"molecule_id","CATS2D_02_AA","CATS2D_02_AL","CATS2D_03_AL","CATS2D_05_AA","Chi0_EA.dm.","CIC0","CSI","ECC","Eig14_AEA.dm.","Eta_B","GATS2e","GATS2m","GGI1","MATS1e","MATS1m","MATS6i","MDDD","MSD","P_VSA_e_1","P_VSA_LogP_2","P_VSA_LogP_7","P_VSA_m_1","P_VSA_MR_1","P_VSA_MR_5","P_VSA_p_1","P_VSA_s_2","P_VSA_v_1","S2K","SIC0","SpMin6_Bh.m.","SpMin7_Bh.m.","TIC2","DECC","ATS1s","ATS2s","ATSC2v","Eig11_EA","Eig15_AEA.dm.","Eta_epsi","GMTIV","IAC","IDMT","ISIZ","nAT","ON0","P_VSA_i_3","S1K","SAtot","SdO","Se","Si","SM05_AEA.dm.","SMTIV","SpMax7_Bh.i.","TIC0","TIC5","UNIP","VvdwMG","VvdwZAZ","Vx","X0","X0sol","C.006","CATS2D_04_NL","Eig08_AEA.dm.","Eig12_AEA.dm.","SpMaxA_EA.bo.","GATS5p","H.047","MATS3v","MATS5p","MATS6e","N.","AECC","GATS2s","HVcpx","ICR","IDE","MATS8s","ATSC1m","ATSC1v","nH","ON0V","SPI","TIC3","TIC4","ATSC2m","Chi1_EA.dm.","Eig11_EA.dm.","Eig12_EA.dm.","Eig15_EA.dm.","GATS5v","MATS7s","PHI","P_VSA_MR_2","P_VSA_MR_7","S3K","SpAD_EA.dm.","SpDiam_AEA.ed.","AMR","ATS1e","ATS1i","ATS1m","ATS1p","ATS1v","ATS3m","ATS3p","ATS3s","ATS3v","ATS4e","ATS4i","ATS4p","ATS4s","ATS4v","ATS5m","ATS5s","ATS6s","ATSC1i","ATSC1p","ATSC2p","ATSC3i","ATSC3p","ATSC4i","ATSC4m","ATSC4p","ATSC4v","ATSC5m","ATSC5p","ATSC5v","BID","Chi0_AEA.bo.","Chi0_AEA.dm.","Chi0_AEA.ed.","Chi0_AEA.ri.","Chi0_EA","Chi0_EA.bo.","Chi0_EA.ed.","Chi0_EA.ri.","Chi1_EA.ed.","CID","DELS","Dz","Eig03_AEA.dm.","Eig04_AEA.ri.","Eig04_EA","Eig04_EA.ri.","Eig06_EA.bo.","Eig11_AEA.ri.","Eig11_EA.bo.","Eig11_EA.ed.","Eig11_EA.ri.","Eig12_AEA.bo.","Eig12_EA.bo.","Eig13_AEA.bo.","Eig13_AEA.ri.","Eig13_EA","Eig13_EA.bo.","Eig13_EA.ri.","Eta_alpha","Eta_beta","Eta_C","Eta_F","GGI10","GGI4","GMTI","HDcpx","IDDM","IDET","IDM","IVDM","LPRS","MAXDP","MW","nBT","nC","nSK","ON1","piPC01","piPC02","piPC05","Pol","Psi_e_0","Psi_e_1","Psi_e_A","Psi_i_0","Psi_i_A","Psi_i_s","S0K","SCBO","SdNH","SM02_AEA.bo.","SM02_EA.bo.","SM03_AEA.bo.","SM04_EA.bo.","SM06_AEA.ri.","SM07_AEA.dm.","SM12_AEA.bo.","SMTI","Sp","SpAD_AEA.ed.","SpAD_EA.bo.","SpDiam_AEA.dm.","SpMax1_Bh.v.","SpMax6_Bh.m.","SpMax6_Bh.p.","SpMax6_Bh.v.","SpMax7_Bh.v.","SpMaxA_AEA.bo.","SpMaxA_AEA.ed.","SpMaxA_AEA.ri.","SpMaxA_EA","SpMaxA_EA.ed.","SpMaxA_EA.ri.","SpMin2_Bh.e.","SpMin2_Bh.i.","SpMin4_Bh.e.","SpMin4_Bh.i.","SpMin4_Bh.p.","SpMin4_Bh.v.","SpMin5_Bh.e.","SpMin6_Bh.e.","SpMin6_Bh.i.","SpMin6_Bh.v.","SpMin7_Bh.e.","SpMin7_Bh.i.","SpMin7_Bh.p.","SpMin7_Bh.v.","SssNH","SsssN","Sv","TIC1","VAR","X0v","X1","X1Mad","X1Per","X1sol","X2","X2sol","XMOD","Xu","ZM1Kup","ZM1MulPer","ZM1Per","ZM1V","ZM2Kup","ZM2MulPer","ZM2V","ATSC8s","ATS2i","ON1V","MATS6p","P_VSA_s_3","AAC","ALOGP","ALOGP2","AMW","ARR","ATS2e","ATS2m","ATS2p","ATS2v","ATS3e","ATS3i","ATS4m","ATS5e","ATS5i","ATS5p","ATS5v","ATS6e","ATS6i","ATS6m","ATS6p","ATS6v","ATS7e","ATS7i","ATS7m","ATS7p","ATS7s","ATS7v","ATS8e","ATS8i","ATS8m","ATS8p","ATS8s","ATS8v","ATSC1e","ATSC1s","ATSC2e","ATSC2i","ATSC2s","ATSC3e","ATSC3m","ATSC3s","ATSC3v","ATSC4e","ATSC4s","ATSC5e","ATSC5i","ATSC5s","ATSC6e","ATSC6i","ATSC6m","ATSC6p","ATSC6s","ATSC6v","ATSC7e","ATSC7i","ATSC7m","ATSC7p","ATSC7s","ATSC7v","ATSC8e","ATSC8i","ATSC8m","ATSC8p","ATSC8v","BAC","BBI","BIC0","BIC1","BIC2","BIC3","BIC4","BIC5","BLI","BLTA96","BLTD48","BLTF96","C.","C.001","C.002","C.003","C.005","C.008","C.009","C.015","C.016","C.024","C.025","C.028","C.033","C.034","C.040","C.041","C.042","CATS2D_01_AN","CATS2D_01_DN","CATS2D_01_LL","CATS2D_01_NL","CATS2D_02_AN","CATS2D_02_DA","CATS2D_02_DD","CATS2D_02_DL","CATS2D_02_DN","CATS2D_02_LL","CATS2D_02_NL","CATS2D_03_AA","CATS2D_03_DA","CATS2D_03_DD","CATS2D_03_DL","CATS2D_03_DN","CATS2D_03_LL","CATS2D_03_NL","CATS2D_04_AA","CATS2D_04_AL","CATS2D_04_AN","CATS2D_04_DA","CATS2D_04_DD","CATS2D_04_DL","CATS2D_04_DN","CATS2D_04_LL","CATS2D_05_AL","CATS2D_05_AN","CATS2D_05_DA","CATS2D_05_DD","CATS2D_05_DL","CATS2D_05_DN","CATS2D_05_LL","CATS2D_05_NL","CATS2D_06_AA","CATS2D_06_AL","CATS2D_06_AN","CATS2D_06_DA","CATS2D_06_DD","CATS2D_06_DL","CATS2D_06_DN","CATS2D_06_LL","CATS2D_06_NL","CATS2D_06_NN","CATS2D_07_AA","CATS2D_07_AL","CATS2D_07_AN","CATS2D_07_DA","CATS2D_07_DD","CATS2D_07_DL","CATS2D_07_DN","CATS2D_07_LL","CATS2D_07_NL","CATS2D_08_AA","CATS2D_08_AL","CATS2D_08_AN","CATS2D_08_DA","CATS2D_08_DD","CATS2D_08_DL","CATS2D_08_DN","CATS2D_08_LL","CATS2D_08_NL","CATS2D_09_AA","CATS2D_09_AL","CATS2D_09_AN","CATS2D_09_DA","CATS2D_09_DD","CATS2D_09_DL","CATS2D_09_DN","CATS2D_09_LL","CATS2D_09_NL","CENT","Chi1_AEA.bo.","Chi1_AEA.dm.","Chi1_AEA.ed.","Chi1_AEA.ri.","Chi1_EA","Chi1_EA.bo.","Chi1_EA.ri.","CIC1","CIC2","CIC3","CIC4","CIC5","CMC.80","DBI","D.Dtr05","D.Dtr06","D.Dtr09","DLS_01","DLS_02","DLS_03","DLS_04","DLS_06","DLS_07","DLS_cons","Eig01_AEA.bo.","Eig01_AEA.dm.","Eig01_AEA.ed.","Eig01_AEA.ri.","Eig01_EA","Eig01_EA.bo.","Eig01_EA.dm.","Eig01_EA.ed.","Eig01_EA.ri.","Eig02_AEA.bo.","Eig02_AEA.dm.","Eig02_AEA.ed.","Eig02_AEA.ri.","Eig02_EA","Eig02_EA.bo.","Eig02_EA.dm.","Eig02_EA.ed.","Eig02_EA.ri.","Eig03_AEA.bo.","Eig03_AEA.ed.","Eig03_AEA.ri.","Eig03_EA","Eig03_EA.bo.","Eig03_EA.dm.","Eig03_EA.ed.","Eig03_EA.ri.","Eig04_AEA.bo.","Eig04_AEA.dm.","Eig04_AEA.ed.","Eig04_EA.bo.","Eig04_EA.dm.","Eig04_EA.ed.","Eig05_AEA.bo.","Eig05_AEA.dm.","Eig05_AEA.ed.","Eig05_AEA.ri.","Eig05_EA","Eig05_EA.bo.","Eig05_EA.dm.","Eig05_EA.ed.","Eig05_EA.ri.","Eig06_AEA.bo.","Eig06_AEA.dm.","Eig06_AEA.ed.","Eig06_AEA.ri.","Eig06_EA","Eig06_EA.dm.","Eig06_EA.ed.","Eig06_EA.ri.","Eig07_AEA.bo.","Eig07_AEA.dm.","Eig07_AEA.ed.","Eig07_AEA.ri.","Eig07_EA","Eig07_EA.bo.","Eig07_EA.dm.","Eig07_EA.ed.","Eig07_EA.ri.","Eig08_AEA.bo.","Eig08_AEA.ed.","Eig08_AEA.ri.","Eig08_EA","Eig08_EA.bo.","Eig08_EA.dm.","Eig08_EA.ed.","Eig08_EA.ri.","Eig09_AEA.bo.","Eig09_AEA.dm.","Eig09_AEA.ed.","Eig09_AEA.ri.","Eig09_EA","pXC50"
