,57 0.073,58 1.253,59 23.455,60 10.493,61 21.757,62 13.521,63 0.832,64 2.053,65 47.125,66 17.19,67 96.894,68 23.225,69 1.643,70 2.695,71 69.185,72 22.218,73 163.101,74 29.852,75 1.693,76 3.208,77 83.375,78 26.536,79 214.902,80 36.112,81 2.391,82 3.489,83 94.366,84 28.854,85 255.668,86 39.471,87 2.353,88 3.671,89 99.618,90 30.52,91 282.062,92 42.227,93 2.974,94 3.754,95 103,96 31.468,97 343.165,98 43.929,99 2.063,100 3.723,101 101.245,102 31.446,103 298.753,104 44.789,105 237,106 76,107 0.203,108 0.444,109 0.699,110 0.845,111 0.877,112 0.877,113 3.854,114 1.026,115 -5.45,116 -5.33,117 -4.98,118 35.7,119 9,120 9,121 1,124 1,125 1,126 3,129 4,130 14,131 5,132 18,134 14,135 3,136 18,137 3,139 3,140 8,141 3,142 24,143 1,145 2,146 16,147 7,148 24,149 1,151 4,152 18,153 5,154 19,155 2,158 27,159 12,160 20,161 1,163 1,164 17,165 3,166 25,167 2,168 3,169 21,170 7,171 25,173 4,174 21,175 4818,176 29.497,177 29.497,178 29.497,179 29.497,180 29.497,181 28.192,182 32.645,183 16.898,184 29.961,185 23.968,186 23.968,187 23.968,188 23.968,189 23.968,190 22.037,191 40.111,192 7.806,193 24.767,194 5.245,195 3.621,196 1.902,197 0.921,198 0.702,199 0.702,200 4.531,201 1227,202 6.325,204 159.831,205 104.765,206 104.812,208 151.92,209 314.646,210 178.785,211 196.986,212 1.7,213 96.139,214 0.25,215 0.5,216 0.5,217 0.8,218 0.33,219 0.5,220 0.55,221 103,222 591,223 5.076,224 4.508,225 8.82,226 5.003,227 4.046,228 4.168,229 2.524,230 18.107,231 3.859,232 4.666,233 4,234 7.735,235 4.553,236 3.588,237 3.845,238 2.443,239 14.438,240 3.457,241 4.205,242 3.771,243 6.967,244 4.119,245 3.136,246 3.41,247 11.398,248 3.088,249 4.109,250 3.681,251 6.759,252 3.979,253 3.022,254 3.289,255 1.739,256 10.871,257 2.88,258 4.026,259 3.674,260 6.687,261 3.674,262 2.69,263 3.108,264 1.409,265 10.222,266 2.645,267 3.776,268 3.599,269 6.089,270 3.616,271 2.651,272 2.89,273 1.056,274 8.425,275 2.531,276 3.676,277 3.359,278 5.836,279 3.385,280 2.419,281 2.812,282 0.91,283 7.726,284 2.319,285 3.534,286 3.232,287 5.493,288 3.237,289 2.235,290 2.67,291 0.611,292 6.573,293 2.215,294 3.293,295 2.825,296 5.182,297 3.122,298 2.164,299 2.322,300 0.286,301 6.022,302 2.054,303 2.91,304 2.54,305 5.162,306 2.806,307 1.821,308 1.893,309 0.286,310 5.402,311 1.791,312 2.891,313 2.27,314 4.942,315 2.688,316 1.7,317 1.877,318 0.132,319 4.957,320 1.668,321 2.787,322 2.145,323 4.861,324 2.564,325 1.626,326 1.781,328 4.422,329 1.495,330 2.786,331 1.855,332 4.08,333 2.367,334 1.413,335 1.73,337 3.505,338 1.331,339 2.321,340 1.828,341 3.993,342 2.23,343 1.232,344 1.282,346 3.001,347 1.226,348 2.276,349 1.46,350 3.788,351 2.145,352 1.17,353 1.259,354 2.327,355 1.125,356 21.167,357 0.46,358 1.768,359 0.038,360 37.25,361 0.81,362 8.5,363 0.185,364 28.75,365 0.625,366 82.489,367 1.793,368 56.233,369 0.574,370 39.489,371 0.858,372 6.163,373 0.134,374 15.327,375 0.333,376 0.291,377 0.094,378 0.283,379 0.761,380 1.453,381 0.884,382 1.421,383 0.674,384 1.213,385 0.737,386 1.186,387 0.741,388 1.153,389 0.524,390 0.975,391 1.277,392 1.064,393 1.013,394 1.038,395 0.93,396 0.974,397 1.292,398 1.096,399 1.034,400 1.07,401 1.173,402 1.002,403 1.319,404 1.038,405 1.076,406 1.02,407 1.245,408 0.995,409 1.257,410 1.043,411 1.054,412 1.027,413 0.997,414 1.124,415 1.048,416 1.1,417 1.05,418 1.114,419 1.067,420 1.02,421 0.971,422 0.905,423 0.956,424 1.059,425 0.911,426 14,427 0.558,428 8.222,429 7.09,430 5.358,431 3.825,432 2.827,433 1.97,434 1.483,435 0.961,436 27321,437 67035,438 1.912,439 53.1,440 27,441 5,443 1,444 4,445 6,446 9,447 1.846,448 1.704,449 3.462,450 -0.393,451 134.24,452 1.37,453 2.994,454 4.713,455 5.693,456 5.913,457 5.913,458 2.978,459 5.393,460 5.481,461 3.718,462 3848.59,463 9.815,464 66762.2,465 648.242,466 1.864,467 5.379,468 0.286,469 0.008,470 0.108,471 0.076,472 0.052,473 0.035,474 0.026,475 0.02,476 0.015,477 0.011,478 0.637,479 0.17,480 0.5,481 2.15,482 260.395,483 -0.023,484 -0.099,485 0.052,486 -0.081,487 -0.07,488 -0.008,489 0.21,490 -0.029,491 0.241,492 -0.006,493 0.145,494 0.107,495 0.007,496 0.026,497 0.039,498 0.03,499 -0.005,500 0.04,501 -0.064,502 -0.029,503 0.006,504 -0.021,505 -0.068,506 0.005,507 -0.015,508 0.003,509 -0.02,510 0.001,511 -0.048,512 -0.009,513 -0.023,514 -0.017,515 -0.012,516 -0.016,517 -0.064,518 -0.012,519 0.091,520 -0.029,521 -0.063,522 -0.045,523 0.07,524 -0.084,525 0.016,526 0.016,527 0.096,528 0.029,529 0.087,530 0.074,531 3.31,532 6.621,533 0.348,534 58.108,535 1.006,536 1.134,537 4.225,538 17.85,539 0.61,540 3.912,541 4.344,542 4.673,543 5.05,544 7.721} {0 CHEMBL1253589,1 1.205,2 1.374,3 14.038,4 7.379,5 54.448,6 191.422,7 6.628,9 4.779,10 4.888,11 4.21,12 4.223,13 5.817,14 4.194,15 5.408,16 5.585,17 4.643,18 4.628,19 6.471,20 4.583,21 5.747,22 5.932,23 4.886,24 4.849,25 6.833,26 4.819,27 5.917,28 6.089,29 5.046,30 4.984,31 7.07,32 4.971,33 6.036,34 6.2,35 5.167,36 5.092,37 7.292,38 5.083,39 6.108,40 6.275,41 5.25,42 5.212,43 7.314,44 5.184,45 6.266,46 6.456,47 5.259,48 5.302,49 7.493,50 5.245,51 6.318,52 6.538,53 5.246,54 5.323,55 7.504,56 5.251,57 0.089,58 1.427,59 26.605,60 11.961,61 25.001,62 15.451,63 0.974,64 2.29,65 52.537,66 19.297,67 122.826,68 26.319,69 1.687,70 2.934,71 76.048,72 24.309,73 194.858,74 33.263,75 2.052,76 3.379,77 91.169,78 27.615,79 261.913,80 37.396,81 3.185,82 3.743,83 104.311,84 30.485,85 405.525,86 40.975,87 2.667,88 4.226,89 109.631,90 34.879,91 336.395,92 47.311,93 3.608,94 4.742,95 129.765,96 39.421,97 468.346,98 54.526,99 3.152,100 4.923,101 135.741,102 41.285,103 482.245,104 58.361,105 361,106 80,107 0.198,108 0.412,109 0.659,110 0.789,111 0.838,112 0.858,113 3.992,114 1.052,115 -5.96,116 -5.82,117 -5.41,118 35.4,119 9,120 13,121 1,125 1,126 3,129 6,130 18,131 6,132 18,134 15,135 3,136 22,137 3,139 3,140 8,141 4,142 30,143 1,145 2,146 14,147 9,148 22,149 3,151 4,152 20,153 9,154 29,155 2,157 2,158 29,159 13,160 30,161 1,163 3,164 24,165 7,166 35,167 2,168 3,169 31,170 10,171 33,173 4,174 29,175 6963,176 34.48,177 34.48,178 34.48,179 34.48,180 34.48,181 32.865,182 35.748,183 20.443,184 35.028,185 26.843,186 26.843,187 26.843,188 26.843,189 26.843,190 24.334,191 39.741,192 9.302,193 27.734,194 5.446,195 3.957,196 2.246,197 1.346,198 1.005,199 0.861,200 4.661,201 1494,202 7,204 227.197,206 152.06,209 450.147,212 1.895,213 121.934,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,220 0.46,221 119,222 744,223 5.056,224 4.486,225 8.811,226 4.978,227 4.022,228 4.157,229 2.568,230 18.052,231 3.833,232 4.66,233 4.002,234 7.734,235 4.547,236 3.584,237 3.837,238 2.443,239 14.433,240 3.449,241 4.19,242 3.77,243 6.931,244 3.996,245 3.045,246 3.41,247 11.141,248 2.889,249 4.04,250 3.722,251 6.76,252 3.704,253 2.754,254 3.281,255 2.443,256 10.437,257 2.648,258 3.866,259 3.68,260 6.101,261 3.663,262 2.676,263 2.983,264 2.394,265 8.484,266 2.579,267 3.704,268 3.656,269 5.837,270 3.417,271 2.46,272 2.868,273 1.739,274 7.745,275 2.338,276 3.622,277 3.577,278 5.507,279 3.316,280 2.334,281 2.785,282 1.068,283 6.644,284 2.269,285 3.541,286 3.368,287 5.295,288 3.239,289 2.238,290 2.683,291 0.91,292 6.273,293 2.216,294 3.517,295 3.237,296 5.208,297 3.215,298 2.21,299 2.647,300 0.493,301 6.009,302 2.194,303 3.292,304 2.851,305 5.054,306 3.1,307 2.133,308 2.324,309 0.286,310 5.931,311 2.04,312 2.905,313 2.482,314 4.938,315 2.806,316 1.821,317 1.893,318 0.286,319 5.359,320 1.792,321 2.881,322 2.272,323 4.913,324 2.687,325 1.698,326 1.853,327 0.286,328 4.813,329 1.667,330 2.787,331 2.147,332 4.778,333 2.536,334 1.595,335 1.781,336 0.07,337 4.191,338 1.473,339 2.755,340 1.916,341 4.027,342 2.373,343 1.419,344 1.701,346 3.505,347 1.337,348 2.35,349 1.828,350 3.99,351 2.231,352 1.234,353 1.316,354 3.007,355 1.226,356 24.333,357 0.459,358 1.687,359 0.032,360 43.75,361 0.825,362 11.5,363 0.217,364 32.25,365 0.608,366 97.581,367 1.841,368 65.067,369 0.576,370 52.239,371 0.986,372 7.378,373 0.139,374 17.607,375 0.332,376 0.281,377 0.062,378 0.288,379 0.73,380 1.472,381 0.89,382 1.442,383 0.624,384 1.236,385 0.652,386 1.22,387 0.776,388 1.197,389 0.504,390 1.04,391 1.131,392 1.06,393 0.913,394 1.03,395 0.899,396 0.934,397 1.429,398 1.077,399 1.035,400 1.04,401 1.231,402 0.956,403 1.498,404 0.951,405 1.095,406 0.927,407 1.368,408 0.917,409 1.199,410 1.164,411 1.032,412 1.14,413 1.059,414 1.224,415 1.065,416 1.106,417 1.058,418 1.178,419 1.054,420 1.11,421 1,422 0.973,423 0.986,424 1.047,425 0.952,426 14,427 0.749,428 8.667,429 7.278,430 5.35,431 4.506,432 3.398,433 2.561,434 1.887,435 1.225,436 37792,437 98168,438 1.878,439 53.1,440 37,441 5,443 1,444 8,445 6,446 3,447 1.88,448 1.687,449 3.593,450 -0.4,451 155.284,452 1.374,453 2.863,454 4.574,455 5.474,456 5.815,457 5.959,458 3.189,459 5.652,460 5.685,461 3.83,462 5278.07,463 10.238,464 101567,465 770.68,466 1.794,467 5.594,468 0.255,469 0.007,470 0.108,471 0.073,472 0.046,473 0.035,474 0.024,475 0.019,476 0.014,477 0.01,478 0.59,479 0.17,480 0.5,481 2.347,482 312.467,483 -0.021,484 -0.103,485 0.039,486 -0.088,487 -0.044,488 -0.02,489 0.223,490 -0.058,491 0.19,492 -0.043,493 0.139,494 0.052,495 0.041,496 0.013,497 0.118,498 0.028,499 -0.008,500 0.083,501 -0.08,502 -0.015,503 0.033,504 -0.002,505 -0.084,506 0.037,507 -0.012,508 0.097,509 0.003,510 0.091,511 -0.026,512 0.056,513 0.048,514 -0.069,515 0.014,516 -0.066,517 -0.019,518 -0.038,519 0.032,520 -0.025,521 -0.058,522 -0.035,523 0.024,524 -0.064,525 0.009,526 0.002,527 0.047,528 0.009,529 0.075,530 0.033,531 3.827,532 7.059,533 0.245,534 76.55,535 1.007,536 1.134,537 4.734,538 22.407,539 0.608,540 4.025,541 4.394,542 4.71,543 5.05,544 7.955} {0 CHEMBL1253590,1 1.171,2 1.402,3 13.35,4 2.828,5 7.999,6 139.985,7 6.771,9 4.503,10 4.606,11 3.947,12 3.931,13 5.567,14 3.914,15 5.131,16 5.295,17 4.416,18 4.365,19 6.227,20 4.337,21 5.51,22 5.681,23 4.663,24 4.61,25 6.703,26 4.588,27 5.691,28 5.871,29 4.776,30 4.748,31 6.831,32 4.719,33 5.796,34 5.98,35 4.852,36 4.814,37 7.01,38 4.787,39 5.835,40 6.02,41 4.892,42 4.839,43 7.124,44 4.806,45 5.882,46 6.085,47 4.735,48 4.797,49 7.214,50 4.73,51 5.796,52 6.037,53 4.543,54 4.69,55 7.027,56 4.592,57 0.165,58 1.065,59 19.852,60 8.846,61 34.573,62 11.279,63 0.782,64 1.74,65 39.319,66 14.552,67 106.937,68 19.648,69 1.67,70 2.285,71 59.931,72 18.847,73 224.977,74 25.659,75 1.89,76 2.666,77 72.175,78 21.97,79 250.101,80 30.221,81 2.506,82 2.865,83 81.327,84 23.555,85 318.918,86 32.535,87 2.507,88 2.977,89 84.175,90 24.575,91 342.991,92 34.343,93 3.143,94 2.931,95 90.031,96 24.318,97 459.433,98 34.637,99 2.419,100 2.674,101 82.018,102 22.567,103 373.24,104 33.134,105 200,106 64,107 0.216,108 0.447,109 0.709,110 0.854,111 0.893,112 0.897,113 3.718,114 1.02,115 -4.01,116 -3.96,117 -3.75,118 34.5,119 6,120 9,121 1,126 2,129 4,130 11,131 4,132 12,133 2,134 11,136 11,137 5,138 1,139 6,140 7,141 3,142 20,143 2,145 4,146 12,147 3,148 11,149 5,151 8,152 11,153 6,154 18,155 3,156 1,157 5,158 15,159 5,160 12,161 5,162 1,163 6,164 12,165 4,166 15,167 2,168 4,169 15,170 2,171 10,172 2,173 4,174 11,175 3252,176 25.472,177 25.472,178 25.472,179 25.472,180 25.472,181 24.551,182 29.279,183 14.796,184 25.91,185 20.57,186 20.57,187 20.57,188 20.57,189 20.57,190 18.982,191 35.944,192 6.866,193 21.329,194 4.99,195 3.486,196 1.778,197 0.834,198 0.578,199 0.554,200 4.385,201 1087,202 5.745,204 160.311,206 107.451,209 317.881,212 1.868,213 96.582,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 91,222 534,223 5.035,224 4.447,225 8.752,226 4.958,227 4,228 4.14,229 2.515,230 17.673,231 3.82,232 4.644,233 3.974,234 7.726,235 4.536,236 3.571,237 3.811,238 2.443,239 14.372,240 3.44,241 4.154,242 3.726,243 6.843,244 3.96,245 3.004,246 3.281,247 10.904,248 2.864,249 3.814,250 3.706,251 6.688,252 3.633,253 2.68,254 2.94,255 2.443,256 9.881,257 2.537,258 3.702,259 3.597,260 6.015,261 3.415,262 2.459,263 2.866,264 1.066,265 8.099,266 2.337,267 3.566,268 3.373,269 5.486,270 3.288,271 2.302,272 2.692,273 1.023,274 6.54,275 2.248,276 3.424,277 3.228,278 5.263,279 3.091,280 2.125,281 2.554,282 0.38,283 6.114,284 2.034,285 3.253,286 2.841,287 5.135,288 3.054,289 2.057,290 2.272,291 0.286,292 5.579,293 2.015,294 2.891,295 2.45,296 4.923,297 2.801,298 1.814,299 1.883,300 0.286,301 4.968,302 1.788,303 2.789,304 2.266,305 4.84,306 2.679,307 1.69,308 1.782,309 0.286,310 4.712,311 1.66,312 2.783,313 1.882,314 4.53,315 2.515,316 1.572,317 1.757,319 3.926,320 1.454,321 2.341,322 1.828,323 3.926,324 2.233,325 1.291,326 1.324,328 3.501,329 1.226,330 2.276,331 1.524,332 3.773,333 2.226,334 1.229,335 1.258,337 2.33,338 1.198,339 2.098,340 1.382,341 3.409,342 1.968,343 0.966,344 1.032,346 1.716,347 0.958,348 1.722,349 1.353,350 3.274,351 1.538,352 0.556,353 0.591,354 1.503,355 0.541,356 18.167,357 0.454,358 1.522,359 0.038,360 31.75,361 0.794,362 7,363 0.175,364 24.75,365 0.619,366 65.92,367 1.648,368 49.633,369 0.591,370 33.845,371 0.846,372 5.257,373 0.131,374 13.393,375 0.335,376 0.294,377 0.083,378 0.303,379 0.805,380 1.425,381 0.888,382 1.395,383 0.743,384 1.195,385 0.678,386 1.248,387 0.759,388 1.222,389 0.564,390 1.04,391 1.107,392 1.08,393 0.965,394 1.058,395 0.918,396 0.984,397 1.192,398 1.11,399 1.02,400 1.087,401 1.057,402 1.017,403 1.252,404 0.999,405 1.037,406 0.98,407 1.111,408 0.954,409 1.108,410 1.152,411 1.008,412 1.132,413 1.055,414 1.256,415 1.002,416 1.17,417 1.006,418 1.314,419 1.057,420 1.072,421 0.911,422 1.007,423 0.912,424 1.085,425 0.938,426 11.5,427 0.287,428 7.111,429 6.278,430 4.345,431 3.574,432 2.544,433 1.363,434 0.825,435 0.44,436 18885,437 51470,438 1.88,439 52.4,440 21,441 4,443 3,444 7,445 6,446 3,447 1.81,448 1.672,449 3.478,450 0.781,451 117.804,452 1.402,453 2.906,454 4.614,455 5.559,456 5.815,457 5.838,458 3.131,459 5.072,460 5.275,461 3.712,462 2895.06,463 9.385,464 45667.8,465 536.955,466 1.846,467 5.174,468 0.274,469 0.008,470 0.111,471 0.079,472 0.05,473 0.038,474 0.027,475 0.018,476 0.013,477 0.01,478 0.628,479 0.33,480 0.63,481 2.185,482 218.523,483 -0.063,484 -0.038,485 0.021,486 -0.026,487 -0.086,488 0.014,489 0.161,490 -0.051,491 0.184,492 -0.032,493 0.105,494 0.067,495 0.024,496 0.014,497 0.05,498 0.019,499 0.022,500 0.039,501 -0.046,502 -0.042,504 -0.035,505 -0.072,506 -0.009,507 -0.023,508 0.034,509 0.004,510 0.035,511 -0.032,512 0.027,513 0.066,514 -0.111,515 0.019,516 -0.107,517 0.017,518 -0.063,519 -0.005,520 -0.03,521 -0.123,522 -0.048,523 0.019,524 -0.108,525 -0.012,526 0.024,527 0.001,528 0.023,529 0.053,530 0.016,531 3.771,532 6.102,533 0.325,534 49.51,535 1.012,536 1.136,537 2.781,538 7.733,539 0.604,540 3.761,541 4.174,542 4.5,543 4.844,544 7.155} {0 CHEMBL1253591,1 1.152,2 1.406,3 13.458,4 4.872,5 23.732,6 169.309,7 7.009,8 0.118,9 4.638,10 4.736,11 4.123,12 4.104,13 5.721,14 4.088,15 5.253,16 5.408,17 4.574,18 4.524,19 6.377,20 4.497,21 5.616,22 5.784,23 4.8,24 4.748,25 6.794,26 4.727,27 5.789,28 5.963,29 4.919,30 4.867,31 6.943,32 4.849,33 5.891,34 6.061,35 5.017,36 4.951,37 7.1,38 4.937,39 5.955,40 6.128,41 5.095,42 5.029,43 7.21,44 5.008,45 6.048,46 6.229,47 5.062,48 5.068,49 7.365,50 5.022,51 6.044,52 6.26,53 4.989,54 5.052,55 7.294,56 4.987,57 0.15,58 1.226,59 21.511,60 10.209,61 32.39,62 12.624,63 0.889,64 2.018,65 43.096,66 16.894,67 115.433,68 22.038,69 1.698,70 2.646,71 65.14,72 21.864,73 226.647,74 28.54,75 2.006,76 3.048,77 78.512,78 25.039,79 263.545,80 32.71,81 2.715,82 3.314,83 88.084,84 27.134,85 323.555,86 35.287,87 2.599,88 3.602,89 92.717,90 29.697,91 342.358,92 39.079,93 3.51,94 3.823,95 103.964,96 31.61,97 471.509,98 41.947,99 2.735,100 3.825,101 103.396,102 32.049,103 422.672,104 43.856,105 200,106 76,107 0.208,108 0.485,109 0.72,110 0.85,111 0.888,112 0.891,113 3.895,114 0.99,115 -5.36,116 -5.24,117 -4.9,118 37.5,119 6,120 9,121 1,126 2,127 5,128 1,129 5,130 17,131 5,132 15,133 1,134 17,135 1,136 18,137 4,138 1,139 3,140 10,141 3,142 25,143 2,145 4,146 13,147 7,148 20,149 2,151 5,152 16,153 6,154 21,155 4,157 4,158 23,159 11,160 23,161 3,163 3,164 22,165 4,166 24,167 3,168 4,169 25,170 6,171 24,172 2,173 5,174 22,175 5444,176 31.11,177 31.11,178 31.11,179 31.11,180 31.11,181 29.346,182 31.058,183 18.296,184 31.606,185 25.051,186 25.051,187 25.051,188 25.051,189 25.051,190 22.229,191 37.301,192 8.56,193 25.879,194 5.179,195 3.31,196 1.718,197 0.842,198 0.589,199 0.568,200 4.574,201 1334,202 6.124,204 198.478,205 145.986,206 133.997,209 395.153,212 1.75,213 109.49,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 108,222 646,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.141,229 2.515,230 17.674,231 3.821,232 4.651,233 3.988,234 7.73,235 4.541,236 3.577,237 3.823,238 2.443,239 14.401,240 3.443,241 4.202,242 3.752,243 6.856,244 3.997,245 3.045,246 3.665,247 11.088,248 2.892,249 4.101,250 3.709,251 6.719,252 3.755,253 2.761,254 3.284,255 2.443,256 9.943,257 2.734,258 3.814,259 3.674,260 6.125,261 3.632,262 2.679,263 2.94,264 1.739,265 8.717,266 2.537,267 3.703,268 3.569,269 5.964,270 3.416,271 2.459,272 2.867,273 1.066,274 8.153,275 2.337,276 3.568,277 3.366,278 5.506,279 3.291,280 2.307,281 2.698,282 0.91,283 6.648,284 2.25,285 3.424,286 3.22,287 5.281,288 3.118,289 2.153,290 2.573,291 0.38,292 6.208,293 2.056,294 3.365,295 2.847,296 5.15,297 3.059,298 2.061,299 2.553,300 0.286,301 5.614,302 2.024,303 3.173,304 2.458,305 4.937,306 2.813,307 1.828,308 2.254,309 0.286,310 5.008,311 1.796,312 2.891,313 2.27,314 4.843,315 2.754,316 1.764,317 1.884,318 0.286,319 4.794,320 1.737,321 2.796,322 2.188,323 4.545,324 2.676,325 1.687,326 1.784,328 4.22,329 1.657,330 2.786,331 1.912,332 4.272,333 2.515,334 1.567,335 1.775,337 3.786,338 1.455,339 2.579,340 1.828,341 3.927,342 2.264,343 1.321,344 1.552,346 3.501,347 1.236,348 2.5,349 1.539,350 3.774,351 2.229,352 1.229,353 1.5,354 2.557,355 1.221,356 22,357 0.458,358 1.642,359 0.034,360 44.25,361 0.922,362 14.5,363 0.302,364 29.75,365 0.62,366 77.159,367 1.607,368 57.2,369 0.596,370 50.034,371 1.042,372 7.886,373 0.164,374 14.73,375 0.307,376 0.242,377 0.068,378 0.295,379 0.761,380 1.345,381 0.838,382 1.317,383 0.676,384 1.13,385 0.674,386 1.194,387 0.764,388 1.173,389 0.535,390 1.018,391 1.113,392 1.065,393 0.95,394 1.043,395 0.898,396 0.967,397 1.283,398 1.064,399 1.016,400 1.037,401 1.104,402 0.97,403 1.338,404 0.963,405 1.043,406 0.943,407 1.193,408 0.921,409 1.153,410 1.098,411 0.986,412 1.075,413 1.001,414 1.239,415 1.008,416 1.13,417 1.007,418 1.271,419 1.035,420 1.099,421 0.95,422 0.976,423 0.941,424 1.065,425 0.929,426 12.5,427 0.587,428 7.778,429 6.59,430 4.741,431 4.054,432 3.043,433 1.989,434 1.391,435 0.823,436 31560,437 86367,438 1.932,439 50,440 21,441 9,443 2,444 7,445 6,446 3,447 1.856,448 1.74,449 3.544,450 0.106,451 134.941,452 1.406,453 3.275,454 4.867,455 5.743,456 5.996,457 6.017,458 3.081,459 5.335,460 5.542,461 3.79,462 4275.68,463 9.939,464 77144.2,465 632.156,466 1.8,467 5.459,468 0.245,469 0.008,470 0.102,471 0.072,472 0.046,473 0.036,474 0.025,475 0.018,476 0.013,477 0.009,478 0.575,479 0.17,480 0.63,481 1.974,482 275.991,483 -0.044,484 -0.053,485 0.034,486 -0.04,487 -0.067,488 0.009,489 0.186,490 -0.05,491 0.169,492 -0.036,493 0.123,494 0.047,495 0.025,496 -0.006,497 0.053,498 0.001,499 0.021,500 0.03,501 -0.063,502 -0.033,503 0.009,504 -0.023,505 -0.073,506 0.006,507 -0.027,508 0.054,509 0.001,510 0.053,511 -0.064,512 0.037,513 0.048,514 -0.064,515 0.034,516 -0.058,518 -0.022,519 0.035,520 -0.007,521 -0.09,522 -0.024,523 0.016,524 -0.079,525 -0.011,526 0.027,527 0.035,528 0.032,529 0.067,530 0.043,531 3.836,532 6.441,533 0.396,534 64.517,535 1.012,536 1.13,537 4.128,538 17.04,539 0.622,540 3.951,541 4.344,542 4.663,543 5.004,544 9.097} {0 CHEMBL1253592,1 1.228,2 1.397,3 13.51,4 5.358,5 28.706,6 174.35,7 6.938,8 0.115,9 4.666,10 4.766,11 4.142,12 4.133,13 5.741,14 4.114,15 5.282,16 5.441,17 4.596,18 4.554,19 6.394,20 4.524,21 5.637,22 5.803,23 4.82,24 4.783,25 6.811,26 4.757,27 5.823,28 6.001,29 4.937,30 4.902,31 6.96,32 4.877,33 5.914,34 6.086,35 5.037,36 4.976,37 7.12,38 4.959,39 5.982,40 6.156,41 5.105,42 5.043,43 7.236,44 5.021,45 6.055,46 6.235,47 5.075,48 5.084,49 7.369,50 5.038,51 6.065,52 6.28,53 5.019,54 5.084,55 7.307,56 5.019,57 0.136,58 1.265,59 22.409,60 10.55,61 31.36,62 13.146,63 0.878,64 2.08,65 44.711,66 17.446,67 114.648,68 22.904,69 1.648,70 2.727,71 66.551,72 22.562,73 222.453,74 29.539,75 1.973,76 3.159,77 81.412,78 26.036,79 260.341,80 34.34,81 2.63,82 3.402,83 90.212,84 27.896,85 315.371,86 36.561,87 2.679,88 3.66,89 96.009,90 30.121,91 353.641,92 39.765,93 3.441,94 3.867,95 104.748,96 31.968,97 465.127,98 42.515,99 2.653,100 3.927,101 105.206,102 32.917,103 416.659,104 45.122,105 227,106 78,107 0.206,108 0.479,109 0.727,110 0.865,111 0.896,112 0.899,113 3.915,114 0.995,115 -5.54,116 -5.41,117 -5.05,118 37.4,119 7,120 9,121 1,126 2,127 4,128 2,129 5,130 18,131 5,132 15,133 1,134 19,135 1,136 18,137 4,138 1,139 3,140 12,141 3,142 25,143 2,145 4,146 14,147 7,148 22,149 2,151 5,152 16,153 6,154 21,155 4,157 4,158 23,159 11,160 23,161 3,163 3,164 23,165 4,166 25,167 3,168 4,169 28,170 6,171 24,172 2,173 5,174 22,175 5758,176 31.558,177 31.558,178 31.558,179 31.558,180 31.558,181 29.769,182 33.483,183 18.419,184 32.054,185 25.534,186 25.534,187 25.534,188 25.534,189 25.534,190 22.64,191 38.771,192 8.616,193 26.362,194 5.232,195 3.372,196 1.693,197 0.755,198 0.538,199 0.518,200 4.593,201 1365,202 6.164,204 203.614,205 149.853,206 137.614,209 405.583,212 1.765,213 110.418,214 0.25,215 0.5,216 0.5,217 0.8,218 0.33,220 0.48,221 110,222 662,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.141,229 2.515,230 17.674,231 3.821,232 4.651,233 3.988,234 7.73,235 4.541,236 3.577,237 3.832,238 2.443,239 14.401,240 3.443,241 4.229,242 3.753,243 6.856,244 4,245 3.047,246 3.772,247 11.088,248 2.897,249 4.137,250 3.709,251 6.719,252 3.806,253 2.811,254 3.286,255 2.443,256 9.943,257 2.788,258 3.815,259 3.675,260 6.135,261 3.633,262 2.679,263 2.945,264 1.739,265 8.819,266 2.538,267 3.705,268 3.57,269 5.989,270 3.419,271 2.463,272 2.921,273 1.066,274 8.212,275 2.339,276 3.612,277 3.366,278 5.508,279 3.301,280 2.321,281 2.862,282 0.91,283 6.672,284 2.257,285 3.557,286 3.221,287 5.283,288 3.225,289 2.235,290 2.691,291 0.38,292 6.235,293 2.201,294 3.424,295 2.849,296 5.153,297 3.077,298 2.098,299 2.554,300 0.286,301 5.859,302 2.032,303 3.265,304 2.601,305 4.996,306 3.05,307 2.053,308 2.31,309 0.286,310 5.594,311 2.012,312 2.893,313 2.454,314 4.927,315 2.803,316 1.816,317 1.929,318 0.286,319 4.993,320 1.789,321 2.854,322 2.268,323 4.842,324 2.681,325 1.691,326 1.881,328 4.77,329 1.661,330 2.787,331 1.921,332 4.541,333 2.526,334 1.588,335 1.782,337 4.076,338 1.463,339 2.764,340 1.829,341 4.088,342 2.381,343 1.411,344 1.759,346 3.504,347 1.358,348 2.56,349 1.796,350 3.923,351 2.23,352 1.254,353 1.544,354 3.283,355 1.226,356 22.5,357 0.459,358 1.748,359 0.036,360 44.75,361 0.913,362 14.5,363 0.296,364 30.25,365 0.617,366 80.667,367 1.646,368 58.5,369 0.591,370 50.85,371 1.038,372 7.927,373 0.162,374 15.083,375 0.308,376 0.259,377 0.067,378 0.311,379 0.759,380 1.349,381 0.849,382 1.322,383 0.679,384 1.139,385 0.67,386 1.17,387 0.752,388 1.147,389 0.529,390 0.996,391 1.117,392 1.091,393 0.969,394 1.069,395 0.906,396 0.995,397 1.268,398 1.059,399 1.008,400 1.033,401 1.096,402 0.967,403 1.33,404 0.995,405 1.037,406 0.972,407 1.185,408 0.938,409 1.234,410 1.067,411 1.01,412 1.044,413 0.982,414 1.261,415 1.013,416 1.135,417 1.01,418 1.295,419 1.037,420 1.099,421 0.956,422 0.969,423 0.946,424 1.066,425 0.928,426 13.5,427 0.629,428 8,429 6.778,430 5.012,431 4.054,432 3.043,433 2.051,434 1.423,435 0.943,436 33325,437 89296,438 1.922,439 50.5,440 24,441 8,443 2,444 7,445 6,446 3,447 1.86,448 1.724,449 3.558,450 0.096,451 138.344,452 1.397,453 3.257,454 4.936,455 5.874,456 6.091,457 6.111,458 3.088,459 5.191,460 5.573,461 3.81,462 4480.71,463 9.999,464 82190,465 656.306,466 1.81,467 5.483,468 0.26,469 0.008,470 0.103,471 0.072,472 0.048,473 0.036,474 0.025,475 0.018,476 0.013,477 0.01,478 0.592,479 0.17,480 0.5,481 1.959,482 283.557,483 -0.041,484 -0.051,485 0.034,486 -0.039,487 -0.069,488 0.009,489 0.191,490 -0.025,491 0.187,492 -0.011,493 0.128,494 0.073,495 0.027,496 -0.019,497 0.037,498 -0.014,499 0.018,500 0.01,501 -0.052,502 -0.027,503 0.018,504 -0.018,505 -0.07,506 0.013,507 -0.013,508 0.027,509 0.01,510 0.028,511 -0.052,512 0.025,513 0.03,514 -0.041,515 0.026,516 -0.036,517 -0.015,518 -0.011,519 0.039,520 -0.005,521 -0.089,522 -0.022,523 0.019,524 -0.078,525 -0.005,526 0.028,527 0.043,528 0.033,529 0.074,530 0.047,531 3.838,532 6.593,533 0.388,534 66.623,535 1.01,536 1.13,537 4.305,538 18.533,539 0.621,540 3.97,541 4.369,542 4.682,543 5.024,544 8.046} {0 CHEMBL1253593,1 1.234,2 1.382,3 16.055,4 6.425,5 41.278,6 198.994,7 7,8 0.203,9 4.762,10 4.862,11 4.252,12 4.261,13 5.837,14 4.237,15 5.367,16 5.522,17 4.691,18 4.682,19 6.47,20 4.644,21 5.727,22 5.896,23 4.895,24 4.902,25 6.873,26 4.865,27 5.888,28 6.067,29 5.007,30 5.012,31 7.008,32 4.974,33 5.998,34 6.178,35 5.096,36 5.075,37 7.179,38 5.044,39 6.041,40 6.22,41 5.144,42 5.116,43 7.268,44 5.082,45 