{1 1,2 3,3 7,4 8,5 36.164,6 4.745,7 1376,8 687,9 2.043,10 1.467,11 0.49,12 0.819,13 12,14 -0.143,15 -0.017,16 0.039,17 59.285,18 8.597,19 364.904,20 125.967,21 364.904,22 364.904,23 258.964,24 184.475,25 364.904,26 364.904,27 364.904,28 19.663,29 0.267,30 1.738,31 1.711,32 449.472,33 2.133,34 5.804,35 6.411,36 16.781,37 1.818,38 1.974,39 57.167,40 123056,41 154.051,42 85723.8,43 576.34,44 89,45 28.333,46 651.43,47 40.085,48 934.783,49 101.233,50 91.327,51 102.222,52 1.818,53 65939,54 3.61,55 154.051,56 532.076,57 255,58 340.144,59 629.86,60 821.711,61 35.966,62 35.966,63 1,64 1,65 3.492,66 2.143,67 0.072,68 0.995,69 18,70 -0.042,71 0.012,72 -0.043,73 10.1,74 14.313,75 0.48,76 3.716,77 3.194,78 3.935,79 0.099,80 18.311,81 9.501,82 41,83 15.767,84 36.184,85 507.321,86 524.076,87 34.799,88 33.174,89 0.322,90 0.262,91 0.102,92 0.977,93 -0.118,94 16.421,95 392.466,97 13.517,98 38.23,99 6.464,100 164.475,101 4.57,102 4.702,103 4.093,104 3.948,105 3.969,106 4.597,107 4.541,108 6.704,109 4.515,110 5.61,111 5.815,112 4.629,113 6.93,114 4.618,115 4.866,116 7.249,117 7.058,118 1.28,119 6.682,120 11.271,121 2.317,122 14.479,123 2.513,124 64.318,125 16.256,126 24.235,127 70.113,128 17.676,129 27.285,130 3.895,131 30.766,132 30.766,133 30.766,134 30.766,135 30.766,136 28.666,137 18.229,138 31.204,139 8.574,140 4.557,141 111.048,142 110.5,143 3.801,144 3.653,145 2.667,146 2.62,147 3.004,148 2.794,149 2.096,150 4.912,151 1.756,152 2.895,153 1.965,154 2.56,155 2.354,156 1.382,157 1.506,158 1.337,159 21.433,160 51,161 58.178,162 64.301,163 0.65,164 3.431,165 33622,166 1.853,167 5.556,168 4438.15,169 9.937,170 5.471,171 281.506,172 6.924,173 675.79,174 90,175 29,176 48,177 10.861,178 4.127,179 4.538,180 5.363,181 74,182 18.356,183 8.238,184 8.434,185 32.054,186 2.934,187 140.833,188 264.078,189 61,190 7.782,191 5.378,192 5.226,193 6.543,194 7.096,195 4.912,196 1.382,197 2.667,198 34358,199 54.779,200 76.04,201 85.255,202 5.946,203 3.877,204 3.5,205 3.376,206 3.394,207 3.361,208 0.087,209 0.136,210 0.084,211 0.064,212 0.215,213 0.062,214 1.78,215 1.73,216 1.654,217 1.604,218 1.894,219 1.876,220 1.575,221 1.548,222 1.494,223 1.791,224 1.472,225 1.406,226 1.74,227 1.734,228 16.311,229 1.038,230 53.769,231 333.774,232 318,233 26.624,234 22.619,235 21.32,236 11.843,237 22.619,238 20.585,239 20.585,240 145.452,241 40.824,242 900.492,243 840.353,244 1061.61,245 768,246 707.335,247 700.92,248 655,249 634.859,250 5.289,251 4.924,252 0.002,253 49.482,254 1.731,255 -1.763,256 3.107,257 7.593,258 0.122,259 5.106,260 4.456,261 4.33,262 4.313,263 5.462,264 5.672,265 4.71,266 5.693,267 5.897,268 4.717,269 4.704,270 5.782,271 5.999,272 4.863,273 4.835,274 4.798,275 5.903,276 6.119,277 4.962,278 4.929,279 7.154,280 4.897,281 5.983,282 6.195,283 5.067,284 4.975,285 7.463,286 4.947,287 0.366,288 51.961,289 1.071,290 1.891,291 140.936,292 1.725,293 54.2,294 241.551,295 21.974,296 2.124,297 342.812,298 2.911,299 2.754,300 531.203,301 2.487,302 3.08,303 76.126,304 20.399,305 391.933,306 30.922,307 2.654,308 3.344,309 86.674,310 23.311,311 409.198,312 34.78,313 3.679,314 3.516,315 95.251,316 24.443,317 36.924,318 213,319 66,320 0.259,321 0.562,322 0.757,323 0.854,324 0.883,325 0.896,326 0.912,327 0.59,328 0.41,329 0.16,330 32.6,331 1,332 5,334 2,335 5,339 5,340 1,344 7,345 2,347 2,348 2,349 8,352 8,353 4,354 7,355 2,356 8,357 2,358 1,359 6,360 3,361 6,363 5,366 10,367 4,368 4,369 4,370 3,371 2,372 3,373 9,374 1,375 8,376 3,377 8,379 3,380 1,381 3,382 11,384 8,385 1,386 10,387 1,388 4,389 3,390 1,391 1,392 12,393 4,394 4,395 4,396 9,397 3,398 6,399 2,400 6,401 10,402 2,403 11,404 4,405 9,406 2,407 10,408 3,409 4,410 9,411 1,412 11,413 4,414 10,416 7,417 4,418 5014,419 24.016,420 24.016,421 24.016,422 24.016,423 24.016,424 20.469,425 24.57,426 2.725,427 1.425,428 0.776,429 0.587,430 0.497,432 5,434 138.203,436 0.25,437 0.33,438 0.33,439 0.6,440 0.33,441 0.5,442 0.48,443 4.258,444 3.946,445 6.662,446 4.094,447 3.124,448 3.505,449 2.376,450 10.536,451 3.026,452 4.021,453 3.825,454 6.105,455 3.838,456 2.853,457 3.35,458 2.376,459 8.822,460 2.797,461 4.016,462 6.023,463 3.826,464 2.84,465 3.188,466 2.021,467 8.624,468 2.791,469 3.891,470 3.708,471 5.912,472 3.167,473 1.967,474 8.175,475 3.838,476 3.606,477 5.824,478 3.575,479 2.577,480 3.029,481 1.925,482 7.821,483 2.565,484 3.821,485 3.551,486 5.304,487 3.474,488 2.535,489 1.906,490 6.796,491 2.378,492 3.687,493 3.51,494 5.298,495 3.377,496 2.377,497 2.867,498 1.888,499 6.785,500 2.369,501 3.496,502 5.002,503 3.15,504 2.125,505 2.657,506 1.668,507 5.805,508 2.157,509 3.445,510 2.772,511 4.94,512 3.076,513 2.057,514 4.481}
{0 CHEMBL445236,1 2,2 7,3 7,4 8,5 38.788,6 4.768,7 1395,8 668,9 2.086,10 1.409,11 0.547,12 0.855,13 10.5,14 -0.136,15 0.005,16 0.112,17 60.811,18 8.318,19 388.446,20 105.314,21 353.133,22 388.446,23 270.735,24 191.983,25 388.446,26 388.446,27 388.446,28 17.195,29 0.266,30 1.747,31 1.692,32 452.07,33 2.09,34 5.761,35 6.374,36 18.238,37 1.83,38 1.816,39 57.1,40 116642,41 155.159,42 82811.1,43 584.267,44 90,45 26.667,46 649.828,47 37.251,48 898.68,49 91.168,50 92.101,51 103.511,52 1.83,53 63087,54 3.6,55 155.159,56 557.512,57 252,58 334.01,59 612.63,60 806.744,61 34.957,62 34.957,63 2,65 2.81,66 2.238,67 0.07,68 0.999,69 9,70 -0.003,71 0.005,72 0.014,73 11.1,74 13.917,75 0.499,76 3.652,77 3.171,78 3.895,79 0.106,80 19.148,81 9.966,82 42,83 15.333,84 32.184,85 522.983,86 552.757,87 37.673,88 38.029,89 0.339,90 0.237,91 0.031,92 1.009,93 -0.052,94 13.344,95 336.409,96 16.786,97 9.984,98 35.174,99 6.618,100 163.053,101 4.6,102 4.733,103 4.13,104 3.985,105 4.004,106 4.614,107 4.595,108 6.682,109 4.555,110 5.633,111 5.842,112 4.676,113 6.901,114 4.665,115 4.895,116 7.152,117 7.06,118 1.345,119 6.822,120 11.983,121 2.444,122 15.537,123 2.634,124 65.564,125 16.467,126 25.476,127 73.671,128 18.03,129 27.949,130 3.895,131 31.396,132 31.396,133 31.396,134 31.396,135 31.396,136 29.604,137 18.554,138 31.95,139 8.806,140 4.577,141 110.251,142 110,143 3.788,144 3.62,145 2.639,146 2.591,147 2.903,148 2.81,149 2.048,150 4.575,151 1.769,152 2.82,153 1.819,154 2.665,155 2.464,156 1.469,157 1.668,158 1.454,159 21.5,160 49,161 62.423,162 56.94,163 0.649,164 3.175,165 35023,166 1.854,167 5.553,168 4393.67,169 9.935,170 5.488,171 279.766,172 6.931,173 674.81,174 