6.106,46 6.294,47 5.113,48 5.135,49 7.395,50 5.083,51 6.111,52 6.324,53 5.052,54 5.128,55 7.346,56 5.061,57 0.108,58 1.393,59 24.19,60 11.673,61 30.573,62 14.434,63 0.823,64 2.32,65 47.797,66 19.538,67 113.339,68 25.285,69 1.659,70 3.063,71 72.136,72 25.481,73 228.608,74 32.8,75 1.78,76 3.527,77 85.453,78 29.301,79 247.19,80 37.974,81 2.596,82 3.81,83 97.492,84 31.448,85 320.618,86 40.571,87 2.537,88 4.002,89 100.967,90 33.124,91 343.275,92 43.025,93 3.334,94 4.168,95 109.81,96 34.57,97 464.73,98 45.254,99 2.65,100 4.204,101 110.297,102 35.168,103 424.373,104 46.945,105 200,106 87,107 0.198,108 0.483,109 0.709,110 0.844,111 0.884,112 0.887,113 4.028,114 0.984,115 -6.07,116 -5.92,117 -5.51,118 39.4,119 6,120 10,121 1,126 2,127 9,128 3,129 5,130 25,131 5,132 15,133 1,134 29,135 1,136 16,137 4,138 1,139 3,140 23,141 3,142 25,143 2,145 4,146 24,147 7,148 22,149 2,151 5,152 24,153 6,154 22,155 4,157 4,158 26,159 11,160 25,161 3,163 3,164 26,165 4,166 26,167 3,168 4,169 27,170 6,171 29,172 2,173 4,174 25,175 8407,176 35.989,177 35.989,178 35.989,179 35.989,180 35.989,181 33.501,182 34.324,183 21.211,184 36.484,185 29.027,186 29.027,187 29.027,188 29.027,189 29.027,190 25.153,191 41.848,192 9.974,193 29.859,194 5.386,195 3.402,196 1.83,197 0.888,198 0.61,199 0.592,200 4.716,201 1854,202 6.285,204 241.183,205 372.784,206 163.728,209 481.11,212 2.136,213 112.434,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,220 0.46,221 122,222 883,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.141,229 2.515,230 17.674,231 3.821,232 4.65,233 3.99,234 7.73,235 4.54,236 3.576,237 3.891,238 2.502,239 14.401,240 3.443,241 4.248,242 3.773,243 6.855,244 3.988,245 3.037,246 3.818,247 11.082,248 2.886,249 4.171,250 3.711,251 6.717,252 3.873,253 2.873,254 3.341,255 2.443,256 9.938,257 2.868,258 3.88,259 3.692,260 6.143,261 3.635,262 2.681,263 3.284,264 2.443,265 9.057,266 2.547,267 3.814,268 3.579,269 6.08,270 3.552,271 2.563,272 2.941,273 1.066,274 8.383,275 2.526,276 3.704,277 3.368,278 5.539,279 3.416,280 2.457,281 2.874,282 1.061,283 7.35,284 2.338,285 3.584,286 3.223,287 5.45,288 3.296,289 2.314,290 2.807,291 0.38,292 6.682,293 2.253,294 3.526,295 2.886,296 5.283,297 3.173,298 2.198,299 2.687,300 0.341,301 6.243,302 2.119,303 3.424,304 2.842,305 5.155,306 3.062,307 2.067,308 2.554,309 0.286,310 5.658,311 2.027,312 3.265,313 2.531,314 4.949,315 2.973,316 1.982,317 2.5,318 0.286,319 5.345,320 1.946,321 3.159,322 2.451,323 4.848,324 2.803,325 1.815,326 2.22,327 0.286,328 4.956,329 1.791,330 2.891,331 2.268,332 4.761,333 2.746,334 1.752,335 1.883,337 4.715,338 1.735,339 2.789,340 1.915,341 4.53,342 2.676,343 1.687,344 1.782,346 4.406,347 1.657,348 2.783,349 1.839,350 4.413,351 2.512,352 1.563,353 1.757,354 3.933,355 1.452,356 25.5,357 0.464,358 1.778,359 0.032,360 54.25,361 0.986,362 20.5,363 0.373,364 33.75,365 0.614,366 87.635,367 1.593,368 63.9,369 0.586,370 60.972,371 1.109,372 9.85,373 0.179,374 16.215,375 0.295,376 0.209,377 0.059,378 0.294,379 0.75,380 1.268,381 0.84,382 1.244,383 0.673,384 1.09,385 0.672,386 1.158,387 0.787,388 1.14,389 0.542,390 1.012,391 1.156,392 1.027,393 0.994,394 1.012,395 0.952,396 0.973,397 1.223,398 1.078,399 1.009,400 1.056,401 1.054,402 0.995,403 1.351,404 0.965,405 1.041,406 0.946,407 1.21,408 0.926,409 1.243,410 1.077,411 1.023,412 1.056,413 1,414 1.29,415 0.986,416 1.11,417 0.981,418 1.344,419 1.001,420 1.244,421 0.95,422 1.033,423 0.939,424 1.19,425 0.938,426 14,427 0.723,428 8.222,429 6.965,430 5.003,431 4.158,432 3.288,433 1.963,434 1.546,435 0.812,436 51678,437 133272,438 1.969,439 49.5,440 21,441 13,443 2,444 9,445 6,446 3,447 1.883,448 1.789,449 3.825,450 0.045,451 150.619,452 1.382,453 3.366,454 4.938,455 5.88,456 6.158,457 6.176,458 3.31,459 5.418,460 5.738,461 4.096,462 6082.07,463 10.309,464 124695,465 737.732,466 1.754,467 5.668,468 0.237,469 0.008,470 0.095,471 0.068,472 0.044,473 0.034,474 0.026,475 0.016,476 0.014,477 0.008,478 0.55,479 0.17,480 0.38,481 1.823,482 333.116,483 -0.036,484 -0.029,485 0.037,486 -0.019,487 -0.066,488 0.019,489 0.19,490 -0.037,491 0.147,492 -0.026,493 0.117,494 0.039,495 0.019,496 0.021,497 0.013,498 0.02,500 0.016,501 -0.024,502 -0.05,503 0.007,504 -0.043,505 -0.05,506 -0.016,507 -0.001,508 0.037,509 0.008,510 0.036,511 -0.049,512 0.026,513 0.052,514 -0.068,515 0.014,516 -0.065,517 -0.002,518 -0.039,519 0.066,520 -0.002,521 -0.057,522 -0.015,523 0.036,524 -0.056,525 -0.027,526 0.02,527 0.003,528 0.021,529 0.059,530 0.019,531 3.848,532 6.763,533 0.455,534 88.849,535 1.007,536 1.126,537 4.844,538 23.464,539 0.633,540 4.094,541 4.477,542 4.787,543 5.124,544 7.745} {0 CHEMBL1253594,1 1.23,2 1.389,3 13.796,4 6.39,5 40.832,6 194.445,7 7.065,8 0.207,9 4.738,10 4.835,11 4.235,12 4.236,13 5.822,14 4.215,15 5.341,16 5.492,17 4.679,18 4.657,19 6.457,20 4.624,21 5.7,22 5.868,23 4.901,24 4.88,25 6.858,26 4.851,27 5.869,28 6.04,29 5.027,30 4.998,31 7.015,32 4.973,33 5.983,34 6.152,35 5.128,36 5.082,37 7.192,38 5.062,39 6.051,40 6.224,41 5.189,42 5.143,43 7.3,44 5.116,45 6.124,46 6.305,47 5.154,48 5.169,49 7.426,50 5.123,51 6.12,52 6.33,53 5.104,54 5.175,55 7.35,56 5.111,57 0.12,58 1.354,59 23.285,60 11.326,61 31.444,62 13.903,63 0.839,64 2.255,65 46.197,66 18.96,67 113.661,68 24.378,69 1.621,70 2.987,71 69.78,72 24.822,73 223.242,74 31.786,75 1.857,76 3.451,77 83.597,78 28.51,79 253.748,80 36.377,81 2.616,82 3.781,83 95.233,84 31.081,85 322.087,86 39.429,87 2.589,88 4.071,89 101.274,90 33.626,91 352.981,92 43.199,93 3.475,94 4.268,95 111.305,96 35.309,97 479.4,98 45.617,99 2.637,100 4.322,101 110.334,102 36.243,103 421.896,104 48.156,105 200,106 86,107 0.2,108 0.486,109 0.706,110 0.835,111 0.886,112 0.897,113 4.01,114 0.978,115 -6.18,116 -6.02,117 -5.59,118 39.6,119 6,120 9,121 1,126 2,127 9,128 3,129 5,130 24,131 5,132 15,133 1,134 27,135 1,136 18,137 4,138 1,139 3,140 21,141 3,142 27,143 2,145 4,146 23,147 7,148 24,149 2,151 5,152 24,153 6,154 25,155 4,157 4,158 28,159 11,160 26,161 3,163 3,164 28,165 4,166 26,167 3,168 4,169 33,170 6,171 29,172 2,173 5,174 32,175 7448,176 35.386,177 35.386,178 35.386,179 35.386,180 35.386,181 32.934,182 31.058,183 20.855,184 35.882,185 28.522,186 28.522,187 28.522,188 28.522,189 28.522,190 24.694,191 37.301,192 9.765,193 29.35,194 5.339,195 3.362,196 1.837,197 0.94,198 0.59,199 0.514,200 4.698,201 1561,202 6.205,204 224.011,205 316.151,206 152.327,209 447.479,212 1.856,213 114.286,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,220 0.46,221 120,222 745,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.143,229 2.515,230 17.674,231 3.821,232 4.652,233 3.988,234 7.73,235 4.541,236 3.577,237 4.102,238 2.443,239 14.401,240 3.443,241 4.447,242 3.759,243 6.857,244 4.103,245 3.115,246 3.816,247 11.106,248 3.086,249 4.166,250 3.71,251 6.726,252 3.968,253 3.006,254 3.321,255 2.443,256 10.664,257 2.874,258 3.832,259 3.684,260 6.648,261 3.634,262 2.68,263 3.271,264 1.739,265 9.933,266 2.539,267 3.81,268 3.576,269 6.079,270 3.457,271 2.487,272 2.94,273 1.066,274 8.38,275 2.421,276 3.701,277 3.368,278 5.669,279 3.403,280 2.427,281 2.868,282 0.91,283 7.395,284 2.335,285 3.568,286 3.224,287 5.499,288 3.286,289 2.298,290 2.703,291 0.38,292 6.622,293 2.248,294 3.424,295 2.895,296 5.28,297 3.111,298 2.142,299 2.628,300 0.286,301 6.201,302 2.053,303 3.39,304 2.809,305 5.15,306 3.058,307 2.061,308 2.554,309 0.286,310 5.614,311 2.024,312 3.199,313 2.455,314 4.938,315 2.837,316 1.848,317 2.261,318 0.286,319 5.018,320 1.818,321 2.972,322 2.268,323 4.843,324 2.789,325 1.799,326 2.184,328 4.82,329 1.778,330 2.891,331 2.096,332 4.587,333 2.678,334 1.689,335 1.884,337 4.495,338 1.659,339 2.796,340 1.913,341 4.513,342 2.519,343 1.572,344 1.783,346 3.96,347 1.505,348 2.786,349 1.828,350 3.939,351 2.502,352 1.504,353 1.774,354 3.502,355 1.455,356 25,357 0.463,358 1.745,359 0.032,360 53.75,361 0.995,362 20.5,363 0.38,364 33.25,365 0.616,366 86.06,367 1.594,368 62.6,369 0.591,370 62.139,371 1.151,372 9.775,373 0.181,374 15.825,375 0.293,376 0.213,377 0.06,378 0.3,379 0.751,380 1.262,381 0.83,382 1.238,383 0.674,384 1.081,385 0.675,386 1.149,387 0.776,388 1.13,389 0.541,390 1,391 1.112,392 1.026,393 0.943,394 1.006,395 0.905,396 0.946,397 1.279,398 1.055,399 1.003,400 1.03,401 1.105,402 0.964,403 1.369,404 0.973,405 1.043,406 0.952,407 1.224,408 0.926,409 1.235,410 1.078,411 1.01,412 1.055,413 0.991,414 1.316,415 0.98,416 1.131,417 0.976,418 1.347,419 1.005,420 1.154,421 0.932,422 0.986,423 0.923,424 1.109,425 0.916,426 13,427 0.846,428 8.444,429 7.215,430 5.043,431 4.221,432 3.204,433 2.132,434 1.606,435 1.052,436 45253,437 119011,438 1.969,439 49.1,440 21,441 13,443 2,444 7,445 6,446 3,447 1.882,448 1.785,449 3.648,450 0.053,451 147.24,452 1.389,453 3.366,454 4.891,455 5.788,456 6.138,457 6.213,458 3.147,459 5.533,460 5.716,461 3.903,462 5585.35,463 10.281,464 110181,465 713.16,466 1.764,467 5.64,468 0.224,469 0.008,470 0.098,471 0.069,472 0.043,473 0.033,474 0.024,475 0.017,476 0.013,477 0.009,478 0.54,479 0.17,480 0.38,481 1.843,482 321.679,483 -0.038,484 -0.03,485 0.037,486 -0.019,487 -0.068,488 0.019,489 0.188,490 -0.031,491 0.154,492 -0.02,493 0.119,494 0.046,495 0.037,496 0.022,497 0.057,498 0.026,499 0.02,500 0.043,501 -0.042,502 -0.027,503 0.017,504 -0.019,505 -0.063,506 0.008,507 -0.014,508 0.04,509 0.002,510 0.038,511 -0.055,512 0.026,513 0.043,514 -0.063,515 0.021,516 -0.058,517 -0.005,518 -0.029,519 0.038,520 0.01,521 -0.08,522 -0.006,523 0.016,524 -0.06,525 -0.013,526 0.049,527 0.033,528 0.051,529 0.062,530 0.053,531 3.859,532 7.235,533 0.463,534 76.106,535 1.009,536 1.126,537 4.945,538 24.456,539 0.634,540 4.078,541 4.466,542 4.796,543 5.142,544 8.523} {0 CHEMBL1253595,1 1.163,2 1.397,3 13.531,4 5.358,5 28.706,6 174.35,7 6.938,8 0.115,9 4.666,10 4.766,11 4.142,12 4.133,13 5.741,14 4.114,15 5.282,16 5.441,17 4.596,18 4.554,19 6.394,20 4.524,21 5.637,22 5.803,23 4.82,24 4.783,25 6.812,26 4.757,27 5.823,28 6.001,29 4.931,30 4.899,31 6.963,32 4.873,33 5.913,34 6.089,35 5.025,36 4.97,37 7.107,38 4.951,39 5.963,40 6.135,41 5.111,42 5.04,43 7.222,44 5.02,45 6.066,46 6.246,47 5.072,48 5.078,49 7.385,50 5.035,51 6.052,52 6.266,53 5.003,54 5.068,55 7.297,56 5.003,57 0.136,58 1.265,59 22.409,60 10.55,61 31.36,62 13.146,63 0.878,64 2.08,65 44.711,66 17.446,67 114.633,68 22.904,69 1.648,70 2.727,71 66.551,72 22.562,73 222.319,74 29.539,75 1.969,76 3.156,77 81.407,78 26.017,79 261.267,80 34.334,81 2.682,82 3.384,83 90.43,84 27.769,85 319.974,86 36.472,87 2.5,88 3.637,89 93.592,90 29.975,91 332.553,92 39.588,93 3.574,94 3.862,95 106.422,96 31.85,97 480.937,98 42.297,99 2.656,100 3.867,101 103.933,102 32.395,103 415.8,104 44.352,105 227,106 78,107 0.206,108 0.479,109 0.721,110 0.853,111 0.885,112 0.888,113 3.915,114 0.995,115 -5.54,116 -5.41,117 -5.05,118 37.4,119 7,120 9,121 1,126 2,127 4,128 2,129 5,130 18,131 5,132 15,133 1,134 19,135 1,136 18,137 4,138 1,139 3,140 12,141 3,142 25,143 2,145 4,146 14,147 7,148 20,149 2,151 5,152 16,153 6,154 23,155 4,157 4,158 23,159 11,160 23,161 3,163 3,164 22,165 4,166 24,167 3,168 4,169 26,170 6,171 25,172 2,173 5,174 25,175 5793,176 31.558,177 31.558,178 31.558,179 31.558,180 31.558,181 29.769,182 33.483,183 18.382,184 32.054,185 25.517,186 25.517,187 25.517,188 25.517,189 25.517,190 22.634,191 38.771,192 8.597,193 26.346,194 5.232,195 3.372,196 1.733,197 0.836,198 0.619,199 0.599,200 4.593,201 1367,202 6.164,204 204.628,205 149.853,206 138.238,209 407.498,212 1.785,213 110.228,214 0.25,215 0.5,216 0.5,217 0.8,218 0.33,220 0.48,221 110,222 663,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.141,229 2.515,230 17.674,231 3.821,232 4.651,233 3.988,234 7.73,235 4.541,236 3.577,237 3.827,238 2.443,239 14.401,240 3.443,241 4.215,242 3.753,243 6.856,244 3.998,245 3.046,246 3.746,247 11.088,248 2.894,249 4.127,250 3.709,251 6.719,252 3.784,253 2.789,254 3.287,255 2.443,256 9.943,257 2.767,258 3.815,259 3.675,260 6.126,261 3.633,262 2.679,263 3.014,264 1.739,265 8.735,266 2.538,267 3.707,268 3.569,269 5.97,270 3.419,271 2.462,272 2.939,273 1.066,274 8.168,275 2.34,276 3.658,277 3.366,278 5.507,279 3.31,280 2.328,281 2.865,282 0.91,283 6.659,284 2.276,285 3.563,286 3.22,287 5.282,288 3.262,289 2.267,290 2.692,291 0.38,292 6.227,293 2.238,294 3.424,295 2.848,296 5.152,297 3.091,298 2.119,299 2.554,300 0.286,301 5.979,302 2.038,303 3.277,304 2.591,305 5.018,306 3.055,307 2.057,308 2.322,309 0.286,310 5.607,311 2.019,312 2.893,313 2.455,314 4.933,315 2.803,316 1.817,317 1.893,318 0.286,319 4.999,320 1.79,321 2.851,322 2.268,323 4.843,324 2.681,325 1.692,326 1.862,328 4.778,329 1.662,330 2.787,331 1.934,332 4.543,333 2.529,334 1.592,335 1.781,337 4.1,338 1.464,339 2.734,340 1.869,341 4.137,342 2.368,343 1.41,344 1.706,346 3.506,347 1.334,348 2.5,349 1.828,350 3.924,351 2.229,352 1.23,353 1.5,354 3.34,355 1.224,356 22.5,357 0.459,358 1.748,359 0.036,360 44.75,361 0.913,362 14.5,363 0.296,364 30.25,365 0.617,366 80.432,367 1.641,368 58.5,369 0.591,370 50.82,371 1.037,372 7.927,373 0.162,374 15.083,375 0.308,376 0.259,377 0.067,378 0.311,379 0.759,380 1.349,381 0.849,382 1.322,383 0.679,384 1.139,385 0.67,386 1.17,387 0.752,388 1.147,389 0.53,390 0.996,391 1.117,392 1.091,393 0.969,394 1.069,395 0.905,396 0.995,397 1.268,398 1.072,399 1.018,400 1.047,401 1.095,402 0.981,403 1.336,404 0.952,405 1.03,406 0.931,407 1.195,408 0.908,409 1.165,410 1.12,411 0.981,412 1.094,413 1.006,414 1.326,415 0.99,416 1.159,417 0.987,418 1.354,419 1.025,420 1.118,421 0.955,422 0.982,423 0.945,424 1.085,425 0.931,426 13.5,427 0.686,428 8.222,429 6.653,430 4.932,431 4.165,432 3.082,433 2.037,434 1.46,435 0.871,436 33505,437 89596,438 1.922,439 50.5,440 24,441 8,443 2,444 7,445 6,446 3,447 1.86,448 1.724,449 3.574,450 0.096,451 138.344,452 1.397,453 3.257,454 4.896,455 5.793,456 6.01,457 6.031,458 3.105,459 5.11,460 5.572,461 3.824,462 4497.46,463 9.997,464 82593.2,465 656.306,466 1.81,467 5.483,468 0.26,469 0.009,470 0.105,471 0.071,472 0.048,473 0.037,474 0.025,475 0.018,476 0.013,477 0.009,478 0.595,479 0.17,480 0.5,481 1.959,482 283.782,483 -0.041,484 -0.051,485 0.034,486 -0.039,487 -0.069,488 0.009,489 0.191,490 -0.025,491 0.187,492 -0.011,493 0.128,494 0.073,495 0.027,496 -0.019,497 0.037,498 -0.014,499 0.019,500 0.01,501 -0.053,502 -0.04,503 0.008,504 -0.031,505 -0.069,506 -0.001,507 -0.017,508 0.062,509 0.019,510 0.062,511 -0.06,512 0.051,513 0.059,514 -0.08,515 0.046,516 -0.072,517 0.011,518 -0.025,519 0.017,520 0.009,521 -0.103,522 -0.01,523 0.002,524 -0.076,525 -0.01,526 0.029,527 0.032,528 0.033,529 0.069,530 0.042,531 3.838,532 6.552,533 0.388,534 67.381,535 1.01,536 1.13,537 4.305,538 18.533,539 0.621,540 3.97,541 4.369,542 4.682,543 5.017,544 7.357} {0 CHEMBL1253596,1 1.169,2 1.389,3 15.167,4 6.39,5 40.832,6 194.445,7 7.065,8 0.207,9 4.738,10 4.835,11 4.235,12 4.236,13 5.821,14 4.215,15 5.341,16 5.492,17 4.679,18 4.657,19 6.457,20 4.624,21 5.7,22 5.868,23 4.894,24 4.877,25 6.862,26 4.846,27 5.868,28 6.042,29 4.999,30 4.986,31 7.008,32 4.956,33 5.969,34 6.144,35 5.083,36 5.058,37 7.154,38 5.03,39 6.022,40 6.2,41 5.152,42 5.111,43 7.256,44 5.08,45 6.097,46 6.279,47 5.123,48 5.125,49 7.41,50 5.081,51 6.086,52 6.297,53 5.061,54 5.104,55 7.346,56 5.048,57 0.12,58 1.354,59 23.285,60 11.326,61 31.425,62 13.903,63 0.839,64 2.255,65 46.197,66 18.96,67 113.479,68 24.378,69 1.617,70 2.986,71 69.772,72 24.81,73 223.834,74 31.784,75 1.895,76 3.433,77 83.811,78 28.388,79 259.224,80 36.326,81 2.618,82 3.717,83 94.224,84 30.651,85 320.277,86 39.167,87 2.468,88 3.961,89 98.25,90 32.827,91 336.136,92 42.508,93 3.411,94 4.122,95 108.639,96 34.065,97 470.111,98 44.078,99 2.673,100 4.095,101 107.634,102 34.179,103 427.437,104 45.318,105 200,106 86,107 0.2,108 0.486,109 0.702,110 0.834,111 0.883,112 0.886,113 4.01,114 0.978,115 -6.18,116 -6.02,117 -5.59,118 39.6,119 6,120 9,121 1,126 2,127 9,128 3,129 5,130 24,131 5,132 15,133 1,134 27,135 1,136 18,137 4,138 1,139 3,140 21,141 3,142 25,143 2,145 4,146 23,147 7,148 20,149 2,151 5,152 24,153 6,154 23,155 4,157 4,158 27,159 11,160 27,161 3,163 3,164 23,165 4,166 28,167 3,168 4,169 26,170 6,171 27,172 2,173 5,174 27,175 7808,176 35.334,177 35.334,178 35.334,179 35.334,180 35.334,181 32.909,182 31.058,183 20.734,184 35.83,185 28.505,186 28.505,187 28.505,188 28.505,189 28.505,190 24.701,191 37.301,192 9.712,193 29.334,194 5.339,195 3.362,196 1.862,197 0.946,198 0.609,199 0.59,200 4.698,201 1718,202 6.205,204 233.143,205 353.282,206 158.256,209 465.154,212 2.08,213 112.656,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,220 0.46,221 120,222 819,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.141,229 2.515,230 17.674,231 3.821,232 4.651,233 3.988,234 7.73,235 4.541,236 3.577,237 3.927,238 2.443,239 14.401,240 3.443,241 4.287,242 3.753,243 6.856,244 4.001,245 3.048,246 3.817,247 11.088,248 2.918,249 4.171,250 3.709,251 6.719,252 3.893,253 2.896,254 3.507,255 2.443,256 9.943,257 2.866,258 4.017,259 3.675,260 6.174,261 3.67,262 2.686,263 3.282,264 1.739,265 9.116,266 2.651,267 3.814,268 3.569,269 6.101,270 3.63,271 2.667,272 2.94,273 1.066,274 8.641,275 2.537,276 3.702,277 3.366,278 5.945,279 3.415,280 2.458,281 2.868,282 0.91,283 8.127,284 2.337,285 3.568,286 3.22,287 5.506,288 3.29,289 2.305,290 2.776,291 0.38,292 6.647,293 2.249,294 3.424,295 2.86,296 5.281,297 3.114,298 2.148,299 2.69,300 0.286,301 6.207,302 2.054,303 3.413,304 2.83,305 5.15,306 3.059,307 2.061,308 2.554,309 0.286,310 5.614,311 2.024,312 3.261,313 2.457,314 4.937,315 2.891,316 1.894,317 2.328,318 0.286,319 5.015,320 1.883,321 2.912,322 2.269,323 4.843,324 2.802,325 1.814,326 1.994,328 4.827,329 1.789,330 2.887,331 2.131,332 4.559,333 2.681,334 1.692,335 1.882,337 4.666,338 1.661,339 2.787,340 1.913,341 4.518,342 2.532,343 1.593,344 1.781,346 4.075,347 1.47,348 2.772,349 1.828,350 4.122,351 2.423,352 1.446,353 1.755,354 3.506,355 1.398,356 25,357 0.463,358 1.761,359 0.033,360 53.75,361 0.995,362 20.5,363 0.38,364 33.25,365 0.616,366 85.094,367 1.576,368 62.6,369 0.591,370 61.064,371 1.131,372 9.759,373 0.181,374 15.824,375 0.293,376 0.213,377 0.06,378 0.3,379 0.751,380 1.262,381 0.83,382 1.238,383 0.674,384 1.081,385 0.675,386 1.149,387 0.776,388 1.13,389 0.54,390 1,391 1.113,392 1.04,393 0.954,394 1.021,395 0.902,396 0.962,397 1.289,398 1.055,399 1.029,400 1.033,401 1.115,402 0.98,403 1.342,404 0.955,405 1.047,406 0.938,407 1.206,408 0.926,409 1.164,410 1.084,411 0.98,412 1.062,413 0.991,414 1.323,415 0.994,416 1.126,417 0.987,418 1.353,419 1.007,420 1.241,421 0.926,422 0.998,423 0.912,424 1.198,425 0.901,426 13.5,427 0.731,428 8.667,429 6.84,430 4.883,431 4.304,432 3.283,433 2.084,434 1.464,435 0.932,436 47773,437 125011,438 1.969,439 49.1,440 21,441 13,443 2,444 7,445 6,446 3,447 1.88,448 1.785,449 3.752,450 0.053,451 147.24,452 1.389,453 3.366,454 4.866,455 5.782,456 6.119,457 6.138,458 3.28,459 5.422,460 5.712,461 4.022,462 5755.81,463 10.263,464 115163,465 713.16,466 1.764,467 5.64,468 0.233,469 0.008,470 0.101,471 0.066,472 0.044,473 0.036,474 0.026,475 0.017,476 0.013,477 0.009,478 0.552,479 0.17,480 0.38,481 1.843,482 324.01,483 -0.038,484 -0.03,485 0.037,486 -0.019,487 -0.068,488 0.019,489 0.188,490 -0.031,491 0.154,492 -0.02,493 0.12,494 0.046,495 0.036,496 0.008,497 0.045,498 0.011,499 0.024,500 0.027,501 -0.05,502 -0.032,503 -0.008,504 -0.027,505 -0.071,506 -0.011,507 -0.01,508 0.051,509 -0.005,510 0.047,511 -0.063,512 0.026,513 0.071,514 -0.071,515 0.045,516 -0.065,517 0.013,518 -0.024,519 0.049,520 -0.009,521 -0.071,522 -0.023,523 0.029,524 -0.067,525 -0.024,526 0.041,527 0.038,528 0.046,529 0.064,530 0.055,531 3.853,532 6.888,533 0.463,534 83.711,535 1.009,536 1.126,537 4.945,538 24.456,539 0.634,540 4.078,541 4.466,542 4.787,543 5.118,544 7.155} {0 CHEMBL2332100,1 1.12,2 1.389,3 13.667,4 6.256,5 39.135,6 182.194,7 6.738,9 4.73,10 4.835,11 4.175,12 4.17,13 5.785,14 4.147,15 5.356,16 5.528,17 4.617,18 4.574,19 6.451,20 4.539,21 5.692,22 5.867,23 4.854,24 4.803,25 6.8,26 4.782,27 5.873,28 6.042,29 5.03,30 4.962,31 6.997,32 4.951,33 6.017,34 6.178,35 5.178,36 5.09,37 7.248,38 5.084,39 6.113,40 6.281,41 5.269,42 5.205,43 7.353,44 5.185,45 6.247,46 6.426,47 5.26,48 5.275,49 7.539,50 5.226,51 6.296,52 6.514,53 5.168,54 5.272,55 7.491,56 5.195,57 0.115,58 1.351,59 24.867,60 11.283,61 26.851,62 14.435,63 1.009,64 2.165,65 49.582,66 18.183,67 124.236,68 24.622,69 1.762,70 2.786,71 71.806,72 22.992,73 211.349,74 31.037,75 2.05,76 3.282,77 86.544,78 26.841,79 247.693,80 35.983,81 3.142,82 3.721,83 101.389,84 30.335,85 358.374,86 40.439,87 2.837,88 4.205,89 109.885,90 34.597,91 369.357,92 46.666,93 3.905,94 4.623,95 127.301,96 38.27,97 524.847,98 52.435,99 3.519,100 4.724,101 133.671,102 39.573,103 488.065,104 55.837,105 343,106 78,107 0.202,108 0.424,109 0.68,110 0.825,111 0.866,112 0.877,113 3.955,114 1.032,115 -5.62,116 -5.49,117 -5.12,118 35.5,119 9,120 11,121 1,125 1,126 3,129 6,130 16,131 6,132 17,133 1,134 14,135 3,136 23,137 3,140 8,141 4,142 27,143 1,145 2,146 13,147 11,148 26,149 1,151 3,152 19,153 9,154 27,155 2,157 4,158 27,159 14,160 32,161 2,163 2,164 26,165 8,166 31,167 1,168 2,169 28,170 7,171 31,172 2,173 2,174 25,175 6079,176 32.903,177 32.903,178 32.903,179 32.903,180 32.903,181 31.236,182 36.02,183 19.374,184 33.45,185 25.905,186 25.905,187 25.905,188 25.905,189 25.905,190 23.374,191 42.212,192 8.867,193 26.798,194 5.353,195 3.83,196 2.073,197 1.073,198 0.792,199 0.718,200 4.623,201 1402,202 6.856,204 217.409,206 145.917,209 429.155,212 1.843,213 118.806,214 0.25,215 0.5,216 0.5,217 0.8,218 0.33,220 0.48,221 115,222 697,223 5.062,224 4.48,225 8.84,226 4.983,227 4.029,228 4.161,229 2.515,230 18.301,231 3.837,232 4.655,233 3.989,234 7.73,235 4.543,236 3.579,237 3.829,238 2.443,239 14.412,240 3.446,241 4.187,242 3.76,243 6.874,244 3.994,245 3.043,246 3.409,247 11.086,248 2.887,249 4.038,250 3.734,251 6.749,252 3.678,253 2.715,254 3.273,255 2.443,256 10.11,257 2.646,258 3.853,259 3.683,260 6.109,261 3.658,262 2.678,263 2.985,264 2.443,265 8.526,266 2.563,267 3.703,268 3.68,269 5.838,270 3.414,271 2.456,272 2.867,273 1.739,274 7.752,275 2.337,276 3.654,277 3.565,278 5.513,279 3.343,280 2.367,281 2.825,282 1.066,283 6.691,284 2.287,285 3.492,286 3.322,287 5.32,288 3.227,289 2.237,290 2.608,291 0.91,292 6.385,293 2.199,294 3.423,295 3.221,296 5.153,297 3.089,298 2.11,299 2.551,300 0.38,301 5.846,302 2.038,303 3.289,304 2.848,305 5.031,306 3.056,307 2.058,308 2.323,309 0.286,310 5.59,311 2.019,312 2.902,313 2.46,314 4.934,315 2.803,316 1.817,317 1.89,318 0.286,319 4.991,320 1.79,321 2.881,322 2.271,323 4.841,324 2.681,325 1.692,326 1.853,327 0.286,328 4.763,329 1.662,330 2.787,331 2.147,332 4.541,333 2.53,334 1.593,335 1.781,336 0.286,337 4.07,338 1.465,339 2.752,340 1.93,341 4.025,342 2.371,343 1.414,344 1.698,346 3.503,347 1.335,348 2.348,349 1.829,350 3.985,351 2.229,352 1.23,353 1.311,354 3.001,355 1.225,356 23.333,357 0.458,358 1.725,359 0.034,360 42.75,361 0.838,362 11.5,363 0.225,364 31.25,365 0.613,366 92.049,367 1.805,368 62.467,369 0.584,370 51.269,371 1.005,372 7.437,373 0.146,374 16.51,375 0.324,376 0.293,377 0.064,378 0.3,379 0.733,380 1.47,381 0.871,382 1.439,383 0.626,384 1.224,385 0.656,386 1.204,387 0.751,388 1.18,389 0.493,390 1.015,391 1.159,392 1.056,393 0.942,394 1.029,395 0.898,396 0.944,397 1.346,398 1.077,399 1.01,400 1.042,401 1.113,402 0.956,403 1.387,404 0.984,405 1.055,406 0.959,407 1.261,408 0.929,409 1.188,410 1.139,411 0.998,412 1.112,413 1.022,414 1.223,415 1.106,416 1.139,417 1.101,418 1.241,419 1.099,420 1.168,421 0.981,422 1.05,423 0.975,424 1.145,425 0.981,426 14,427 0.65,428 8.222,429 6.903,430 5.43,431 4.641,432 3.754,433 2.479,434 1.707,435 1.035,436 33610,437 90774,438 1.873,439 52.3,440 32,441 5,443 1,444 9,445 6,446 3,447 1.871,448 1.677,449 3.538,450 -0.387,451 148.598,452 1.389,453 2.912,454 4.669,455 5.668,456 5.949,457 6.024,458 3.137,459 5.476,460 5.629,461 3.78,462 4819.71,463 10.124,464 89378.4,465 721.337,466 1.807,467 5.534,468 0.264,469 0.008,470 0.105,471 0.071,472 0.047,473 0.035,474 0.026,475 0.018,476 0.014,477 0.01,478 0.599,479 0.17,480 0.5,481 2.314,482 296.7,483 -0.025,484 -0.109,485 0.039,486 -0.092,487 -0.047,488 -0.022,489 0.221,490 -0.047,491 0.208,492 -0.03,493 0.152,494 0.07,495 0.016,496 0.024,497 0.085,498 0.034,499 -0.018,500 0.071,501 -0.075,502 -0.005,503 0.037,504 0.008,505 -0.092,506 0.045,507 0.001,508 0.076,509 0.018,510 0.073,511 -0.052,512 0.053,513 0.037,514 -0.057,515 0.038,516 -0.05,517 0.019,518 -0.012,519 0.041,520 -0.065,521 -0.093,522 -0.079,523 0.031,524 -0.114,525 -0.034,526 0.005,527 -0.028,528 0.003,529 0.012,530 -0.009,531 3.835,532 6.66,533 0.255,534 69.509,535 1.009,536 1.134,537 4.389,538 19.261,539 0.61,540 3.989,541 4.369,542 4.682,543 5.043,544 7.959} {0 CHEMBL2332101,1 1.192,2 1.374,3 14.453,4 7.168,5 51.383,6 191.396,7 6.628,9 4.779,10 4.888,11 4.21,12 4.223,13 5.817,14 4.194,15 5.408,16 5.585,17 4.643,18 4.628,19 6.48,20 4.583,21 5.747,22 5.931,23 4.875,24 