93,175 29,176 48,177 10.611,178 4.135,179 4.557,180 5.298,181 75,182 18.395,183 8.451,184 8.281,185 32.966,186 2.781,187 133.5,188 268.078,189 61.5,190 7.768,191 5.413,192 5.244,193 6.571,194 7.107,195 4.575,196 1.469,197 2.639,198 34509,199 55.33,200 79.423,201 87.797,202 5.835,203 3.854,204 3.54,205 3.396,206 3.431,207 3.361,208 0.086,209 0.136,210 0.083,211 0.064,212 0.228,213 0.061,214 1.745,215 1.697,216 1.668,217 1.618,218 1.872,219 1.87,220 1.566,221 1.541,222 1.484,223 1.762,224 1.465,225 1.406,226 1.711,227 1.704,228 12.912,229 2.283,230 54.076,231 330.755,232 292,233 26.491,234 22.849,235 21.544,236 12.579,237 22.849,238 21.08,239 21.08,240 146.658,241 40.591,242 875.714,243 815.074,244 1048.75,245 750,246 717.589,247 705.98,248 665,249 602.404,250 5.366,251 5.404,252 0.04,253 60.816,254 1.724,255 -2.604,256 6.779,257 7.498,258 0.098,259 5.183,260 4.523,261 4.413,262 4.393,263 5.548,264 5.776,265 4.764,266 5.746,267 5.948,268 4.782,269 4.77,270 5.855,271 6.076,272 4.962,273 4.921,274 4.882,275 5.974,276 6.188,277 5.065,278 5.024,279 7.21,280 4.991,281 6.026,282 6.256,283 5.016,284 4.998,285 7.385,286 4.942,287 0.333,288 48.194,289 1.003,290 2.075,291 116.199,292 1.783,293 60.515,294 237.347,295 24.231,296 1.951,297 315.145,298 2.728,299 2.962,300 464.298,301 2.557,302 3.36,303 82,304 22.193,305 345.812,306 33.832,307 2.724,308 3.699,309 92.202,310 24.768,311 416.95,312 37.798,313 3.555,314 3.599,315 100.474,316 25.352,317 39.58,318 141,319 71,320 0.258,321 0.549,322 0.75,323 0.868,324 0.918,325 0.925,326 0.933,327 0.45,328 0.27,329 0.04,330 32.2,331 1,332 9,335 5,336 1,341 1,342 1,344 7,345 1,346 1,347 1,348 1,349 4,350 1,352 7,353 3,354 7,356 1,357 1,358 2,359 7,360 1,361 8,364 1,365 1,366 11,368 3,369 1,370 9,372 1,373 6,375 6,376 2,377 8,378 1,379 5,381 4,382 10,383 1,384 11,385 4,386 3,387 1,388 7,391 1,392 14,393 1,394 6,395 4,396 4,398 5,400 9,401 8,402 1,403 10,404 3,405 10,407 7,408 2,409 2,410 9,411 2,412 7,413 2,414 7,416 6,417 1,418 4574,419 25.129,420 25.129,421 25.129,422 25.129,423 25.129,424 22.084,425 25.971,426 2.817,427 1.469,428 0.681,429 0.35,430 0.297,432 5,433 302.929,436 0.25,437 0.33,438 0.33,439 0.6,440 0.17,442 0.38,443 4.38,444 4.016,445 6.938,446 4.236,447 3.279,448 3.565,449 2.341,450 11.626,451 3.136,452 4.259,453 3.931,454 6.73,455 4.107,456 3.142,457 3.451,458 2.035,459 10.868,460 3.027,461 4.038,462 6.172,463 3.859,464 2.873,465 3.391,466 2.005,467 9.074,468 2.823,469 3.923,470 3.605,471 5.965,472 3.188,473 1.977,474 8.341,475 3.788,476 3.598,477 5.924,478 3.556,479 2.561,480 2.992,481 1.914,482 8.16,483 2.543,484 3.749,485 3.591,486 5.376,487 3.436,488 2.492,489 1.913,490 6.899,491 2.355,492 3.693,493 3.544,494 5.245,495 3.355,496 2.39,497 2.87,498 1.909,499 6.547,500 2.297,501 3.545,502 5.203,503 3.223,504 2.218,505 2.706,506 1.124,507 6.077,508 2.204,509 3.294,510 2.769,511 5.054,512 2.99,513 2.024,514 8.469}
{0 CHEMBL449892,1 1,2 3,3 6,4 6,5 32.383,6 4.688,7 1218,8 623,9 1.566,10 1.347,11 0.485,12 0.816,13 11,14 -0.137,15 -0.021,16 0.061,17 63.864,18 9.261,19 364.904,20 105.422,21 364.904,22 364.904,23 258.964,24 172.755,25 364.904,26 364.904,27 364.904,28 19.53,29 0.267,30 1.715,31 1.662,32 435.206,33 2.166,34 5.731,35 6.33,36 15.758,37 1.484,38 1.559,39 52.9,40 106261,41 143.166,42 74812.6,43 536.955,44 84,45 26.667,46 626.285,47 38.298,48 893.213,49 85.188,50 85.898,51 96.514,52 1.484,53 58017,54 3.506,55 143.166,56 499.935,57 227,58 320.489,59 590.47,60 773.754,61 33.397,62 33.397,63 1,64 2,65 2.772,66 2.084,67 0.079,68 1.019,69 17,70 -0.052,71 -0.016,72 -0.039,73 9.5,74 14.159,75 0.468,76 3.766,77 3.234,78 4.036,79 0.127,80 17.833,81 9.212,82 40,83 15.267,84 34.991,85 488.425,86 499.935,87 33.235,88 29.189,89 0.22,90 0.198,92 1.001,93 -0.158,94 16.999,95 367.321,97 14.542,98 33.781,99 6.442,100 153.711,101 4.498,102 4.633,103 3.992,104 3.869,105 3.882,106 4.427,107 4.408,108 6.563,109 4.372,110 5.458,111 5.673,112 4.474,113 6.756,114 4.447,115 4.624,116 7.019,117 6.881,118 1.176,119 6.383,120 10.451,121 2.019,122 12.878,123 2.133,124 55.998,125 14.094,126 21.6,127 60.495,128 15.085,129 23.464,130 3.81,131 27.957,132 27.957,133 27.957,134 27.957,135 27.957,136 25.934,137 16.776,138 28.361,139 7.885,140 4.46,141 91.969,142 101,143 3.711,144 3.537,145 2.543,146 2.529,147 2.838,148 2.484,149 1.95,150 3.332,151 1.482,152 2.54,153 1.5,154 2.505,155 2.227,156 1.236,157 1.494,158 1.208,159 19.7,160 46.25,161 49.892,162 53.918,163 0.521,164 2.951,165 28918,166 1.831,167 5.427,168 3818.19,169 9.664,170 5.339,171 256.978,172 6.543,173 620.75,174 84,175 27,176 44,177 10.083,178 4.025,179 4.425,180 5.195,181 62,182 16.618,183 7.148,184 8.428,185 29.293,186 2.928,187 128.833,188 236.215,189 55,190 7.728,191 5.26,192 5.112,193 6.424,194 6.977,195 3.332,196 1.236,197 2.543,198 30185,199 51.318,200 67.795,201 76.368,202 5.942,203 3.872,204 3.455,205 3.325,206 3.36,207 3.253,208 0.096,209 0.151,210 0.093,211 0.071,212 0.237,213 0.068,214 1.78,215 1.731,216 1.597,217 1.539,218 1.87,219 1.839,220 1.57,221 1.485,222 1.416,223 1.76,224 1.39,225 1.344,226 1.656,227 1.647,228 14.144,229 1.006,230 50.033,231 316.753,232 282,233 24.931,234 20.653,235 19.467,236 10.829,237 20.653,238 18.687,239 18.687,240 132.669,241 38.965,242 806.423,243 753.867,244 948.09,245 688,246 627.726,247 623.485,248 581,249 408.057,250 5.214,251 4.611,252 -0.03,253 42.243,254 1.704,255 -0.999,256 0.998,257 7.39,258 0.136,259 5.022,260 4.334,261 4.226,262 4.201,263 5.34,264 5.554,265 4.516,266 5.527,267 5.739,268 4.527,269 4.499,270 5.579,271 5.808,272 4.569,273 4.577,274 4.525,275 5.621,276 5.854,277 4.52,278 4.575,279 6.848,280 4.517,281 5.583,282 5.821,283 4.537,284 4.538,285 6.991,286 4.47,287 0.305,288 43.145,289 0.969,290 1.696,291 124.928,292 1.464,293 48.909,294 205.705,295 19.75,296 1.684,297 270.66,298 2.254,299 2.251,300 403.715,301 2.011,302 2.351,303 63.853,304 16.415,305 306.457,306 25.305,307 1.995,308 2.323,309 67.885,310 17.072,311 329.332,312 26.231,313 2.359,314 2.282,315 65.428,316 16.269,317 25.791,318 251,319 58,320 0.259,321 0.574,322 0.789,323 0.885,324 0.906,325 0.906,326 0.927,327 -0.44,328 -0.57,329 -0.72,330 32.1,331 2,332 4,334 2,335 4,339 5,340 1,344 6,345 2,347 2,348 2,349 8,350 1,351 1,352 7,353 4,354 6,356 8,357 1,358 1,359 5,360 2,361 5,362 1,363 5,364 1,366 9,367 2,368 3,369 3,370 3,371 1,372 2,373 7,374 1,375 5,376 2,377 8,378 1,379 3,380 4,381 1,382 11,384 7,385 2,386 8,388 3,389 3,392 9,393 2,394 1,395 2,396 6,397 1,398 4,400 5,401 4,403 8,404 2,405 7,406 2,407 6,408 1,410 5,412 7,413 3,414 5,416 5,417 1,418 5494,419 21.564,420 21.564,421 21.564,422 21.564,423 21.564,424 18.246,425 22.08,426 2.621,427 1.211,428 0.578,429 0.441,430 0.441,432 7.106,434 204.669,436 0.25,437 0.33,438 0.33,439 0.6,440 0.17,442 0.38,443 4.239,444 3.942,445 6.64,446 4.072,447 3.104,448 3.497,449 2.378,450 10.422,451 2.999,452 4.061,453 3.827,454 6.132,455 3.879,456 2.893,457 3.342,458 2.341,459 8.949,460 2.84,461 3.936,462 6.006,463 3.714,464 2.724,465 3.222,466 2.007,467 8.484,468 2.688,469 3.822,470 3.616,471 5.774,472 3.029,473 1.976,474 7.636,475 3.821,476 3.551,477 5.299,478 3.474,479 2.531,480 3.023,481 1.928,482 6.794,483 2.375,484 3.664,485 3.548,486 5.295,487 3.359,488 2.364,489 1.887,490 6.733,491 2.344,492 3.491,493 3.468,494 4.853,495 3.132,496 2.115,497 2.651,498 1.668,499 5.183,500 2.131,501 3.432,502 4.689,503 3.052,504 2.03,505 2.582,506 1.116,507 5.051,508 2.045,509 3.362,510 2.751,511 4.618,512 2.969,513 2.014,514 4.523}
{0 CHEMBL450552,1 2,2 5,3 6,4 6,5 31.432,6 4.669,7 1289,8 659,9 1.559,10 1.114,11 0.574,12 0.866,13 9.5,14 -0.109,15 -0.005,16 0.078,17 60.286,18 8.967,19 376.675,20 107.77,21 376.675,22 376.675,23 306.049,24 150.511,25 376.675,26 376.675,27 376.675,28 19.489,29 0.264,30 1.721,31 1.707,32 431.389,33 2.262,34 5.668,35 6.24,36 15.175,37 1.414,38 1.101,39 50.033,40 88333,41 135.364,42 64493.6,43 513.528,44 81,45 25,46 581.228,47 36.403,48 852.732,49 73.948,50 82.469,51 92.807,52 1.414,53 49526,54 3.579,55 135.364,56 477.263,57 213,58 309.699,59 570.68,60 747.425,61 31.656,62 31.656,63 2,65 2.752,66 2.04,67 0.083,68 0.984,69 21,70 -0.04,71 0.008,72 -0.04,73 8.6,74 15.69,75 0.503,76 3.842,77 3.366,78 4.05,79 0.05,80 17.322,81 9.105,82 39,83 14.567,84 31.422,85 472.508,86 477.263,87 32.36,88 27.806,89 0.198,90 0.179,92 0.969,93 -0.104,94 16.892,95 275.179,96 9.476,97 14.22,98 31.333,99 6.526,100 150.271,101 4.456,102 4.589,103 3.946,104 3.842,105 3.847,106 4.354,107 4.354,108 6.462,109 4.313,110 5.391,111 5.603,112 4.421,113 6.662,114 4.39,115 4.569,116 6.917,117 6.758,118 1.129,119 6.357,120 10.235,121 1.922,122 12.466,123 2.051,124 52.459,125 13.654,126 20.564,127 56.479,128 14.446,129 22.441,130 3.765,131 27.173,132 27.173,133 27.173,134 27.173,135 27.173,136 25.202,137 16.638,138 27.649,139 7.798,140 4.417,141 80.466,142 95.5,143 3.66,144 3.474,145 2.536,146 2.387,147 2.709,148 2.384,149 1.735,150 2.984,151 1.359,152 2.554,153 1.501,154 2.5,155 2.054,156 1.07,157 1.5,158 1.036,159 18.967,160 44.25,161 45.749,162 50.552,163 0.483,164 2.631,165 25080,166 1.819,167 5.356,168 3487.3,169 9.522,170 5.284,171 241.538,172 6.546,173 589.73,174 81,175 27,176 42,177 9.806,178 3.989,179 4.363,180 5.173,181 58,182 15.8,183 6.657,184 8.317,185 28.162,186 2.817,187 118.333,188 222.477,189 53,190 7.698,191 5.207,192 5.05,193 6.355,194 6.901,195 2.984,196 1.07,197 2.536,198 26315,199 49.858,200 63.753,201 72.162,202 5.941,203 3.875,204 3.429,205 3.348,206 3.368,207 3.292,208 0.101,209 0.159,210 0.097,211 0.074,212 0.251,213 0.072,214 1.771,215 1.72,216 1.591,217 1.538,218 1.864,219 1.831,220 1.545,221 1.496,222 1.438,223 1.734,224 1.442,225 1.375,226 1.713,227 1.713,228 12.11,229 1.125,230 48.297,231 315.25,232 282,233 23.898,234 19.886,235 18.774,236 10.44,237 19.886,238 17.35,239 17.35,240 127.415,241 37.519,242 745.941,243 695.753,244 880.78,245 638,246 585.542,247 581.83,248 542,249 339.975,250 5.169,251 4.415,252 0.007,253 48.412,254 1.671,255 0.218,256 0.048,257 7.281,258 0.143,259 4.979,260 4.264,261 4.182,262 4.151,263 5.272,264 5.486,265 4.449,266 5.46,267 5.675,268 4.49,269 4.457,270 5.525,271 5.751,272 4.541,273 4.579,274 4.521,275 5.605,276 5.834,277 4.571,278 4.637,279 6.799,280 4.57,281 5.637,282 5.875,283 4.601,284 4.616,285 6.97,286 4.558,287 0.226,288 34.341,289 0.905,290 1.618,291 101.092,292 1.214,293 45.765,294 170.63,295 18.899,296 1.468,297 230.498,298 1.985,299 2.215,300 344.695,301 1.698,302 2.4,303 59.831,304 16.172,305 250.111,306 24.713,307 1.596,308 2.499,309 65.14,310 18.499,311 245.694,312 27.711,313 1.981,314 2.47,315 68.751,316 18.017,317 27.602,318 199,319 54,320 0.256,321 0.597,322 0.816,323 0.894,324 0.903,325 0.903,326 0.934,327 -1.43,328 -1.51,329 -1.56,330 33.3,331 1,332 4,334 2,335 3,337 1,338 1,339 5,340 1,344 5,345 2,347 1,348 1,349 9,352 5,353 4,354 4,355 1,356 8,357 1,358 1,359 4,360 1,361 4,363 5,366 9,367 3,368 4,369 2,370 3,372 3,373 10,374 1,375 4,376 1,377 5,379 4,380 1,381 3,382 8,384 4,385 1,386 7,388 3,389 2,391 2,392 11,393 1,394 1,395 2,396 9,398 6,399 3,400 2,401 9,403 6,405 8,406 1,407 8,408 3,409 2,410 11,412 5,413 3,414 7,416 8,417 2,418 4600,419 20.579,420 20.579,421 20.579,422 20.579,423 20.579,424 17.327,425 21.209,426 2.448,427 1.014,428 0.506,429 0.448,430 0.448,432 6.819,434 191.202,436 0.25,437 0.33,438 0.33,439 0.7,440 0.17,442 0.4,443 4.254,444 3.941,445 6.661,446 4.09,447 3.119,448 3.505,449 2.454,450 10.53,451 3.021,452 3.985,453 3.814,454 6.077,455 3.794,456 2.81,457 3.341,458 2.376,459 8.724,460 2.751,461 3.907,462 5.905,463 3.642,464 2.65,465 3.147,466 2.017,467 8.18,468 2.622,469 3.821,470 3.6,471 5.307,472 3.029,473 1.937,474 6.808,475 3.728,476 3.551,477 5.298,478 3.396,479 2.401,480 2.917,481 1.893,482 6.792,483 2.372,484 3.549,485 3.483,486 5.038,487 3.201,488 2.23,489 1.668,490 5.865,491 2.151,492 3.475,493 2.772,494 4.956,495 3.118,496 2.098,497 2.632,498 1.116,499 5.526,500 2.108,501 3.362,502 4.611,503 2.969,504 2.014,505 2.48,506 0.828,507 4.929,508 1.906,509 2.979,510 2.382,511 4.492,512 2.743,513 1.755,514 6.886}