4.853,25 6.827,26 4.82,27 5.919,28 6.096,29 5.047,30 5.005,31 7.016,32 4.984,33 6.057,34 6.225,35 5.201,36 5.124,37 7.269,38 5.112,39 6.148,40 6.318,41 5.291,42 5.228,43 7.386,44 5.208,45 6.267,46 6.445,47 5.283,48 5.299,49 7.554,50 5.252,51 6.318,52 6.532,53 5.23,54 5.323,55 7.503,56 5.251,57 0.089,58 1.427,59 26.605,60 11.961,61 24.99,62 15.451,63 0.974,64 2.29,65 52.537,66 19.297,67 122.03,68 26.319,69 1.717,70 2.942,71 76.052,72 24.397,73 208.454,74 33.349,75 1.979,76 3.437,77 90.898,78 28.237,79 241.517,80 38.335,81 3.039,82 3.868,83 105.834,84 31.64,85 347.85,86 42.744,87 2.828,88 4.314,89 114.704,90 35.452,91 371.403,92 48.161,93 3.899,94 4.713,95 130.614,96 38.932,97 526.21,98 53.413,99 3.298,100 4.916,101 135.977,102 41.141,103 469.181,104 57.866,105 349,106 80,107 0.198,108 0.411,109 0.664,110 0.815,111 0.867,112 0.887,113 3.992,114 1.049,115 -5.96,116 -5.82,117 -5.41,118 35.4,119 9,120 13,121 1,125 1,126 3,129 6,130 18,131 6,132 17,133 1,134 16,135 3,136 23,137 3,140 10,141 4,142 27,143 1,145 2,146 14,147 11,148 28,149 1,151 3,152 19,153 9,154 29,155 2,157 4,158 27,159 14,160 32,161 2,163 2,164 26,165 8,166 33,167 1,168 3,169 31,170 7,171 34,172 2,173 3,174 30,175 6786,176 34.317,177 34.317,178 34.317,179 34.317,180 34.317,181 32.65,182 36.02,183 20.399,184 34.865,185 26.905,186 26.905,187 26.905,188 26.905,189 26.905,190 24.374,191 42.212,192 9.414,193 27.798,194 5.446,195 3.964,196 2.207,197 1.162,198 0.803,199 0.662,200 4.662,201 1538,202 7,204 229.703,206 154.211,209 452.674,212 1.967,213 120.853,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,220 0.46,221 119,222 766,223 5.062,224 4.48,225 8.84,226 4.983,227 4.029,228 4.161,229 2.515,230 18.301,231 3.837,232 4.655,233 3.989,234 7.73,235 4.543,236 3.579,237 3.829,238 2.443,239 14.412,240 3.446,241 4.187,242 3.76,243 6.874,244 3.994,245 3.043,246 3.409,247 11.086,248 2.887,249 4.038,250 3.734,251 6.749,252 3.678,253 2.715,254 3.273,255 2.443,256 10.11,257 2.646,258 3.853,259 3.683,260 6.109,261 3.658,262 2.678,263 2.986,264 2.443,265 8.526,266 2.563,267 3.703,268 3.68,269 5.838,270 3.414,271 2.456,272 2.867,273 1.739,274 7.752,275 2.337,276 3.656,277 3.565,278 5.513,279 3.347,280 2.371,281 2.826,282 1.066,283 6.693,284 2.292,285 3.495,286 3.323,287 5.321,288 3.235,289 2.243,290 2.61,291 0.91,292 6.389,293 2.209,294 3.423,295 3.221,296 5.153,297 3.091,298 2.114,299 2.551,300 0.38,301 5.864,302 2.039,303 3.29,304 2.848,305 5.036,306 3.056,307 2.058,308 2.323,309 0.286,310 5.593,311 2.02,312 2.902,313 2.46,314 4.934,315 2.804,316 1.817,317 1.89,318 0.286,319 4.992,320 1.79,321 2.881,322 2.271,323 4.842,324 2.684,325 1.695,326 1.853,327 0.286,328 4.766,329 1.665,330 2.787,331 2.147,332 4.541,333 2.583,334 1.605,335 1.781,336 0.286,337 4.078,338 1.574,339 2.753,340 1.931,341 4.035,342 2.525,343 1.572,344 1.699,346 3.503,347 1.462,348 2.625,349 1.829,350 3.987,351 2.366,352 1.404,353 1.616,354 3.076,355 1.332,356 24.333,357 0.459,358 1.725,359 0.033,360 43.75,361 0.825,362 11.5,363 0.217,364 32.25,365 0.608,366 97.742,367 1.844,368 65.067,369 0.576,370 52.345,371 0.988,372 7.437,373 0.14,374 17.51,375 0.33,376 0.281,377 0.062,378 0.288,379 0.73,380 1.472,381 0.89,382 1.442,383 0.623,384 1.236,385 0.652,386 1.22,387 0.776,388 1.197,389 0.49,390 1.04,391 1.141,392 1.053,393 0.937,394 1.027,395 0.885,396 0.945,397 1.337,398 1.074,399 1.005,400 1.04,401 1.113,402 0.956,403 1.379,404 0.99,405 1.032,406 0.964,407 1.258,408 0.921,409 1.264,410 1.122,411 1.009,412 1.092,413 1.003,414 1.318,415 1.084,416 1.163,417 1.077,418 1.338,419 1.082,420 1.186,421 1.001,422 1.042,423 0.992,424 1.168,425 0.983,426 14,427 0.74,428 8.222,429 6.903,430 5.51,431 4.697,432 3.754,433 2.542,434 1.812,435 1.164,436 37752,437 97532,438 1.878,439 53.1,440 36,441 5,443 1,444 9,445 6,446 3,447 1.88,448 1.687,449 3.61,450 -0.4,451 155.284,452 1.374,453 2.856,454 4.613,455 5.658,456 6.017,457 6.158,458 3.218,459 5.539,460 5.683,461 3.845,462 5298.78,463 10.234,464 101439,465 770.68,466 1.794,467 5.594,468 0.255,469 0.008,470 0.103,471 0.07,472 0.047,473 0.035,474 0.026,475 0.018,476 0.013,477 0.01,478 0.584,479 0.17,480 0.5,481 2.408,482 312.375,483 -0.021,484 -0.103,485 0.039,486 -0.088,487 -0.043,488 -0.02,489 0.223,490 -0.058,491 0.19,492 -0.043,493 0.154,494 0.052,495 0.03,496 0.023,497 0.094,498 0.034,499 -0.007,500 0.073,501 -0.059,502 -0.004,503 0.049,504 0.009,505 -0.086,506 0.048,507 0.026,508 0.066,509 0.049,510 0.067,511 -0.035,512 0.064,513 0.035,514 -0.047,515 0.048,516 -0.039,517 0.02,518 0.002,519 0.031,520 -0.04,521 -0.095,522 -0.055,523 0.02,524 -0.098,525 -0.024,526 0.005,527 -0.014,528 0.005,529 0.021,530 -0.001,531 3.838,532 6.763,533 0.245,534 76.57,535 1.007,536 1.134,537 4.734,538 22.407,539 0.608,540 4.025,541 4.394,542 4.7,543 5.056,544 8.071} {0 CHEMBL2332102,1 1.092,2 1.389,3 13.647,4 6.262,5 39.214,6 182.168,7 6.738,9 4.73,10 4.835,11 4.175,12 4.17,13 5.789,14 4.147,15 5.356,16 5.529,17 4.625,18 4.578,19 6.452,20 4.545,21 5.693,22 5.863,23 4.868,24 4.811,25 6.82,26 4.791,27 5.893,28 6.065,29 5.023,30 4.965,31 7.015,32 4.953,33 6.006,34 6.166,35 5.186,36 5.098,37 7.229,38 5.091,39 6.127,40 6.292,41 5.296,42 5.228,43 7.374,44 5.209,45 6.284,46 6.466,47 5.255,48 5.295,49 7.569,50 5.24,51 6.301,52 6.528,53 5.175,54 5.274,55 7.491,56 5.195,57 0.115,58 1.351,59 24.867,60 11.283,61 27.332,62 14.435,63 1.012,64 2.169,65 49.584,66 18.209,67 126.958,68 24.633,69 1.71,70 2.804,71 71.691,72 23.127,73 206.952,74 31.152,75 2.227,76 3.3,77 88.847,78 26.956,79 269.571,80 36.157,81 3.014,82 3.734,83 99.778,84 30.516,85 346.312,86 40.669,87 2.776,88 4.295,89 111.001,90 35.345,91 370.069,92 47.615,93 4.149,94 4.743,95 132.59,96 39.27,97 546.617,98 53.923,99 3.446,100 4.746,101 134.238,102 39.892,103 494.436,104 56.676,105 369,106 79,107 0.202,108 0.425,109 0.69,110 0.849,111 0.878,112 0.881,113 3.955,114 1.025,115 -5.62,116 -5.49,117 -5.12,118 35.5,119 10,120 9,121 2,125 1,126 3,129 6,130 16,131 6,132 17,133 1,134 14,135 3,136 25,137 3,140 8,141 4,142 25,143 1,145 2,146 13,147 11,148 26,149 1,151 3,152 19,153 9,154 29,155 2,157 5,158 30,159 14,160 31,161 2,163 1,164 25,165 8,166 32,167 1,168 2,169 29,170 7,171 31,172 2,173 2,174 23,175 6034,176 32.533,177 32.533,178 32.533,179 32.533,180 32.533,181 30.89,182 37.233,183 18.892,184 33.08,185 25.897,186 25.897,187 25.897,188 25.897,189 25.897,190 23.382,191 44.354,192 8.694,193 26.788,194 5.353,195 3.818,196 1.998,197 0.907,198 0.706,199 0.687,200 4.622,201 1400,202 6.928,204 217.094,206 145.69,209 428.502,212 1.825,213 119.138,214 0.25,215 0.5,216 0.5,217 0.8,218 0.33,220 0.48,221 115,222 696,223 5.062,224 4.482,225 8.841,226 4.984,227 4.029,228 4.162,229 2.515,230 18.302,231 3.837,232 4.655,233 3.989,234 7.73,235 4.543,236 3.579,237 3.83,238 2.443,239 14.412,240 3.446,241 4.187,242 3.798,243 6.875,244 3.994,245 3.043,246 3.409,247 11.086,248 2.887,249 4.038,250 3.753,251 6.75,252 3.704,253 2.742,254 3.274,255 2.443,256 10.118,257 2.646,258 3.904,259 3.701,260 6.11,261 3.67,262 2.68,263 3.062,264 2.443,265 8.537,266 2.626,267 3.76,268 3.68,269 5.839,270 3.549,271 2.565,272 2.906,273 1.739,274 7.761,275 2.498,276 3.701,277 3.568,278 5.745,279 3.414,280 2.456,281 2.865,282 1.066,283 7.41,284 2.336,285 3.553,286 3.343,287 5.503,288 3.286,289 2.298,290 2.671,291 0.91,292 6.61,293 2.248,294 3.424,295 3.221,296 5.29,297 3.104,298 2.137,299 2.554,300 0.38,301 6.207,302 2.044,303 3.295,304 2.848,305 5.15,306 3.057,307 2.059,308 2.327,309 0.286,310 5.61,311 2.021,312 2.903,313 2.46,314 4.935,315 2.804,316 1.818,317 1.891,318 0.286,319 5,320 1.79,321 2.881,322 2.271,323 4.844,324 2.684,325 1.696,326 1.853,327 0.286,328 4.793,329 1.664,330 2.788,331 2.147,332 4.541,333 2.532,334 1.596,335 1.781,336 0.286,337 4.123,338 1.467,339 2.753,340 1.937,341 4.17,342 2.379,343 1.429,344 1.699,346 3.503,347 1.341,348 2.394,349 1.829,350 3.991,351 2.229,352 1.234,353 1.353,354 3.036,355 1.225,356 23.333,357 0.458,358 1.852,359 0.036,360 42.75,361 0.838,362 11.5,363 0.225,364 31.25,365 0.613,366 93.153,367 1.827,368 62.467,369 0.584,370 51.611,371 1.012,372 7.411,373 0.145,374 16.409,375 0.322,376 0.314,377 0.064,378 0.321,379 0.733,380 1.47,381 0.871,382 1.439,383 0.632,384 1.224,385 0.654,386 1.183,387 0.735,388 1.158,389 0.494,390 0.993,391 1.151,392 1.11,393 0.95,394 1.081,395 0.884,396 0.981,397 1.417,398 1.02,399 1.042,400 0.988,401 1.186,402 0.93,403 1.319,404 0.997,405 1.021,406 0.972,407 1.199,408 0.928,409 1.164,410 1.173,411 0.991,412 1.145,413 1.041,414 1.276,415 1.088,416 1.185,417 1.087,418 1.255,419 1.109,420 1.094,421 0.949,422 0.981,423 0.941,424 1.122,425 0.934,426 14.5,427 0.65,428 8.667,429 6.778,430 5.43,431 4.894,432 3.769,433 2.604,434 1.707,435 1.07,436 33406,437 90434,438 1.863,439 52.3,440 33,441 5,443 1,444 8,445 6,446 3,447 1.871,448 1.659,449 3.522,450 -0.387,451 148.598,452 1.389,453 2.923,454 4.744,455 5.834,456 6.035,457 6.054,458 3.127,459 5.437,460 5.63,461 3.77,462 4806.74,463 10.125,464 88897.4,465 721.337,466 1.813,467 5.527,468 0.274,469 0.008,470 0.11,471 0.069,472 0.048,473 0.037,474 0.025,475 0.019,476 0.013,477 0.01,478 0.613,479 0.17,480 0.5,481 2.27,482 296.442,483 -0.025,484 -0.109,485 0.039,486 -0.092,487 -0.052,488 -0.022,489 0.222,490 -0.026,491 0.223,492 -0.008,493 0.153,494 0.092,495 0.021,496 -0.02,497 0.075,498 -0.008,499 -0.006,500 0.039,501 -0.104,502 0.036,503 0.014,504 0.045,505 -0.119,506 0.058,507 0.024,508 0.075,509 0.042,510 0.074,511 -0.036,512 0.064,513 0.044,514 -0.082,515 0.041,516 -0.073,517 0.031,518 -0.025,519 0.01,520 -0.058,521 -0.134,522 -0.076,523 0.007,524 -0.132,525 -0.005,526 0.028,527 0.032,528 0.032,529 0.032,530 0.04,531 3.848,532 6.672,533 0.255,534 68.541,535 1.009,536 1.134,537 4.389,538 19.261,539 0.61,540 3.989,541 4.382,542 4.691,543 5.037,544 7.886} {0 CHEMBL2332103,1 1.201,2 1.361,3 15.582,4 8.081,5 65.296,6 200.598,7 6.53,9 4.827,10 4.938,11 4.245,12 4.274,13 5.848,14 4.239,15 5.457,16 5.638,17 4.668,18 4.679,19 6.508,20 4.626,21 5.798,22 5.991,23 4.896,24 4.9,25 6.853,26 4.857,27 5.963,28 6.147,29 5.065,30 5.045,31 7.038,32 5.015,33 6.095,34 6.271,35 5.216,36 5.16,37 7.286,38 5.14,39 6.183,40 6.36,41 5.305,42 5.261,43 7.399,44 5.233,45 6.298,46 6.482,47 5.304,48 5.327,49 7.569,50 5.276,51 6.346,52 6.561,53 5.253,54 5.344,55 7.531,56 5.272,57 0.066,58 1.504,59 28.322,60 12.64,61 23.135,62 16.463,63 0.942,64 2.415,65 55.453,66 20.411,67 119.849,68 28.006,69 1.674,70 3.097,71 80.168,72 25.799,73 205.477,74 35.622,75 1.912,76 3.592,77 95.109,78 29.63,79 235.534,80 40.644,81 2.971,82 4.023,83 110.132,84 33.029,85 340.628,86 45.084,87 2.748,88 4.468,89 119.112,90 36.834,91 363.82,92 50.5,93 3.783,94 4.858,95 134.879,96 40.21,97 515.343,98 55.643,99 3.263,100 5.022,101 140.07,102 41.955,103 468.493,104 59.202,105 355,106 82,107 0.194,108 0.399,109 0.647,110 0.796,111 0.843,112 0.853,113 4.028,114 1.065,115 -6.3,116 -6.14,117 -5.7,118 35.3,119 9,120 15,121 1,125 1,126 3,129 6,130 20,131 6,132 17,133 1,134 18,135 3,136 23,137 3,140 12,141 4,142 27,143 1,145 2,146 16,147 11,148 28,149 1,151 3,152 21,153 9,154 29,155 2,157 4,158 28,159 14,160 34,161 2,163 2,164 26,165 8,166 35,167 1,168 3,169 31,170 7,171 34,172 2,173 3,174 30,175 7731,176 35.732,177 35.732,178 35.732,179 35.732,180 35.732,181 34.064,182 36.02,183 21.399,184 36.279,185 27.905,186 27.905,187 27.905,188 27.905,189 27.905,190 25.374,191 42.212,192 9.914,193 28.798,194 5.534,195 4.094,196 2.358,197 1.314,198 0.981,199 0.914,200 4.699,201 1720,202 7.141,204 242.854,206 163.127,209 477.986,212 2.162,213 122.354,214 0.25,215 0.33,216 0.33,217 0.7,218 0.17,220 0.4,221 123,222 857,223 5.062,224 4.48,225 8.84,226 4.983,227 4.029,228 4.161,229 2.515,230 18.301,231 3.837,232 4.655,233 3.989,234 7.73,235 4.543,236 3.579,237 3.829,238 2.443,239 14.412,240 3.446,241 4.187,242 3.76,243 6.874,244 3.994,245 3.043,246 3.409,247 11.086,248 2.887,249 4.038,250 3.734,251 6.749,252 3.678,253 2.715,254 3.273,255 2.443,256 10.11,257 2.646,258 3.853,259 3.683,260 6.109,261 3.658,262 2.678,263 2.986,264 2.443,265 8.526,266 2.563,267 3.703,268 3.68,269 5.838,270 3.414,271 2.456,272 2.867,273 1.739,274 7.752,275 2.337,276 3.656,277 3.565,278 5.513,279 3.348,280 2.371,281 2.826,282 1.066,283 6.693,284 2.293,285 3.495,286 3.323,287 5.321,288 3.236,289 2.244,290 2.61,291 0.91,292 6.389,293 2.21,294 3.423,295 3.221,296 5.153,297 3.092,298 2.115,299 2.551,300 0.38,301 5.865,302 2.039,303 3.29,304 2.848,305 