{0 CHEMBL454279,1 2,2 6,3 8,4 9,5 41.117,6 4.997,7 1770,8 906,9 2.142,10 1.611,11 0.544,12 0.833,13 13.5,14 -0.125,15 -0.014,16 0.07,17 90.852,18 10.352,19 459.073,20 146.326,21 459.073,22 459.073,23 353.133,24 197.893,25 459.073,26 459.073,27 459.073,28 25.381,29 0.254,30 1.794,31 1.746,32 561.713,33 2.445,34 5.95,35 6.548,36 19.248,37 2.015,38 2.089,39 66,40 189779,41 177.202,42 141097,43 696.846,44 104,45 33.167,46 781.744,47 48.306,48 1110.95,49 112.547,50 106.516,51 119.302,52 2.015,53 102668,54 3.639,55 177.202,56 653.826,57 322,58 397.637,59 741.02,60 961.993,61 41.664,62 41.664,63 2,65 3.547,66 2.39,67 0.064,68 1.008,69 23,70 -0.043,71 -0.001,72 -0.004,73 8.7,74 16.473,75 0.495,76 3.917,77 3.401,78 4.194,79 0.086,80 21.704,81 11.36,82 49,83 18.683,84 44.584,85 632.316,86 653.826,87 41.047,88 36.869,89 0.828,90 0.634,91 0.21,92 0.986,93 -0.133,94 22.292,95 428.611,96 9.476,97 18.936,98 44.762,99 6.527,100 191.051,101 4.71,102 4.84,103 4.214,104 4.082,105 4.097,106 4.655,107 4.612,108 6.79,109 4.584,110 5.673,111 5.879,112 4.685,113 6.987,114 4.672,115 4.901,116 7.287,117 7.125,118 1.443,119 8.081,120 12.966,121 2.49,122 15.971,123 2.66,124 69.393,125 17.334,126 26.078,127 74.276,128 18.844,129 28.944,130 4.027,131 35.172,132 35.172,133 35.172,134 35.172,135 35.172,136 32.735,137 21.295,138 35.72,139 10.005,140 4.682,141 122.393,142 126.5,143 3.805,144 3.681,145 2.692,146 2.651,147 3.006,148 2.97,149 2.48,150 4.983,151 1.909,152 3.009,153 2.097,154 2.896,155 2.503,156 1.503,157 1.97,158 1.499,159 24.6,160 57.25,161 68.277,162 75.205,163 0.764,164 3.751,165 50889,166 1.884,167 5.748,168 6227.53,169 10.326,170 5.665,171 340.169,172 7.142,173 775.92,174 104,175 34,176 55,177 12.694,178 4.248,179 4.63,180 5.396,181 78,182 20.899,183 9.078,184 8.436,185 36.549,186 2.936,187 161.5,188 313.975,189 69,190 7.836,191 5.483,192 5.318,193 6.64,194 7.165,195 4.983,196 1.503,197 2.692,198 53077,199 63.733,200 84.317,201 94.645,202 5.947,203 3.878,204 3.551,205 3.43,206 3.45,207 3.396,208 0.077,209 0.121,210 0.074,211 0.057,212 0.192,213 0.055,214 1.782,215 1.733,216 1.691,217 1.653,218 1.916,219 1.897,220 1.592,221 1.574,222 1.52,223 1.794,224 1.53,225 1.476,226 1.77,227 1.767,228 16.386,229 0.994,230 62.306,231 403.236,232 396,233 30.932,234 25.889,235 24.369,236 13.457,237 25.889,238 23.143,239 23.143,240 166.558,241 46.116,242 1029.96,243 955.861,244 1201.46,245 874,246 792.426,247 783.914,248 731,249 551.785,250 5.422,251 5.674,252 -0.013,253 61.266,254 1.704,255 -1.125,256 1.265,257 7.461,258 0.109,259 5.238,260 4.553,261 4.431,262 4.411,263 5.554,264 5.763,265 4.76,266 5.742,267 5.944,268 4.761,269 4.745,270 5.819,271 6.039,272 4.869,273 4.856,274 4.811,275 5.911,276 6.135,277 4.891,278 4.914,279 7.141,280 4.866,281 5.934,282 6.156,283 4.951,284 4.923,285 7.351,286 4.874,287 0.386,288 56.139,289 1.268,290 2.079,291 157.702,292 1.892,293 60.509,294 270.757,295 24.052,296 2.248,297 349.868,298 3.02,299 2.879,300 535.301,301 2.63,302 3.154,303 79.965,304 21.378,305 401.397,306 32.445,307 2.622,308 3.293,309 89.097,310 23.677,311 412.544,312 35.639,313 3.226,314 3.349,315 91.484,316 23.885,317 36.404,318 390,319 72,320 0.248,321 0.563,322 0.785,323 0.883,324 0.913,325 0.913,326 0.922,327 -0.06,328 -0.21,329 -0.39,330 32.7,331 2,332 5,334 2,335 5,337 1,338 1,339 5,340 1,344 8,345 2,347 2,348 2,349 9,350 1,352 8,353 4,354 7,355 1,356 8,357 1,358 1,359 6,360 3,361 6,362 1,363 5,366 11,367 4,368 5,369 3,370 3,371 1,372 3,373 9,374 2,375 8,376 2,377 8,379 5,380 2,381 4,382 12,384 8,385 2,386 10,388 4,389 3,391 2,392 14,393 2,394 1,395 2,396 9,397 1,398 6,399 3,400 6,401 10,403 9,404 2,405 11,406 1,407 9,408 3,409 2,410 14,412 8,413 4,414 8,416 8,417 3,418 9618,419 26.957,420 26.957,421 26.957,422 26.957,423 26.957,424 22.862,425 27.669,426 2.823,427 1.299,428 0.62,429 0.414,430 0.414,432 8.031,434 259.717,436 0.25,437 0.33,438 0.33,439 0.6,440 0.17,442 0.38,443 4.258,444 3.947,445 6.663,446 4.094,447 3.123,448 3.505,449 2.454,450 10.536,451 3.026,452 4.067,453 3.837,454 6.142,455 3.886,456 2.9,457 3.351,458 2.376,459 8.975,460 2.848,461 3.983,462 6.074,463 3.794,464 2.809,465 3.231,466 2.341,467 8.739,468 2.754,469 3.914,470 3.694,471 5.929,472 3.146,473 2.022,474 8.265,475 3.821,476 3.632,477 5.775,478 3.536,479 2.542,480 3.029,481 1.986,482 7.645,483 2.528,484 3.818,485 3.581,486 5.303,487 3.474,488 2.53,489 1.944,490 6.795,491 2.376,492 3.672,493 3.551,494 5.298,495 3.369,496 2.37,497 2.848,498 1.917,499 6.776,500 2.361,501 3.539,502 4.987,503 3.189,504 2.219,505 2.698,506 1.887,507 5.836,508 2.131,509 3.491,510 3.468,511 4.927,512 3.132,513 2.115,514 6}
{0 CHEMBL492713,2 1,3 2,4 2,5 19.532,6 3.86,7 526,8 282,9 0.135,10 0.747,11 0.461,12 0.804,13 6.5,14 -0.176,15 -0.04,16 0.054,17 23.583,18 7.008,19 200.109,20 79.218,21 200.109,22 200.109,23 117.711,24 146.551,25 200.109,26 200.109,27 200.109,28 11.644,29 0.309,30 1.404,31 1.184,32 229.814,33 1.771,34 5.173,35 5.778,36 8.488,37 -0.45,38 -0.138,39 30.233,40 22646,41 82.814,42 13094.1,43 268.078,44 48,45 15.333,46 343.372,47 22.143,48 514.813,49 44.794,50 49.2,51 55.774,52 -0.45,53 12627,54 3.055,55 82.814,56 247.814,57 98,58 181.581,59 330.21,60 434.817,61 18.698,62 18.698,63 1,65 1.561,66 0.511,67 0.139,68 1.14,69 7,70 -0.03,71 -0.109,72 -0.141,73 12.5,74 11.75,75 0.459,76 3.509,77 2.959,78 3.703,79 0.253,80 10.776,81 5.101,82 24,83 8.783,84 19.075,85 245.814,86 247.814,87 19.572,88 17.799,91 -0.537,92 1.098,93 -0.142,94 10.743,95 225.661,97 10.542,98 19.628,99 5.733,100 83.415,101 3.936,102 4.087,103 3.389,104 3.228,105 3.249,106 3.722,107 3.68,108 5.979,109 3.648,110 4.778,111 5.013,112 3.706,113 6.092,114 3.672,115 3.73,116 6.209,117 5.999,118 0.614,119 3.165,120 5.199,121 0.889,122 5.676,123 0.887,124 29.348,125 6.168,126 10.414,127 29.046,128 6.257,129 10.763,130 3.226,131 14.974,132 14.974,133 14.974,134 14.974,135 14.974,136 14.145,137 9.075,138 15.265,139 4.221,140 3.842,141 44.841,142 56,143 3.551,144 3.087,145 2.056,146 2.1,147 1.688,148 0.541,149 -0.484,150 -1.102,151 -0.438,152 0.782,153 -0.568,154 0.721,155 0.36,156 -0.63,157 -0.827,158 -0.612,159 10.567,160 23,161 21.643,162 21.335,163 0.116,164 1.2,165 5591,166 1.667,167 4.555,168 1022.15,169 7.85,170 4.452,171 117.923,172 4.795,173 344.43,174 47,175 13,176 24,177 5.639,178 3.367,179 3.689,180 3.784,181 29,182 8.902,183 3.599,184 8.542,185 15.705,186 3.042,187 73,188 110.039,189 28,190 7.418,191 4.575,192 4.369,193 5.72,194 6.129,195 -1.102,196 -0.63,197 2.056,198 6230,199 28.159,200 34.678,201 37.846,202 5.621,203 3.668,204 3.089,205 2.951,206 2.972,207 2.693,208 0.175,209 0.263,210 0.167,211 0.124,212 0.375,213 0.121,214 1.642,215 1.583,216 1.389,217 1.325,218 1.684,219 1.671,220 1.326,221 1.156,222 1.071,223 1.463,224 0.863,225 0.808,226 1.257,227 1.212,228 11.773,230 27.444,231 164.982,232 102,233 13.856,234 11.167,235 10.42,236 5.82,237 11.167,238 9.963,239 9.963,240 72.413,241 24.153,242 447.089,243 416.008,244 516.04,245 378,246 336.998,247 332.591,248 309,249 157.932,250 4.657,251 2.613,252 0.019,253 23.669,254 1.725,255 -1.418,256 2.009,257 7.176,259 4.445,260 3.699,261 3.546,262 3.52,263 4.731,264 4.969,265 3.73,266 4.77,267 5.004,268 3.69,269 3.64,270 4.768,271 5.026,272 3.554,273 3.63,274 3.558,275 4.672,276 4.929,277 3.48,278 3.548,279 5.866,280 3.475,281 4.572,282 4.831,283 3.515,284 3.436,285 6.055,286 3.374,287 0.207,288 27.198,289 0.615,290 0.808,291 76.071,292 0.914,293 27.718,294 127.527,295 9.955,296 0.991,297 160.982,298 1.073,299 0.865,300 198.355,301 1.055,302 0.803,303 29.668,304 5.8,305 154.916,306 10.281,307 0.877,308 0.728,309 26.839,310 5.751,311 139.805,312 9.783,313 0.901,314 0.648,315 24.19,316 5.042,317 8.901,318 114,319 29,320 0.303,321 0.603,322 0.84,323 0.898,324 0.906,325 0.906,326 0.95,327 -0.31,328 -0.45,329 -0.61,330 27.1,331 2,332 2,334 1,335 2,344 3,345 2,347 1,348 1,349 1,352 5,353 4,354 4,355 1,357 1,359 2,360 2,361 4,364 1,366 3,367 1,368 2,369 2,370 3,372 1,373 2,375 2,376 1,377 4,378 2,379 1,380 1,382 2,384 2,385 2,386 3,388 1,392 2,393 1,394 1,395 2,396 1,397 2,398 1,399 1,400 1,401 2,403 3,404 3,405 2,407 1,411 1,412 3,413 1,415 1,418 984,419 11.229,420 11.229,421 11.229,422 11.229,423 11.229,424 9.762,425 11.601,426 2.148,427 0.797,428 0.464,429 0.422,430 0.422,432 5.385,436 0.5,437 0.5,438 0.5,439 0.7,440 0.5,441 0.5,442 0.6,443 4.023,444 3.818,445 6.052,446 3.837,447 2.855,448 3.192,449 2.376,450 8.633,451 2.792,452 3.822,453 3.665,454 5.759,455 3.57,456 2.582,457 3.029,458 1.969,459 7.593,460 2.54,461 3.776,462 5.298,463 3.473,464 2.534,465 2.932,466 1.891,467 6.793,468 2.373,469 3.451,470 3.472,471 4.658,472 2.604,473 1.668,474 5.044,475 3.362,476 2.771,477 4.611,478 2.962,479 2.01,480 2.48,481 1.116,482 4.927,483 1.896,484 2.722,485 2.19,486 3.928,487 2.515,488 1.529,489 0.351,490 3.338,491 1.495,492 2.417,493 1.986,494 3.669,495 2.207,496 1.231,497 1.355,498 0.198,499 2.88,500 1.188,501 2.166,502 3.258,503 1.87,504 0.873,505 1.009,506 0.144,507 1.988,508 0.857,509 1.503,510 1.101,511 2.801,512 1.33,513 0.395,514 4.194}
{0 CHEMBL493316,1 1,2 2,3 4,4 3,5 22.698,6 4.275,7 794,8 404,9 0.756,10 0.85,11 0.494,12 0.856,13 7,14 -0.122,15 -0.012,16 0.069,17 35.836,18 7.631,19 282.506,20 66.866,21 282.506,22 282.506,23 211.88,24 125.374,25 282.506,26 282.506,27 282.506,28 13.623,29 0.279,30 1.564,31 1.514,32 302.391,33 1.971,34 5.366,35 5.931,36 11.678,37 0.865,38 0.508,39 36.933,40 38991,41 101.01,42 26596.2,43 361.775,44 61,45 18.5,46 425.769,47 26.399,48 634.997,49 47.454,50 61.851,51 70.019,52 0.865,53 22365,54 3.32,55 101.01,56 331.51,57 136,58 232.552,59 420.13,60 559.186,61 23.389,62 23.389,63 1,64 2,65 2.097,66 1.045,67 0.113,68 0.991,69 15,70 -0.051,71 -0.009,72 -0.121,73 9.8,74 13.032,75 0.462,76 3.628,77 3.1,78 3.825,79 0.093,80 13.426,81 6.953,82 30,83 11.15,84 22.197,85 328.755,86 331.51,87 24.481,88 20.126,92 0.984,93 -0.127,94 11.601,95 213.89,97 9.809,98 20.352,99 6.44,100 112.931,101 4.172,102 4.314,103 3.645,104 3.563,105 3.56,106 4.031,107 4.081,108 6.131,109 4.023,110 5.094,111 5.32,112 4.137,113 6.326,114 4.081,115 4.158,116 6.501,117 6.384,118 0.863,119 4.658,120 7.716,121 1.452,122 9.369,123 1.527,124 38.938,125 10.413,126 16.046,127 42.388,128 10.698,129 16.924,130 3.471,131 19.957,132 19.957,133 19.957,134 19.957,135 19.957,136 18.402,137 12.12,138 20.29,139 5.677,140 4.117,141 51.834,142 70,143 3.551,144 3.392,145 2.4,146 2.37,147 2.48,148 1.874,149 1.037,150 2.106,151 0.859,152 1.641,153 0.483,154 1.503,155 1.304,156 0.335,157 0.378,158 0.322,159 14.067,160 33.25,161 29.732,162 32.101,163 0.24,164 1.831,165 11481,166 1.74,167 4.921,168 1778.67,169 8.618,170 4.845,171 163.398,172 5.947,173 434.56,174 61,175 20,176 31,177 7.194,178 3.689,179 4.086,180 4.916,181 42,182 11.561,183 4.778,184 8.263,185 20.907,186 2.763,187 85.667,188 149.58,189 39,190 7.591,191 4.902,192 4.771,193 6.055,194 6.648,195 2.106,196 0.335,197 2.4,198 12081,199 37.443,200 47.183,201 53.886,202 5.936,203 3.869,204 3.269,205 3.119,206 3.14,207 2.997,208 0.137,209 0.214,210 0.131,211 0.1,212 0.336,213 0.096,214 1.768,215 1.716,216 1.513,217 1.452,218 1.783,219 1.77,220 1.442,221 1.298,222 1.23,223 1.579,224 1.191,225 1.102,226 1.481,227 1.482,228 9.809,229 1.137,230 36.024,231 229.09,232 165,233 17.897,234 14.65,235 13.872,236 7.812,237 14.65,238 12.894,239 12.894,240 93.526,241 29.54,242 522.401,243 493.758,244 627.41,245 452,246 420.843,247 421.402,248 392,249 199.555,250 4.893,251 3.353,252 -0.008,253 29.389,254 1.656,255 0.344,256 0.119,257 7.124,258 0.194,259 4.69,260 3.96,261 3.911,262 3.868,263 4.978,264 5.201,265 4.099,266 5.164,267 5.397,268 4.171,269 4.115,270 5.187,271 5.429,272 4.095,273 4.191,274 4.118,275 5.187,276 5.432,277 4.016,278 4.16,279 6.356,280 4.065,281 5.13,282 5.403,283 3.946,284 4.046,285 6.389,286 3.947,287 0.148,288 22.766,289 0.616,290 1.236,291 70.574,292 0.795,293 34.099,294 108.915,295 14.579,296 0.912,297 155.164,298 1.194,299 1.589,300 212.025,301 1.075,302 1.602,303 43.396,304 11.229,305 159.32,306 17.531,307 0.999,308 