5.036,306 3.056,307 2.058,308 2.323,309 0.286,310 5.593,311 2.02,312 2.903,313 2.46,314 4.934,315 2.804,316 1.818,317 1.891,318 0.286,319 4.992,320 1.791,321 2.881,322 2.271,323 4.842,324 2.777,325 1.778,326 1.853,327 0.286,328 4.766,329 1.773,330 2.8,331 2.147,332 4.541,333 2.68,334 1.689,335 1.798,336 0.286,337 4.08,338 1.66,339 2.787,340 1.931,341 4.038,342 2.529,343 1.592,344 1.78,346 3.507,347 1.464,348 2.752,349 1.829,350 3.988,351 2.371,352 1.414,353 1.697,354 3.503,355 1.336,356 25.333,357 0.461,358 1.725,359 0.031,360 44.75,361 0.814,362 11.5,363 0.209,364 33.25,365 0.605,366 103.214,367 1.877,368 67.667,369 0.569,370 53.231,371 0.968,372 7.437,373 0.135,374 18.51,375 0.337,376 0.27,377 0.059,378 0.276,379 0.727,380 1.473,381 0.908,382 1.444,383 0.621,384 1.247,385 0.648,386 1.234,387 0.799,388 1.213,389 0.487,390 1.063,391 1.126,392 1.05,393 0.933,394 1.025,395 0.874,396 0.947,397 1.329,398 1.07,399 1,400 1.038,401 1.107,402 0.956,403 1.378,404 0.991,405 1.028,406 0.965,407 1.258,408 0.923,409 1.269,410 1.118,411 1.008,412 1.088,413 1.001,414 1.322,415 1.086,416 1.144,417 1.076,418 1.347,419 1.07,420 1.258,421 0.992,422 1.052,423 0.979,424 1.237,425 0.97,426 14,427 0.809,428 8.222,429 6.903,430 5.51,431 4.697,432 3.795,433 2.573,434 1.812,435 1.204,436 42774,437 105714,438 1.882,439 53.8,440 40,441 5,443 1,444 9,445 6,446 3,447 1.887,448 1.697,449 3.701,450 -0.413,451 161.9,452 1.361,453 2.801,454 4.537,455 5.581,456 5.913,457 5.981,458 3.32,459 5.622,460 5.734,461 3.941,462 5852.05,463 10.334,464 115823,465 820.483,466 1.778,467 5.652,468 0.246,469 0.008,470 0.1,471 0.068,472 0.046,473 0.034,474 0.025,475 0.018,476 0.013,477 0.01,478 0.569,479 0.17,480 0.5,481 2.498,482 328.784,483 -0.018,484 -0.098,485 0.038,486 -0.083,487 -0.04,488 -0.019,489 0.225,490 -0.068,491 0.175,492 -0.054,493 0.155,494 0.035,495 0.043,496 0.022,497 0.101,498 0.033,499 0.002,500 0.074,501 -0.045,502 -0.003,503 0.058,504 0.01,505 -0.075,506 0.051,507 0.041,508 0.064,509 0.059,510 0.065,511 -0.023,512 0.066,513 0.048,514 -0.045,515 0.058,516 -0.036,517 0.026,518 0.007,519 0.051,520 -0.044,521 -0.068,522 -0.055,523 0.036,524 -0.085,525 -0.029,526 0.011,527 -0.008,528 0.011,529 0.021,530 0.007,531 3.84,532 6.865,533 0.236,534 86.235,535 1.004,536 1.135,537 5.072,538 25.721,539 0.607,540 4.06,541 4.419,542 4.718,543 5.069,544 7.26} {0 CHEMBL2332104,1 1.103,2 1.404,3 13.51,4 5.133,5 26.345,6 172.966,7 6.86,9 4.677,10 4.779,11 4.139,12 4.115,13 5.753,14 4.098,15 5.301,16 5.469,17 4.59,18 4.518,19 6.427,20 4.492,21 5.634,22 5.798,23 4.822,24 4.756,25 6.766,26 4.742,27 5.828,28 5.992,29 5.001,30 4.932,31 6.948,32 4.922,33 5.991,34 6.153,35 5.152,36 5.061,37 7.229,38 5.053,39 6.086,40 6.259,41 5.21,42 5.147,43 7.34,44 5.126,45 6.171,46 6.355,47 5.175,48 5.176,49 7.485,50 5.129,51 6.178,52 6.393,53 5.073,54 5.148,55 7.41,56 5.079,57 0.143,58 1.274,59 23.107,60 10.605,61 28.691,62 13.414,63 1.046,64 2.04,65 46.583,66 17.068,67 126.032,68 22.912,69 1.837,70 2.637,71 67.413,72 21.666,73 217.01,74 28.754,75 2.046,76 3.172,77 81.8,78 25.97,79 244.462,80 34.483,81 3.135,82 3.629,83 97.948,84 29.649,85 356.02,86 39.417,87 3.035,88 4.011,89 106.932,90 32.997,91 384.618,92 44.497,93 3.92,94 4.22,95 118.155,96 34.942,97 523.921,98 47.88,99 3.387,100 4.181,101 119.164,102 34.946,103 467.528,104 49.066,105 329,106 76,107 0.207,108 0.435,109 0.692,110 0.84,111 0.874,112 0.883,113 3.916,114 1.01,115 -5.27,116 -5.15,117 -4.82,118 35.6,119 9,120 9,121 1,125 1,126 3,129 6,130 14,131 6,132 17,133 1,134 13,135 3,136 21,137 3,140 8,141 4,142 25,143 1,145 2,146 13,147 11,148 26,149 1,151 3,152 19,153 9,154 25,155 2,157 3,158 24,159 14,160 29,161 2,163 1,164 21,165 8,166 28,167 1,168 2,169 23,170 7,171 27,172 2,173 2,174 21,175 5508,176 31.326,177 31.326,178 31.326,179 31.326,180 31.326,181 29.606,182 34.807,183 18.296,184 31.873,185 24.956,186 24.956,187 24.956,188 24.956,189 24.956,190 22.406,191 41.54,192 8.429,193 25.855,194 5.254,195 3.704,196 1.953,197 0.954,198 0.721,199 0.661,200 4.583,201 1334,202 6.708,204 206.222,206 138.419,209 407.934,212 1.765,213 115.196,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 111,222 662,223 5.062,224 4.479,225 8.84,226 4.983,227 4.028,228 4.161,229 2.515,230 18.3,231 3.836,232 4.655,233 3.989,234 7.73,235 4.543,236 3.579,237 3.829,238 2.443,239 14.411,240 3.446,241 4.187,242 3.758,243 6.874,244 3.994,245 3.043,246 3.409,247 11.086,248 2.887,249 4.038,250 3.723,251 6.749,252 3.677,253 2.711,254 3.273,255 2.443,256 10.105,257 2.646,258 3.845,259 3.68,260 6.108,261 3.654,262 2.677,263 2.973,264 2.443,265 8.523,266 2.558,267 3.702,268 3.658,269 5.838,270 3.414,271 2.456,272 2.867,273 1.739,274 7.751,275 2.337,276 3.623,277 3.562,278 5.511,279 3.314,280 2.336,281 2.787,282 1.066,283 6.658,284 2.262,285 3.431,286 3.308,287 5.31,288 3.145,289 2.18,290 2.562,291 0.91,292 6.304,293 2.082,294 3.413,295 3.221,296 5.151,297 3.061,298 2.063,299 2.523,300 0.38,301 5.624,302 2.026,303 3.281,304 2.848,305 4.935,306 3.017,307 2.02,308 2.318,309 0.286,310 5.165,311 1.983,312 2.902,313 2.46,314 4.848,315 2.803,316 1.815,317 1.889,318 0.286,319 4.959,320 1.79,321 2.881,322 2.271,323 4.727,324 2.678,325 1.687,326 1.853,327 0.286,328 4.67,329 1.659,330 2.787,331 2.147,332 4.541,333 2.528,334 1.591,335 1.781,336 0.286,337 3.997,338 1.463,339 2.752,340 1.929,341 3.995,342 2.365,343 1.404,344 1.697,346 3.503,347 1.331,348 2.343,349 1.829,350 3.923,351 2.229,352 1.23,353 1.301,354 2.989,355 1.224,356 22.333,357 0.456,358 1.763,359 0.036,360 41.75,361 0.852,362 11.5,363 0.235,364 30.25,365 0.617,366 85.995,367 1.755,368 59.867,369 0.593,370 49.898,371 1.018,372 7.495,373 0.153,374 15.414,375 0.315,376 0.306,377 0.067,378 0.313,379 0.736,380 1.468,381 0.851,382 1.436,383 0.629,384 1.211,385 0.661,386 1.187,387 0.724,388 1.161,389 0.487,390 0.987,391 1.19,392 1.052,393 0.975,394 1.026,395 0.919,396 0.955,397 1.264,398 1.098,399 0.999,400 1.066,401 1.036,402 0.977,403 1.28,404 1.011,405 1.026,406 0.988,407 1.155,408 0.947,409 1.175,410 1.117,411 1.01,412 1.094,413 1.02,414 1.173,415 1.072,416 1.11,417 1.069,418 1.228,419 1.072,420 1.14,421 0.989,422 1.04,423 0.983,424 1.136,425 0.985,426 14,427 0.568,428 8,429 6.778,430 5.43,431 4.53,432 3.576,433 2.273,434 1.57,435 0.95,436 30316,437 85408,438 1.868,439 51.5,440 27,441 5,443 1,444 10,445 6,446 3,447 1.862,448 1.666,449 3.504,450 -0.373,451 141.833,452 1.404,453 2.954,454 4.705,455 5.705,456 5.937,457 5.997,458 3.088,459 5.16,460 5.572,461 3.752,462 4412.44,463 10.005,464 79523.1,465 672.479,466 1.818,467 5.471,468 0.275,469 0.008,470 0.105,471 0.072,472 0.048,473 0.035,474 0.027,475 0.018,476 0.014,477 0.01,478 0.612,479 0.17,480 0.63,481 2.266,482 281.889,483 -0.029,484 -0.114,485 0.039,486 -0.097,487 -0.051,488 -0.023,489 0.218,490 -0.035,491 0.226,492 -0.016,493 0.16,494 0.09,495 -0.013,496 0.035,497 0.045,498 0.041,499 -0.036,500 0.056,501 -0.069,502 -0.016,503 0.025,504 -0.005,505 -0.088,506 0.03,507 0.014,508 0.046,509 0.021,510 0.045,511 -0.035,512 0.036,513 0.021,514 -0.059,515 0.017,516 -0.054,517 0.008,518 -0.025,519 0.052,520 -0.05,521 -0.074,522 -0.064,523 0.033,524 -0.097,525 -0.024,526 -0.006,527 -0.022,528 -0.007,529 0.018,530 -0.013,531 3.833,532 6.502,533 0.265,534 64.262,535 1.012,536 1.134,537 4.037,538 16.294,539 0.611,540 3.951,541 4.344,542 4.654,543 5.024,544 8.585} {0 CHEMBL2332105,1 1.094,2 1.404,3 13.75,4 5.121,5 26.222,6 183.187,7 6.824,9 4.744,10 4.846,11 4.2,12 4.169,13 5.813,14 4.154,15 5.37,16 5.538,17 4.649,18 4.565,19 6.493,20 4.542,21 5.694,22 5.856,23 4.867,24 4.803,25 6.798,26 4.792,27 5.891,28 6.056,29 5.059,30 4.989,31 7.003,32 4.978,33 6.07,34 6.237,35 5.205,36 5.122,37 7.293,38 5.11,39 6.163,40 6.339,41 5.264,42 5.216,43 7.376,44 5.19,45 6.26,46 6.449,47 5.264,48 5.27,49 7.499,50 5.224,51 6.275,52 6.484,53 5.229,54 5.277,55 7.504,56 5.216,57 0.156,58 1.356,59 24.95,60 11.268,61 30.073,62 14.329,63 1.217,64 2.148,65 50.437,66 17.927,67 134.216,68 24.203,69 2.007,70 2.764,71 72.026,72 22.64,73 215.743,74 30.149,75 2.228,76 3.359,77 87.465,78 27.52,79 248.902,80 36.86,81 3.432,82 3.872,83 106.489,84 31.666,85 393.816,86 42.615,87 3.331,88 4.297,89 115.937,90 35.408,91 401.31,92 48.234,93 4.246,94 4.593,95 129.438,96 38.048,97 489.64,98 52.463,99 3.406,100 4.687,101 130.09,102 39.143,103 502.613,104 54.961,105 384,106 80,107 0.204,108 0.431,109 0.684,110 0.819,111 0.866,112 0.885,113 3.973,114 1.01,115 -5.32,116 -5.2,117 -4.87,118 35.2,119 10,120 9,121 1,123 1,125 1,126 3,129 6,130 14,131 7,132 20,134 13,135 3,136 18,137 3,139 3,140 8,141 5,142 27,143 1,145 2,146 14,147 10,148 24,149 3,151 4,152 17,153 9,154 28,155 3,157 2,158 25,159 15,160 31,161 1,163 2,164 24,165 7,166 31,167 2,168 2,169 26,170 14,171 32,173 3,174 22,175 6400,176 33.188,177 33.188,178 33.188,179 33.188,180 33.188,181 31.377,182 36.193,183 19.485,184 33.737,185 26.463,186 26.463,187 26.463,188 26.463,189 26.463,190 23.845,191 42.726,192 9.029,193 27.369,194 5.351,195 3.79,196 2.049,197 1.119,198 0.795,199 0.662,200 4.641,201 1437,202 7,204 220.532,206 147.507,209 437.085,212 1.885,213 121.13,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 118,222 715,223 5.043,224 4.343,225 8.816,226 4.983,227 4.026,228 4.12,229 2.46,230 18.1,231 3.844,232 4.655,233 3.973,234 7.735,235 4.548,236 3.584,237 3.804,238 2.443,239 14.436,240 3.45,241 4.186,242 3.755,243 6.953,244 3.994,245 3.043,246 3.409,247 11.156,248 2.887,249 4.039,250 3.707,251 6.768,252 3.722,253 2.775,254 3.273,255 2.443,256 10.601,257 2.648,258 3.843,259 3.68,260 6.109,261 3.667,262 2.678,263 2.941,264 2.443,265 8.522,266 2.608,267 3.702,268 3.64,269 5.839,270 3.418,271 2.46,272 2.866,273 1.739,274 7.754,275 2.339,276 3.606,277 3.615,278 5.51,279 3.312,280 2.33,281 2.756,282 1.394,283 6.632,284 2.265,285 3.559,286 3.509,287 5.389,288 3.249,289 2.279,290 2.711,291 0.91,292 6.407,293 2.179,294 3.426,295 3.225,296 5.239,297 3.073,298 2.095,299 2.558,300 0.787,301 6.005,302 2.029,303 3.331,304 2.973,305 4.976,306 3.059,307 2.061,308 2.401,309 0.286,310 5.559,311 2.02,312 3.25,313 2.805,314 4.869,315 2.983,316 1.976,317 2.28,318 0.286,319 5.013,320 1.959,321 2.9,322 2.288,323 4.707,324 2.802,325 1.815,326 1.889,327 0.286,328 4.75,329 1.79,330 2.845,331 2.266,332 4.557,333 2.678,334 1.689,335 1.8,336 0.286,337 4.369,338 1.658,339 2.787,340 2.142,341 4.517,342 2.494,343 1.527,344 1.78,345 0.108,346 4.009,347 1.462,348 2.589,349 1.901,350 3.995,351 2.362,352 1.403,353 1.559,354 3.503,355 1.329,356 23.667,357 0.455,358 1.869,359 0.036,360 43.75,361 0.841,362 11.5,363 0.221,364 32.25,365 0.62,366 94.644,367 1.82,368 63.933,369 0.592,370 53.296,371 1.025,372 7.982,373 0.153,374 16.321,375 0.314,376 0.31,377 0.063,378 0.317,379 0.751,380 1.503,381 0.857,382 1.468,383 0.641,384 1.229,385 0.696,386 1.183,387 0.739,388 1.156,389 0.498,390 0.985,391 1.264,392 1.049,393 1.019,394 1.023,395 0.993,396 0.965,397 1.239,398 1.12,399 1.002,400 1.089,401 1.008,402 0.997,403 1.273,404 1.015,405 1.035,406 0.994,407 1.126,408 0.956,409 1.161,410 1.112,411 1.018,412 1.092,413 1.027,414 1.181,415 1.007,416 1.079,417 1.003,418 1.114,419 1.012,420 1.081,421 1.064,422 1,423 1.051,424 1.07,425 1.011,426 15,427 0.782,428 8.222,429 7.278,430 5.635,431 4.666,432 3.567,433 2.601,434 1.884,435 1.11,436 35407,437 100491,438 1.865,439 51.9,440 27,441 5,442 1,443 1,444 13,445 6,446 3,447 1.875,448 1.664,449 3.547,450 -0.375,451 151.592,452 1.404,453 2.965,454 4.706,455 5.636,456 5.96,457 6.092,458 3.139,459 5.301,460 5.658,461 3.795,462 5031.56,463 10.182,464 94795.2,465 729.528,466 1.809,467 5.557,468 0.278,469 0.009,470 0.103,471 0.074,472 0.048,473 0.035,474 0.025,475 0.019,476 0.014,477 0.01,478 0.614,479 0.17,480 0.63,481 2.269,482 304.291,483 -0.03,484 -0.135,485 0.042,486 -0.115,487 -0.057,488 -0.031,489 0.223,490 -0.032,491 0.224,492 -0.014,493 0.163,494 0.089,495 -0.049,496 0.042,497 0.013,498 0.046,499 -0.079,500 0.046,501 -0.052,502 -0.03,503 0.024,504 -0.019,505 -0.075,506 0.017,507 0.014,508 0.039,509 0.016,510 0.038,511 -0.014,512 0.029,513 0.021,514 -0.052,515 0.008,516 -0.049,517 -0.006,518 -0.027,519 0.028,520 0.015,521 -0.043,522 0.004,523 0.019,524 -0.033,525 -0.01,526 -0.05,527 0.006,528 -0.044,529 0.055,530 -0.019,531 3.763,532 7.13,533 0.25,534 72.544,535 1.012,536 1.135,537 4.089,538 16.721,539 0.608,540 4.007,541 4.394,542 4.691,543 5.063,544 8.027} {0 CHEMBL2332551,1 1.152,2 1.433,3 13.5,4 5.36,5 28.731,6 172.728,7 