1.533,309 43.613,310 11.913,311 168.766,312 18.231,313 1.161,314 1.403,315 42.13,316 10.393,317 16.883,318 106,319 40,320 0.271,321 0.615,322 0.812,323 0.882,324 0.89,325 0.89,326 0.945,327 -1.78,328 -1.84,329 -1.86,330 32.8,331 1,332 3,334 2,335 2,339 5,340 1,344 3,345 2,347 1,348 1,349 8,351 1,352 4,353 4,354 3,356 8,357 1,358 1,359 3,361 3,363 5,364 1,366 7,367 1,368 2,369 2,370 3,372 2,373 8,375 1,376 1,377 5,378 1,379 2,380 3,382 7,384 3,385 1,386 5,388 2,389 2,392 6,393 1,394 1,395 2,396 6,398 4,399 1,400 1,401 3,403 5,405 4,406 1,407 5,410 2,412 4,413 2,414 4,416 5,418 1956,419 15.186,420 15.186,421 15.186,422 15.186,423 15.186,424 12.71,425 15.62,426 2.175,427 0.974,428 0.541,429 0.496,430 0.496,431 1,432 5.701,434 136.154,436 0.5,437 0.5,438 0.5,439 0.8,440 0.33,442 0.52,443 4.234,444 3.936,445 6.638,446 4.067,447 3.099,448 3.496,449 2.378,450 10.414,451 2.991,452 3.924,453 3.677,454 5.977,455 3.672,456 2.681,457 3.329,458 1.993,459 8.356,460 2.651,461 3.821,462 5.303,463 3.474,464 2.536,465 3.029,466 1.896,467 6.795,468 2.379,469 3.733,470 3.486,471 5.298,472 2.93,473 1.668,474 6.776,475 3.476,476 2.772,477 4.948,478 3.118,479 2.098,480 2.633,481 1.116,482 5.385,483 2.122,484 3.362,485 2.75,486 4.611,487 2.968,488 2.014,489 0.634,490 4.929,491 1.904,492 2.948,493 2.375,494 4.434,495 2.709,496 1.726,497 2.079,498 0.198,499 4.273,500 1.678,501 2.878,502 3.813,503 2.484,504 1.484,505 1.899,506 0.192,507 3.171,508 1.481,509 2.509,510 1.566,511 3.62,512 2.298,513 1.326,514 5.432}
{0 CHEMBL506684,1 2,2 5,3 7,4 7,5 35.414,6 4.835,7 1454,8 744,9 1.983,10 1.309,11 0.57,12 0.853,13 11,14 -0.109,15 -0.005,16 0.08,17 70.331,18 9.303,19 423.76,20 125.781,21 423.76,22 423.76,23 317.82,24 177.347,25 423.76,26 423.76,27 423.76,28 21.741,29 0.257,30 1.748,31 1.714,32 490.461,33 2.146,34 5.779,35 6.352,36 17.134,37 1.503,38 1.566,39 56.2,40 116175,41 152.258,42 88011.2,43 592.209,44 91,45 28.167,46 653.457,47 41.036,48 956.502,49 87.327,50 92.665,51 104.345,52 1.503,53 65062,54 3.599,55 152.258,56 551.19,57 250,58 346.339,59 639.73,60 836.827,61 35.518,62 35.518,63 2,65 2.772,66 2.125,67 0.075,68 1.004,69 22,70 -0.038,71 -0.002,72 -0.026,73 8.8,74 15.83,75 0.507,76 3.854,77 3.33,78 4.064,79 0.059,80 19.548,81 10.258,82 44,83 16.567,84 36.465,85 541.68,86 551.19,87 36.646,88 31.677,89 0.322,90 0.254,91 0.102,92 0.987,93 -0.112,94 18.982,95 335.638,96 9.476,97 15.914,98 35.706,99 6.527,100 167.643,101 4.571,102 4.706,103 4.057,104 3.953,105 3.958,106 4.486,107 4.472,108 6.606,109 4.434,110 5.52,111 5.732,112 4.541,113 6.798,114 4.512,115 4.692,116 7.048,117 6.877,118 1.269,119 7.115,120 11.42,121 2.167,122 13.97,123 2.306,124 59.95,125 15.229,126 23.088,127 63.931,128 16.353,129 25.444,130 3.874,131 30.242,132 30.242,133 30.242,134 30.242,135 30.242,136 28.141,137 18.377,138 30.755,139 8.612,140 4.527,141 93.635,142 107,143 3.736,144 3.576,145 2.578,146 2.566,147 2.868,148 2.503,149 1.963,150 3.404,151 1.499,152 2.804,153 1.736,154 2.554,155 2.347,156 1.375,157 1.502,158 1.33,159 21.2,160 49,161 55.042,162 59.268,163 0.599,164 2.951,165 33033,166 1.848,167 5.52,168 4392.93,169 9.867,170 5.442,171 277.981,172 6.904,173 660.82,174 91,175 30,176 47,177 10.917,178 4.094,179 4.472,180 5.249,181 66,182 17.743,183 7.539,184 8.326,185 31.52,186 2.826,187 132.833,188 255.066,189 59,190 7.779,191 5.321,192 5.159,193 6.473,194 7.01,195 3.404,196 1.375,197 2.578,198 34615,199 55.841,200 71.817,201 80.671,202 5.946,203 3.876,204 3.495,205 3.394,206 3.404,207 3.357,208 0.091,209 0.142,210 0.087,211 0.066,212 0.224,213 0.064,214 1.779,215 1.729,216 1.642,217 1.585,218 1.894,219 1.878,220 1.59,221 1.536,222 1.48,223 1.773,224 1.482,225 1.416,226 1.727,227 1.733,228 14.54,229 1.077,230 54.087,231 351.223,232 315,233 26.884,234 22.191,235 20.947,236 11.71,237 22.191,238 19.541,239 19.541,240 142.228,241 40.788,242 838.009,243 781.055,244 988.82,245 716,246 658.151,247 653.295,248 609,249 391.201,250 5.292,251 5.019,252 0.014,253 53.117,254 1.673,255 -0.131,256 0.017,257 7.262,258 0.128,259 5.1,260 4.385,261 4.297,262 4.267,263 5.4,264 5.616,265 4.569,266 5.583,267 5.796,268 4.611,269 4.578,270 5.656,271 5.885,272 4.674,273 4.704,274 4.647,275 5.74,276 5.968,277 4.728,278 4.776,279 6.929,280 4.718,281 5.791,282 6.019,283 4.789,284 4.801,285 7.128,286 4.744,287 0.255,288 37.744,289 1.003,290 1.821,291 113.805,292 1.42,293 52.252,294 194.902,295 21.316,296 1.699,297 266.759,298 2.268,299 2.491,300 399.898,301 1.93,302 2.721,303 68.37,304 18.36,305 281.031,306 28.254,307 1.864,308 2.878,309 74.63,310 20.672,311 288.992,312 31.222,313 2.288,314 2.974,315 79.007,316 21.218,317 32.426,318 266,319 61,320 0.25,321 0.577,322 0.806,323 0.89,324 0.906,325 0.906,326 0.937,327 -0.96,328 -1.06,329 -1.16,330 33,331 2,332 4,334 2,335 4,337 1,338 1,339 5,340 1,344 6,345 2,347 1,348 1,349 9,352 6,353 4,354 5,355 1,356 8,357 1,358 1,359 5,360 2,361 5,363 5,366 10,367 3,368 4,369 2,370 3,372 3,373 9,374 1,375 5,376 1,377 7,379 4,380 1,381 3,382 10,384 6,385 1,386 8,388 4,389 2,391 2,392 12,393 1,394 1,395 2,396 8,398 6,399 3,400 4,401 11,403 6,404 1,405 9,406 1,407 9,408 3,409 2,410 12,412 6,413 4,414 7,416 7,417 2,418 6090,419 23.013,420 23.013,421 23.013,422 23.013,423 23.013,424 19.491,425 23.684,426 2.648,427 1.118,428 0.555,429 0.451,430 0.451,432 7.314,434 217.091,436 0.25,437 0.33,438 0.33,439 0.7,440 0.17,442 0.4,443 4.258,444 3.946,445 6.662,446 4.094,447 3.123,448 3.505,449 2.454,450 10.536,451 3.025,452 4.016,453 3.821,454 6.104,455 3.826,456 2.841,457 3.349,458 2.376,459 8.817,460 2.787,461 3.931,462 5.949,463 3.724,464 2.74,465 3.171,466 2.021,467 8.316,468 2.683,469 3.867,470 3.64,471 5.82,472 3.073,473 1.967,474 7.796,475 3.821,476 3.585,477 5.303,478 3.474,479 2.535,480 3.029,481 1.925,482 6.795,483 2.376,484 3.688,485 3.551,486 5.298,487 3.376,488 2.379,489 1.888,490 6.781,491 2.365,492 3.541,493 3.473,494 4.991,495 3.191,496 2.221,497 2.7,498 1.668,499 5.839,500 2.13,501 3.458,502 4.933,503 3.097,504 2.07,505 2.613,506 1.116,507 5.342,508 2.105,509 3.362,510 2.752,511 4.635,512 2.97,513 2.015,514 7.041}