6.692,9 4.683,10 4.791,11 4.135,12 4.126,13 5.705,14 4.104,15 5.318,16 5.492,17 4.595,18 4.543,19 6.367,20 4.512,21 5.643,22 5.814,23 4.807,24 4.774,25 6.704,26 4.75,27 5.836,28 6.015,29 4.945,30 4.931,31 6.897,32 4.9,33 5.969,34 6.152,35 5.043,36 5.028,37 7.095,38 4.996,39 6.03,40 6.218,41 5.125,42 5.108,43 7.179,44 5.067,45 6.131,46 6.329,47 5.098,48 5.147,49 7.314,50 5.088,51 6.126,52 6.351,53 5.032,54 5.142,55 7.279,56 5.059,57 0.083,58 1.309,59 23.907,60 10.571,61 21.924,62 13.714,63 0.871,64 2.117,65 47.906,66 17.197,67 99.929,68 23.457,69 1.553,70 2.722,71 68.274,72 21.788,73 160.87,74 29.546,75 1.754,76 3.231,77 83.026,78 26.038,79 193.063,80 35.53,81 2.579,82 3.574,83 96.246,84 28.883,85 278.449,86 39.477,87 2.43,88 3.903,89 101.052,90 31.542,91 284.169,92 43.705,93 3.243,94 4.129,95 113.61,96 33.486,97 364.008,98 46.669,99 2.46,100 4.157,101 111.281,102 34.229,103 360.7,104 48.831,105 251,106 77,107 0.211,108 0.447,109 0.708,110 0.848,111 0.888,112 0.891,113 3.895,114 1.019,115 -6.06,116 -5.9,117 -5.49,118 35.6,119 9,120 9,121 1,123 1,125 1,126 3,129 5,130 14,131 6,132 18,134 13,135 2,136 18,137 3,139 3,140 8,141 4,142 26,143 1,145 2,146 14,147 7,148 20,149 2,151 4,152 16,153 8,154 25,155 2,157 1,158 24,159 13,160 23,161 1,163 2,164 20,165 5,166 27,167 2,168 2,169 25,170 8,171 25,173 3,174 20,175 5298,176 31.066,177 31.066,178 31.066,179 31.066,180 31.066,181 29.385,182 34.762,183 18.06,184 31.737,185 24.98,186 24.98,187 24.98,188 24.98,189 24.98,190 22.575,191 42.812,192 8.361,193 26.123,194 5.225,195 3.621,196 1.846,197 0.894,198 0.622,199 0.602,200 4.573,201 1338,202 6.442,204 263.642,206 113.081,207 144.18,209 333.619,212 1.792,213 98.745,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,220 0.46,221 107.5,222 648,223 5.054,224 4.337,225 8.818,226 4.983,227 4.033,228 4.135,229 2.443,230 18.106,231 3.825,232 4.661,233 3.968,234 7.735,235 4.549,236 3.587,237 3.827,238 2.443,239 14.437,240 3.446,241 4.186,242 3.754,243 6.964,244 3.994,245 3.043,246 3.41,247 11.17,248 2.887,249 4.04,250 3.697,251 6.771,252 3.749,253 2.826,254 3.273,255 1.845,256 10.664,257 2.648,258 3.95,259 3.68,260 6.109,261 3.668,262 2.678,263 3.107,264 1.739,265 8.524,266 2.59,267 3.702,268 3.56,269 5.839,270 3.414,271 2.457,272 2.866,273 1.309,274 7.753,275 2.336,276 3.638,277 3.263,278 5.512,279 3.314,280 2.339,281 2.811,282 0.91,283 6.651,284 2.262,285 3.426,286 3.225,287 5.363,288 3.117,289 2.161,290 2.558,291 0.677,292 6.338,293 2.049,294 3.336,295 2.81,296 5.217,297 3.059,298 2.062,299 2.38,300 0.32,301 5.724,302 2.023,303 3.205,304 2.596,305 4.958,306 2.904,307 1.968,308 2.23,309 0.286,310 5.51,311 1.827,312 2.901,313 2.27,314 4.933,315 2.801,316 1.815,317 1.892,318 0.286,319 5.284,320 1.787,321 2.864,322 2.263,323 4.847,324 2.673,325 1.686,326 1.825,327 0.286,328 4.906,329 1.65,330 2.787,331 2.138,332 4.542,333 2.541,334 1.659,335 1.78,337 4.074,338 1.447,339 2.636,340 1.874,341 4.181,342 2.357,343 1.404,344 1.615,346 3.504,347 1.321,348 2.329,349 1.828,350 3.99,351 2.229,352 1.23,353 1.294,354 3.004,355 1.224,356 22.067,357 0.46,358 1.687,359 0.035,360 40.25,361 0.839,362 10,363 0.208,364 30.25,365 0.63,366 84.871,367 1.768,368 58.333,369 0.578,370 43.43,371 0.905,372 7.012,373 0.146,374 15.559,375 0.324,376 0.279,377 0.068,378 0.317,379 0.766,380 1.487,381 0.875,382 1.426,383 0.671,384 1.209,385 0.746,386 1.177,387 0.759,388 1.142,389 0.532,390 0.979,391 1.268,392 1.075,393 1.007,394 1.038,395 0.977,396 0.971,397 1.31,398 1.108,399 1.044,400 1.086,401 1.142,402 1.014,403 1.379,404 0.985,405 1.066,406 0.962,407 1.243,408 0.946,409 1.121,410 1.128,411 0.982,412 1.093,413 1.017,414 1.288,415 0.995,416 1.124,417 0.999,418 1.234,419 1.021,420 1.052,421 1.034,422 0.986,423 1.02,424 1.048,425 0.992,426 13.5,427 0.559,428 8,429 7,430 4.835,431 4.075,432 3.128,433 2.25,434 1.476,435 0.996,436 30566,437 77081,438 1.92,439 52.5,440 27,441 5,442 1,443 1,444 10,445 6,446 3,447 1.856,448 1.719,449 3.531,450 -0.386,451 144.729,452 1.433,453 3.038,454 4.812,455 5.764,456 6.036,457 6.056,458 3.11,459 5.418,460 5.542,461 3.769,462 4251.6,463 9.94,464 75951.2,465 672.479,466 1.817,467 5.451,468 0.265,469 0.008,470 0.104,471 0.075,472 0.046,473 0.035,474 0.025,475 0.019,476 0.013,477 0.011,478 0.602,479 0.17,480 0.5,481 2.198,482 275.22,483 -0.025,484 -0.132,485 0.052,486 -0.095,487 -0.063,488 -0.016,489 0.194,490 -0.022,491 0.217,492 -0.007,493 0.145,494 0.094,495 -0.021,496 0.016,497 0.033,498 0.028,499 -0.04,500 0.042,501 -0.061,502 -0.036,503 -0.004,504 -0.037,505 -0.088,506 -0.011,507 -0.028,508 0.05,509 -0.005,510 0.053,511 -0.05,512 0.033,513 0.074,514 -0.07,515 0.048,516 -0.052,517 0.019,518 -0.014,519 0.01,520 0.022,521 -0.072,522 -0.006,523 0.019,524 -0.052,525 0.014,526 -0.031,527 0.019,528 -0.022,529 0.103,530 -0.003,531 3.305,532 6.996,533 0.333,534 64.089,535 1.007,536 1.135,537 4.825,538 23.282,539 0.612,540 3.951,541 4.357,542 4.691,543 5.069,544 8.77} {0 CHEMBL2332552,1 1.167,2 1.415,3 13.92,4 6.483,5 42.032,6 181.956,7 6.579,9 4.735,10 4.846,11 4.171,12 4.182,13 5.739,14 4.153,15 5.372,16 5.55,17 4.622,18 4.598,19 6.396,20 4.558,21 5.7,22 5.882,23 4.838,24 4.822,25 6.737,26 4.789,27 5.88,28 6.064,29 4.981,30 4.968,31 6.931,32 4.936,33 6.002,34 6.184,35 5.082,36 5.07,37 7.118,38 5.038,39 6.073,40 6.259,41 5.17,42 5.164,43 7.209,44 5.121,45 6.195,46 6.394,47 5.148,48 5.214,49 7.36,50 5.15,51 6.2,52 6.429,53 5.088,54 5.217,55 7.325,56 5.129,57 0.059,58 1.386,59 25.648,60 11.251,61 21.431,62 14.732,63 0.837,64 2.242,65 50.875,66 18.316,67 98.616,68 25.166,69 1.49,70 2.874,71 72.545,72 23.098,73 158.669,74 31.803,75 1.742,76 3.371,77 87.347,78 26.852,79 192.467,80 37.079,81 2.541,82 3.723,83 99.818,84 29.796,85 274.492,86 40.946,87 2.346,88 4.11,89 105.744,90 33.272,91 279.072,92 46.187,93 3.237,94 4.408,95 121.089,96 35.854,97 371.666,98 50.21,99 2.489,100 4.475,101 119.777,102 36.963,103 370.135,104 52.9,105 269,106 79,107 0.206,108 0.435,109 0.696,110 0.834,111 0.882,112 0.893,113 3.935,114 1.04,115 -6.41,116 -6.24,117 -5.79,118 35.5,119 9,120 11,121 1,123 1,125 1,126 3,129 5,130 16,131 6,132 18,134 14,135 2,136 20,137 3,139 3,140 8,141 4,142 28,143 1,145 2,146 14,147 7,148 21,149 2,151 4,152 17,153 8,154 26,155 2,157 2,158 25,159 13,160 24,161 1,163 3,164 22,165 5,166 28,167 2,168 2,169 29,170 8,171 27,173 3,174 25,175 5898,176 32.644,177 32.644,178 32.644,179 32.644,180 32.644,181 31.015,182 35.974,183 19.175,184 33.285,185 25.945,186 25.945,187 25.945,188 25.945,189 25.945,190 23.552,191 43.726,192 8.818,193 27.068,194 5.327,195 3.752,196 1.957,197 1.015,198 0.68,199 0.606,200 4.614,201 1432,202 6.595,204 276.523,206 119.98,207 150.234,209 352.642,212 1.886,213 101.079,214 0.25,215 0.33,216 0.33,217 0.7,218 0.17,220 0.4,221 111.5,222 696,223 5.055,224 4.338,225 8.818,226 4.984,227 4.034,228 4.136,229 2.443,230 18.108,231 3.825,232 4.662,233 3.969,234 7.735,235 4.549,236 3.587,237 3.829,238 2.443,239 14.437,240 3.446,241 4.186,242 3.754,243 6.966,244 3.994,245 3.043,246 3.41,247 11.177,248 2.887,249 4.041,250 3.698,251 6.771,252 3.765,253 2.841,254 3.273,255 1.845,256 10.688,257 2.649,258 3.977,259 3.68,260 6.11,261 3.668,262 2.678,263 3.147,264 1.739,265 8.528,266 2.603,267 3.702,268 3.562,269 5.839,270 3.414,271 2.457,272 2.866,273 1.309,274 7.754,275 2.336,276 3.651,277 3.296,278 5.518,279 3.325,280 2.354,281 2.822,282 0.91,283 6.77,284 2.269,285 3.427,286 3.225,287 5.396,288 3.141,289 2.184,290 2.558,291 0.677,292 6.52,293 2.074,294 3.366,295 2.811,296 5.219,297 3.066,298 2.096,299 2.409,300 0.32,301 6.113,302 2.027,303 3.238,304 2.672,305 5.186,306 3.039,307 2.055,308 2.261,309 0.286,310 5.665,311 1.98,312 2.901,313 2.272,314 4.957,315 2.803,316 1.817,317 1.892,318 0.286,319 5.331,320 1.79,321 2.865,322 2.263,323 4.856,324 2.678,325 1.692,326 1.828,327 0.286,328 4.941,329 1.658,330 2.787,331 2.139,332 4.542,333 2.558,334 1.667,335 1.78,337 4.095,338 1.469,339 2.658,340 1.883,341 4.192,342 2.366,343 1.413,344 1.635,346 3.504,347 1.331,348 2.337,349 1.828,350 3.99,351 2.229,352 1.23,353 1.301,354 3.005,355 1.225,356 23.067,357 0.461,358 1.649,359 0.033,360 41.25,361 0.825,362 10,363 0.2,364 31.25,365 0.625,366 90.655,367 1.813,368 60.933,369 0.569,370 44.521,371 0.89,372 6.954,373 0.139,374 16.655,375 0.333,376 0.267,377 0.065,378 0.303,379 0.763,380 1.487,381 0.895,382 1.429,383 0.669,384 1.223,385 0.742,386 1.195,387 0.786,388 1.162,389 0.536,390 1.007,391 1.24,392 1.084,393 0.975,394 1.035,395 0.96,396 0.958,397 1.371,398 1.089,399 1.045,400 1.054,401 1.167,402 0.986,403 1.455,404 0.982,405 1.09,406 0.957,407 1.286,408 0.945,409 1.161,410 1.155,411 1.005,412 1.118,413 1.039,414 1.333,415 1.007,416 1.138,417 1.009,418 1.266,419 1.029,420 1.09,421 1.013,422 0.991,423 0.999,424 1.079,425 0.976,426 13.5,427 0.629,428 8,429 7,430 5.04,431 4.294,432 3.229,433 2.278,434 1.581,435 1.105,436 34124,437 82683,438 1.924,439 53.3,440 32,441 5,442 1,443 1,444 9,445 6,446 3,447 1.865,448 1.729,449 3.588,450 -0.4,451 151.387,452 1.415,453 2.99,454 4.784,455 5.727,456 6.061,457 6.136,458 3.173,459 5.484,460 5.6,461 3.82,462 4680.04,463 10.058,464 86238.5,465 721.337,466 1.802,467 5.515,468 0.255,469 0.008,470 0.101,471 0.073,472 0.046,473 0.036,474 0.025,475 0.019,476 0.013,477 0.011,478 0.586,479 0.17,480 0.5,481 2.23,482 290.368,483 -0.02,484 -0.125,485 0.051,486 -0.09,487 -0.059,488 -0.015,489 0.199,490 -0.034,491 0.2,492 -0.021,493 0.141,494 0.074,495 0.005,497 0.07,498 0.026,499 -0.024,500 0.058,501 -0.062,502 -0.016,503 0.013,504 -0.015,505 -0.087,506 0.013,507 -0.035,508 0.068,509 -0.01,510 0.061,511 -0.054,512 0.035,513 0.076,514 -0.082,515 0.038,516 -0.066,517 0.025,518 -0.028,519 0.008,520 0.014,521 -0.076,522 -0.013,523 0.021,524 -0.057,525 0.008,526 -0.011,527 0.022,528 -0.003,529 0.093,530 0.011,531 3.307,532 7.164,533 0.32,534 70.995,535 1.004,536 1.135,537 5.177,538 26.804,539 0.611,540 3.989,541 4.382,542 4.718,543 5.094,544 7.699} {0 CHEMBL2332553,1 1.176,2 1.423,3 14.923,4 5.694,5 32.417,6 188.629,7 6.613,9 4.774,10 4.883,11 4.214,12 4.207,13 5.782,14 4.183,15 5.411,16 5.587,17 4.652,18 4.615,19 6.439,20 4.581,21 5.725,22 5.905,23 4.86,24 4.837,25 6.763,26 4.809,27 5.899,28 6.08,29 5.003,30 4.991,31 6.953,32 4.958,33 6.032,34 6.22,35 5.107,36 5.094,37 7.134,38 5.059,39 6.103,40 6.29,41 5.203,42 5.176,43 7.241,44 5.139,45 6.209,46 6.404,47 5.186,48 5.226,49 7.382,50 5.172,51 6.218,52 6.439,53 5.139,54 5.243,55 7.348,56 5.163,57 0.081,58 1.429,59 26.619,60 11.578,61 22.226,62 15.134,63 0.958,64 2.287,65 53.119,66 18.618,67 105.059,68 25.569,69 1.65,70 2.913,71 74.589,72 23.354,73 165.069,74 32.144,75 1.956,76 3.432,77 88.904,78 27.488,79 198.383,80 37.967,81 2.575,82 3.815,83 102.504,84 30.786,85 275.785,86 42.642,87 2.634,88 4.176,89 109.303,90 33.408,91 291.286,92 46.719,93 3.507,94 4.447,95 123.193,96 35.794,97 384.452,98 50.2,99 2.706,100 4.551,101 122.12,102 37.487,103 371.245,104 53.522,105 283,106 81,107 0.206,108 0.441,109 0.719,110 0.857,111 0.892,112 0.895,113 3.973,114 1.034,115 -5.87,116 -5.73,117 -5.33,118 35.1,119 9,120 10,121 1,122 2,123 1,125 1,126 3,129 5,130 14,131 6,132 20,134 13,135 2,136 18,137 3,139 3,140 8,141 6,142 26,143 1,145 2,146 15,147 7,148 20,149 2,151 4,152 16,153 9,154 28,155 2,157 1,158 24,159 13,160 23,161 2,163 2,164 20,165 6,166 30,167 2,168 2,169 26,170 8,171 27,173 4,174 20,175 6622,176 34.058,177 34.058,178 34.058,179 34.058,180 34.058,181 32.429,182 38.803,183 20.2,184 34.932,185 26.945,186 26.945,187 26.945,188 26.945,189 26.945,190 24.552,191 46.614,192 9.366,193 28.328,194 5.371,195 3.744,196 1.819,197 0.868,198 0.62,199 0.602,200 4.653,201 1591,202 6.745,204 291.276,206 127.71,207 157.354,209 374.072,212 2.118,213 105.767,214 0.25,215 0.33,216 0.5,217 0.8,218 0.33,220 0.46,221 116.5,222 776,223 5.055,224 4.338,225 8.818,226 4.984,227 4.034,228 4.136,229 2.443,230 18.108,231 3.825,232 4.662,233 3.969,234 7.735,235 4.549,236 3.587,237 3.829,238 2.443,239 14.437,240 3.446,241 4.186,242 3.754,243 6.966,244 3.994,245 3.043,246 3.41,247 11.177,248 2.887,249 4.041,250 3.698,251 6.771,252 3.765,253 2.842,254 3.273,255 1.845,256 10.688,257 2.649,258 3.977,259 3.68,260 6.11,261 3.668,262 2.678,263 3.148,264 1.739,265 8.528,266 2.603,267 3.702,268 3.562,269 5.839,270 3.414,271 2.457,272 2.866,273 1.309,274 7.754,275 2.336,276 3.652,277 3.299,278 5.518,279 3.326,280 2.356,281 2.822,282 0.91,283 6.777,284 2.269,285 3.427,286 3.225,287 5.397,288 3.144,289 2.189,290 2.558,291 0.86,292 6.524,293 2.073,294 3.368,295 2.812,296 5.219,297 3.068,298 2.106,299 2.411,300 0.677,301 6.12,302 2.027,303 3.24,304 2.693,305 5.189,306 3.044,307 2.057,308 2.263,309 0.32,310 5.666,311 1.98,312 2.902,313 2.287,314 4.957,315 2.803,316 1.817,317 1.892,318 0.286,319 5.331,320 1.79,321 2.866,322 2.263,323 4.856,324 2.679,325 1.698,326 1.83,327 0.286,328 4.941,329 1.658,330 2.787,331 2.259,332 4.542,333 2.566,334 1.671,335 1.78,336 0.286,337 4.097,338 1.476,339 2.693,340 2.138,341 4.193,342 2.432,343 1.568,344 1.674,346 3.504,347 1.354,348 2.583,349 1.878,350 3.99,351 2.351,352 1.405,353 1.57,354 3.06,355 1.303,356 23.9,357 0.46,358 1.649,359 0.032,360 42.75,361 0.822,362 10,363 0.192,364 32.75,365 0.63,366 94.155,367 1.811,368 63.7,369 0.574,370 47.382,371 0.911,372 7.485,373 0.144,374 17.124,375 0.329,376 0.258,377 0.063,378 0.293,379 0.778,380 1.519,381 0.889,382 1.458,383 0.677,384 1.233,385 0.826,386 1.183,387 0.812,388 1.149,389 0.568,390 1,391 1.273,392 1.068,393 0.995,394 1.019,395 0.987,396 0.953,397 1.285,398 1.096,399 1.047,400 1.075,401 1.163,402 1.013,403 1.328,404 1.015,405 1.034,406 0.982,407 1.249,408 0.947,409 1.152,410 1.133,411 0.989,412 1.087,413 1.011,414 1.331,415 0.998,416 1.141,417 0.998,418 1.291,419 1.021,420 1.082,421 1.041,422 1.002,423 1.027,424 1.071,425 0.999,426 13.5,427 0.698,428 8,429 7,430 5.04,431 4.294,432 3.326,433 2.397,434 1.639,435 1.121,436 38530,437 95889,438 1.926,439 53.2,440 27,441 9,442 1,443 1,444 9,445 9,446 3,447 1.874,448 1.738,449 3.675,450 -0.394,451 157.954,452 1.423,453 3.05,454 4.975,455 5.927,456 6.175,457 6.193,458 3.288,459 5.393,460 5.654,461 3.905,462 5177.46,463 10.167,464 98687.9,465 754.18,466 1.785,467 5.576,468 0.245,469 0.008,470 0.099,471 0.071,472 0.045,473 0.035,474 0.025,475 0.019,476 0.013,477 0.011,478 0.571,479 0.17,480 0.5,481 2.277,482 306.313,483 -0.023,484 -0.147,485 0.054,486 -0.11,487 -0.06,488 -0.024,489 0.155,490 -0.026,491 0.179,492 -0.013,493 0.127,494 0.074,495 -0.026,496 0.018,497 0.051,498 0.043,499 -0.035,500 0.062,501 -0.032,502 -0.009,503 0.001,504 -0.022,505 -0.08,506 -0.005,507 -0.014,508 0.033,509 0.025,510 0.045,511 -0.041,512 0.044,513 0.074,514 -0.061,515 0.053,516 -0.043,517 0.024,518 -0.005,519 0.002,520 0.035,521 -0.077,522 0.001,523 0.019,524 -0.049,525 0.011,526 -0.023,527 0.011,528 -0.017,529 0.097,530 -0.004,531 3.351,532 7.236,533 0.308,534 79.963,535 1.006,536 1.136,537 4.64,538 21.526,539 0.608,540 4.025,541 4.407,542 4.736,543 5.106,544 7.102} {0 CHEMBL2332554,1 1.071,2 1.387,3 13.333,4 5.52,5 30.472,6 160.305,7 6.805,9 4.603,10 4.705,11 4.072,12 4.06,13 5.632,14 4.039,15 5.226,16 5.397,17 4.5,18 4.462,19 6.293,20 4.427,21 5.543,22 5.718,23 4.692,24 4.676,25 6.577,26 4.646,27 5.701,28 5.875,29 4.835,30 4.813,31 6.756,32 4.787,33 5.843,34 6.017,35 4.951,36 4.907,37 6.987,38 4.885,39 5.888,40 6.068,41 5.004,42 4.971,43 7.044,44 4.939,45 5.958,46 6.141,47 4.968,48 4.997,49 7.225,50 4.944,51 5.979,52 6.201,53 4.879,54 4.977,55 7.143,56 4.9,57 0.077,58 1.192,59 21.503,60 9.965,61 18.098,62 12.628,63 0.855,64 1.923,65 43.166,66 16.153,67 100.047,68 21.62,69 1.383,70 2.453,71 61.222,72 20.313,73 143.513,74 27.049,75 1.49,76 2.84,77 71.822,78 23.427,79 175.309,80 31.161,81 2.522,82 3.143,83 84.725,84 25.807,85 258.467,86 34.311,87 2.138,88 3.376,89 87.228,90 27.949,91 235.769,92 37.618,93 2.872,94 3.522,95 94.871,96 29.238,97 367.754,98 39.591,99 2.359,100 3.536,101 96.802,102 29.704,103 315.368,104 41.451,105 224,106 73,107 0.208,108 0.435,109 0.701,110 0.85,111 0.885,112 0.888,113 3.833,114 1.015,115 -5.6,116 -5.47,117 -5.1,118 36.6,119 8,120 9,121 1,125 1,126 3,129 5,130 14,131 5,132 16,134 13,135 4,136 20,140 8,141 3,142 25,146 13,147 9,148 21,152 16,153 8,154 22,158 22,159 12,160 24,164 18,165 6,166 25,169 22,170 6,171 24,174 19,175 4632,176 29.257,177 29.257,178 29.257,179 29.257,180 29.257,181 27.744,182 32.537,183 16.991,184 29.779,185 23.49,186 23.49,187 23.49,188 23.49,189 23.49,190 21.248,191 39.944,192 7.837,193 24.361,194 5.152,195 3.634,196 1.851,197 0.855,198 0.624,199 0.603,200 4.507,201 1242,202 6.403,203 54.328,204 177.168,205 108.129,206 117.862,209 350.882,210 192.929,212 1.733,213 91.563,214 0.25,215 0.5,216 0.5,217 0.8,218 0.33,219 0.5,220 0.55,221 101,222 600,223 5.215,224 4.65,225 9.025,226 5.136,227 4.192,228 4.284,229 2.523,230 19.324,231 3.95,232 4.677,233 3.993,234 7.735,235 4.56,236 3.596,237 3.873,238 2.443,239 14.449,240 3.463,241 4.187,242 3.756,243 6.867,244 3.994,245 3.043,246 3.409,247 11.105,248 2.887,249 4.039,250 3.706,251 6.722,252 3.673,253 2.682,254 3.274,255 2.443,256 9.957,257 2.645,258 3.769,259 3.68,260 6.104,261 3.561,262 2.605,263 2.91,264 1.739,265 8.479,266 2.476,267 3.703,268 3.565,269 5.838,270 3.415,271 2.458,272 2.866,273 1.111,274 7.747,275 2.337,276 3.53,277 3.401,278 5.504,279 3.265,280 2.274,281 2.651,282 0.91,283 6.603,284 2.232,285 3.423,286 3.22,287 5.302,288 3.115,289 2.15,290 2.552,291 0.88,292 6.222,293 2.051,294 3.316,295 2.875,296 5.173,297 3.056,298 2.058,299 2.35,300 0.286,301 5.63,302 2.021,303 2.913,304 2.444,305 4.94,306 2.802,307 1.815,308 1.894,309 0.286,310 5.041,311 1.789,312 2.879,313 2.262,314 4.849,315 2.684,316 1.699,317 1.868,318 0.286,319 4.94,320 1.662,321 2.787,322 2.147,323 4.541,324 2.58,325 1.64,326 1.779,327 0.14,328 4.094,329 1.512,330 2.777,331 1.878,332 4,333 2.367,334 1.408,335 1.724,337 3.503,338 1.332,339 2.321,340 1.828,341 3.995,342 2.229,343 1.23,344 1.276,346 2.977,347 1.225,348 2.276,349 1.382,350 3.914,351 2.14,352 1.16,353 1.258,354 2.321,355 1.122,356 20.667,357 0.459,358 1.558,359 0.035,360 38.25,361 0.85,362 10,363 0.222,364 28.25,365 0.628,366 74.617,367 1.658,368 54.333,369 0.584,370 39.855,371 0.886,372 6.579,373 0.146,374 14.62,375 0.325,376 0.274,377 0.073,378 0.315,379 0.713,380 1.446,381 0.841,382 1.413,383 0.582,384 1.194,385 0.674,386 1.162,387 0.748,388 1.139,389 0.47,390 0.986,391 1.176,392 1.055,393 0.973,394 1.031,395 0.877,396 0.963,397 1.27,398 1.106,399 1.009,400 1.076,401 1.086,402 0.993,403 1.356,404 0.946,405 1.051,406 0.927,407 1.23,408 0.916,409 1.144,410 1.115,411 0.983,412 1.091,413 1.011,414 1.205,415 1.078,416 1.128,417 1.075,418 1.285,419 1.082,420 1.113,421 0.969,422 0.993,423 0.961,424 1.101,425 0.95,426 12.5,427 0.475,428 7.556,429 6,430 4.345,431 3.832,432 2.909,433 1.97,434 1.343,435 0.804,436 26408,437 68465,438 1.928,439 51.6,440 27,441 5,444 7,445 6,446 3,447 1.841,448 1.725,449 3.516,450 -0.751,451 129.036,452 1.387,453 2.905,454 4.689,455 5.684,456 5.915,457 5.937,458 3.072,459 5.314,460 5.448,461 3.753,462 3715.77,463 9.748,464 64250.3,465 608.142,466 1.826,467 5.358,468 0.26,469 0.008,470 0.108,471 0.072,472 0.046,473 0.036,474 0.026,475 0.019,476 0.014,477 0.011,478 0.601,479 0.17,480 0.5,481 2.269,482 254.253,483 -0.012,484 -0.118,485 0.058,486 -0.099,487 -0.035,488 -0.017,489 0.212,490 -0.025,491 0.208,492 -0.009,493 0.163,494 0.084,495 -0.022,496 0.017,497 0.043,498 0.024,499 -0.044,500 0.046,501 -0.08,502 -0.04,503 0.014,504 -0.028,505 -0.098,506 0.009,507 -0.008,508 0.083,509 0.007,510 0.079,511 -0.074,512 0.051,513 0.043,514 -0.064,515 0.041,516 -0.057,517 0.006,518 -0.015,519 0.054,520 -0.052,521 -0.089,522 -0.067,523 0.049,524 -0.106,525 -0.013,526 0.011,527 0.019,528 0.015,529 0.052,530 0.024,531 2.694,532 6.358,533 0.311,534 59.837,535 1.009,536 1.132,537 4.37,538 19.097,539 0.616,540 3.892,541 4.304,542 4.635,543 5.004,544 7.886} {0 CHEMBL96926,1 1.117,2 1.396,3 13.37,4 4.754,5 22.597,6 163.815,7 6.78,9 4.628,10 4.731,11 4.076,12 4.066,13 5.695,14 4.046,15 5.25,16 5.418,17 4.531,18 4.481,19 6.353,20 4.45,21 5.598,22 5.766,23 4.774,24 4.717,25 6.777,26 4.697,27 5.797,28 5.971,29 4.897,30 4.863,31 6.942,32 4.84,33 5.907,34 6.086,35 4.994,36 4.95,37 7.096,38 4.928,39 5.955,40 6.132,41 5.077,42 5.019,43 7.202,44 4.993,45 6.057,46 6.243,47 5.025,48 5.05,49 7.362,50 4.997,51 6.051,52 6.276,53 4.94,54 5.023,55 7.285,56 4.949,57 0.139,58 1.214,59 22.343,60 10.119,61 30.947,62 12.877,63 0.895,64 1.96,65 44.343,66 16.423,67 115.404,68 22.111,69 1.656,70 2.548,71 65.076,72 21.017,73 220.518,74 28.254,75 2.035,76 2.998,77 80.233,78 24.613,79 265.103,80 33.248,81 2.736,82 3.28,83 90.727,84 26.929,85 324.049,86 36.492,87 2.517,88 3.529,89 93.867,90 29.126,91 331.417,92 39.712,93 3.515,94 3.721,95 105.972,96 30.813,97 468.527,98 42.511,99 2.732,100 3.684,101 104.584,102 30.913,103 420.607,104 43.896,105 280,106 72,107 0.208,108 0.45,109 0.711,110 0.857,111 0.891,112 0.894,113 3.854,114 1.018,115 -4.88,116 -4.79,117 -4.5,118 35.4,119 8,120 9,121 1,125 1,126 3,129 5,130 14,131 5,132 15,133 1,134 13,135 1,136 18,137 4,138 1,139 3,140 8,141 3,142 23,143 2,145 4,146 13,147 7,148 18,149 2,151 5,152 16,153 6,154 21,155 4,157 4,158 22,159 11,160 22,161 3,163 3,164 18,165 4,166 23,167 3,168 4,169 22,170 6,171 21,172 2,173 5,174 19,175 4832,176 29.412,177 29.412,178 29.412,179 29.412,180 29.412,181 27.899,182 31.866,183 17.083,184 29.907,185 23.451,186 23.451,187 23.451,188 23.451,189 23.451,190 21.207,191 37.651,192 7.864,193 24.28,194 5.189,195 3.562,196 1.814,197 0.829,198 0.605,199 0.584,200 4.521,201 1243,202 6.403,204 191.447,206 128.607,209 380.237,212 1.733,213 107.617,214 0.5,215 0.5,216 0.5,217 0.8,218 0.33,220 0.52,221 104,222 615,223 5.036,224 4.447,225 8.752,226 4.958,227 4.001,228 4.141,229 2.515,230 17.674,231 3.821,232 4.651,233 3.988,234 7.73,235 4.541,236 3.576,237 3.82,238 2.443,239 14.401,240 3.443,241 4.187,242 3.756,243 6.856,244 3.994,245 3.043,246 3.409,247 11.086,248 2.887,249 4.038,250 3.709,251 6.719,252 3.674,253 2.69,254 3.273,255 2.443,256 9.941,257 2.646,258 3.814,259 3.68,260 6.1,261 3.63,262 2.669,263 2.94,264 1.739,265 8.477,266 2.536,267 3.702,268 3.572,269 5.837,270 3.414,271 2.456,272 2.866,273 1.066,274 7.742,275 2.337,276 3.567,277 3.367,278 5.501,279 3.288,280 2.302,281 2.693,282 0.91,283 6.611,284 2.248,285 3.424,286 3.221,287 5.278,288 3.102,289 2.136,290 2.554,291 0.38,292 6.188,293 2.043,294 3.295,295 2.848,296 5.148,297 3.057,298 2.059,299 2.327,300 0.286,301 5.607,302 2.021,303 2.902,304 2.458,305 4.935,306 2.804,307 1.817,308 1.89,309 0.286,310 4.994,311 1.79,312 2.881,313 2.27,314 4.843,315 2.681,316 1.692,317 1.853,318 0.286,319 4.769,320 1.662,321 2.787,322 2.147,323 4.541,324 2.529,325 1.593,326 1.781,328 4.057,329 1.464,330 2.752,331 1.91,332 3.995,333 2.367,334 1.41,335 1.698,337 3.503,338 1.332,339 2.339,340 1.828,341 3.914,342 2.229,343 1.23,344 1.299,346 2.991,347 1.224,348 2.276,349 1.539,350 3.771,351 2.162,352 1.182,353 1.258,354 2.324,355 1.142,356 21,357 0.457,358 1.68,359 0.037,360 38.25,361 0.832,362 10,363 0.217,364 28.25,365 0.614,366 79.008,367 1.718,368 56.4,369 0.587,370 43.634,371 0.949,372 6.688,373 0.145,374 14.804,375 0.322,376 0.302,377 0.071,378 0.31,379 0.766,380 1.436,381 0.875,382 1.407,383 0.684,384 1.202,385 0.669,386 1.201,387 0.743,388 1.175,389 0.528,390 1.005,391 1.127,392 1.105,393 0.958,394 1.078,395 0.909,396 0.989,397 1.308,398 1.083,399 1.052,400 1.058,401 1.132,402 0.998,403 1.311,404 0.961,405 1.038,406 0.941,407 1.172,408 0.922,409 1.117,410 1.145,411 0.98,412 1.121,413 1.03,414 1.236,415 1.044,416 1.148,417 1.043,418 1.258,419 1.069,420 1.085,421 0.969,422 0.977,423 0.96,424 1.049,425 0.943,426 13,427 0.485,428 8,429 6.528,430 4.71,431 4.012,432 3.083,433 2.004,434 1.372,435 0.83,436 26503,437 72474,438 1.872,439 52.1,440 27,441 5,443 2,444 7,445 6,446 3,447 1.846,448 1.668,449 3.506,450 0.127,451 133.97,452 1.396,453 3.023,454 4.771,455 5.756,456 5.98,457 6.001,458 3.071,459 5.263,460 5.48,461 3.75,462 3881.52,463 9.814,464 67729.6,465 632.156,466 1.826,467 5.379,468 0.271,469 0.008,470 0.111,471 0.073,472 0.048,473 0.037,474 0.026,475 0.019,476 0.014,477 0.01,478 0.617,479 0.17,480 0.63,481 2.254,482 261.017,483 -0.042,484 -0.076,485 0.031,486 -0.062,487 -0.069,488 -0.006,489 0.195,490 -0.034,491 0.208,492 -0.015,493 0.131,494 0.084,495 0.026,496 -0.011,497 0.061,498 -0.003,499 0.023,500 0.032,501 -0.077,502 -0.025,503 -0.015,504 -0.018,505 -0.089,506 -0.003,507 -0.024,508 0.072,509 0.013,510 0.072,511 -0.063,512 0.055,513 0.06,514 -0.082,515 0.045,516 -0.074,517 0.013,518 -0.026,519 0.034,520 -0.03,521 -0.1,522 -0.047,523 0.019,524 -0.1,525 -0.007,526 0.01,527 0.033,528 0.015,529 0.073,530 0.032,531 3.824,532 6.375,533 0.283,534 60.395,535 1.011,536 1.134,537 3.653,538 13.345,539 0.609,540 3.892,541 4.29,542 4.605,543 4.934,544 9.699}