{0 CHEMBL522670,1 1,2 2,3 5,4 4,5 26.68,6 4.489,7 929,8 474,9 1.045,10 1.045,11 0.502,12 0.841,13 8.5,14 -0.119,15 -0.011,16 0.072,17 45.386,18 8.065,19 329.591,20 84.877,21 329.591,22 329.591,23 223.651,24 152.21,25 329.591,26 329.591,27 329.591,28 15.884,29 0.27,30 1.669,31 1.587,32 361.738,33 1.843,34 5.513,35 6.081,36 13.632,37 1.082,38 1,39 43.1,40 56657,41 117.904,42 40694.8,43 436.632,44 71,45 21.667,46 497.999,47 31.03,48 738.767,49 60.427,50 72.047,51 81.557,52 1.082,53 32373,54 3.429,55 117.904,56 401.612,57 161,58 269.192,59 489.18,60 648.588,61 27.25,62 27.25,63 1,64 2,65 2.383,66 1.559,67 0.097,68 1.015,69 16,70 -0.047,71 -0.02,72 -0.087,73 9.9,74 13.167,75 0.475,76 3.643,77 3.084,78 3.855,79 0.094,80 15.65,81 8.105,82 35,83 13.15,84 27.088,85 396.858,86 401.612,87 28.761,88 23.997,89 0.102,92 1.005,93 -0.135,94 13.692,95 274.348,97 11.532,98 24.726,99 6.442,100 130.303,101 4.323,102 4.465,103 3.793,104 3.707,105 3.705,106 4.209,107 4.234,108 6.327,109 4.182,110 5.264,111 5.488,112 4.292,113 6.512,114 4.243,115 4.337,116 6.694,117 6.553,118 1.003,119 5.418,120 8.903,121 1.696,122 10.878,123 1.781,124 46.425,125 11.989,126 18.571,127 49.852,128 12.596,129 19.919,130 3.615,131 23.026,132 23.026,133 23.026,134 23.026,135 23.026,136 21.341,137 13.859,138 23.396,139 6.491,140 4.263,141 64.261,142 81.5,143 3.633,144 3.474,145 2.536,146 2.375,147 2.613,148 2.089,149 1.462,150 2.638,151 1.073,152 2.393,153 1.28,154 2.143,155 1.827,156 0.821,157 0.969,158 0.814,159 16.3,160 38,161 37.915,162 39.652,163 0.355,164 2.151,165 16654,166 1.782,167 5.136,168 2428.63,169 9.078,170 5.055,171 197.78,172 6.305,173 505.65,174 71,175 23,176 36,177 8.306,178 3.829,179 4.227,180 5.014,181 50,182 13.488,183 5.64,184 8.282,185 24.265,186 2.782,187 100.167,188 182.117,189 45,190 7.672,191 5.053,192 4.913,193 6.211,194 6.786,195 2.638,196 0.821,197 2.536,198 17491,199 43.426,200 55.265,201 62.394,202 5.942,203 3.87,204 3.348,205 3.208,206 3.228,207 3.152,208 0.118,209 0.184,210 0.113,211 0.086,212 0.289,213 0.083,214 1.777,215 1.726,216 1.594,217 1.539,218 1.85,219 1.827,220 1.491,221 1.382,222 1.32,223 1.653,224 1.318,225 1.248,226 1.58,227 1.593,228 12.254,229 1.089,230 41.814,231 264.642,232 210,233 20.883,234 16.955,235 16.045,236 9.082,237 16.955,238 15.084,239 15.084,240 108.338,241 33.175,242 614.47,243 579.06,244 735.45,245 530,246 493.452,247 492.867,248 459,249 252.77,250 5.052,251 3.957,252 0.002,253 34.094,254 1.661,255 -0.005,257 7.122,258 0.167,259 4.848,260 4.12,261 4.059,262 4.019,263 5.147,264 5.37,265 4.266,266 5.326,267 5.554,268 4.334,269 4.281,270 5.366,271 5.609,272 4.295,273 4.371,274 4.3,275 5.385,276 5.626,277 4.275,278 4.376,279 6.552,280 4.3,281 5.373,282 5.624,283 4.282,284 4.354,285 6.653,286 4.267,287 0.178,288 26.247,289 0.712,290 1.438,291 82.938,292 1.002,293 40.593,294 133.367,295 16.995,296 1.139,297 190.993,298 1.48,299 1.864,300 267.505,301 1.307,302 1.92,303 51.911,304 13.403,305 189.881,306 21.049,307 1.261,308 1.911,309 53.13,310 14.081,311 210.749,312 21.753,313 1.466,314 1.907,315 52.588,316 13.604,317 21.734,318 155,319 47,320 0.263,321 0.59,322 0.806,323 0.884,324 0.895,325 0.895,326 0.948,327 -1.34,328 -1.43,329 -1.48,330 32.4,331 2,332 3,334 2,335 3,339 5,340 1,344 4,345 2,347 1,348 1,349 8,351 1,352 5,353 4,354 4,356 8,357 1,358 1,359 4,360 1,361 4,363 5,364 1,366 8,367 1,368 2,369 2,370 3,372 2,373 7,375 2,376 1,377 7,378 1,379 2,380 3,382 9,384 5,385 1,386 6,388 3,389 2,392 7,393 1,394 1,395 2,396 5,398 4,400 3,401 5,403 5,404 1,405 5,406 2,407 6,408 1,410 3,412 5,413 3,414 4,416 4,418 3170,419 17.62,420 17.62,421 17.62,422 17.62,423 17.62,424 14.875,425 18.095,426 2.422,427 1.055,428 0.56,429 0.493,430 0.493,432 6.285,434 162.043,436 0.25,437 0.33,438 0.33,439 0.7,440 0.17,442 0.4,443 4.239,444 3.942,445 6.64,446 4.072,447 3.104,448 3.497,449 2.378,450 10.421,451 2.998,452 3.981,453 3.755,454 6.042,455 3.778,456 2.793,457 3.34,458 2.004,459 8.582,460 2.742,461 3.867,462 5.824,463 3.581,464 2.584,465 3.105,466 1.951,467 7.791,468 2.57,469 3.821,470 3.551,471 5.299,472 3.029,473 1.889,474 6.794,475 3.684,476 3.473,477 5.296,478 3.368,479 2.374,480 2.864,481 1.668,482 6.74,483 2.351,484 3.458,485 2.772,486 4.867,487 3.097,488 2.069,489 1.116,490 5.217,491 2.107,492 3.362,493 2.751,494 4.622,495 2.969,496 2.014,497 2.48,498 0.636,499 4.932,500 1.905,501 2.971,502 4.606,503 2.755,504 1.781,505 2.081,506 0.316,507 4.656,508 1.715,509 2.894,510 2.12,511 3.859,512 2.484,513 1.484,514 5.569}
{0 CHEMBL538640,1 2,2 5,3 9,4 10,5 45.331,6 5.229,7 2384,8 1146,9 2.148,10 1.617,11 0.521,12 0.892,13 13.5,14 -0.091,15 0.012,16 -0.006,17 104.988,18 10.655,19 553.242,20 140.906,21 553.242,22 553.242,23 400.217,24 199.414,25 553.242,26 553.242,27 553.242,28 23.797,29 0.237,30 1.846,31 1.774,32 590.393,33 2.82,34 5.959,35 6.535,36 24.26,37 2.125,38 2.107,39 69.7,40 201783,41 188.906,42 174316,43 795.526,44 116,45 33.333,46 797.085,47 47.804,48 1149.74,49 106.796,50 117.287,51 132.417,52 2.125,53 116357,54 3.758,55 188.906,56 723.261,57 415,58 434.481,59 796.13,60 1051.89,61 43.769,62 43.769,63 3,65 3.506,66 2.493,67 0.056,68 0.962,69 27,70 -0.054,71 0.023,72 0.007,73 8.6,74 19.1,75 0.484,76 4.098,77 3.639,78 4.311,79 0.07,80 25.215,81 13.754,82 56,83 20.517,84 40.126,85 685.751,86 713.261,87 47.99,88 40.76,89 0.602,90 0.322,91 0.183,92 0.963,93 -0.13,94 18.96,95 396.867,97 15.281,98 38.496,99 6.464,100 217.477,101 4.825,102 4.961,103 4.322,104 4.265,105 4.256,106 4.817,107 4.883,108 6.86,109 4.817,110 5.894,111 6.119,112 4.949,113 7.082,114 4.893,115 5.045,116 7.333,117 7.214,118 1.714,119 9.554,120 16.311,121 3.322,122 21.803,123 3.576,124 86.547,125 24.096,126 36.064,127 92.76,128 25.304,129 38.765,130 4.113,131 39.421,132 39.421,133 39.421,134 39.421,135 39.421,136 36.646,137 23.486,138 39.942,139 11.129,140 4.796,141 116.702,142 134,143 3.806,144 3.73,145 2.745,146 2.698,147 3.065,148 3.146,149 2.48,150 5.791,151 2.144,152 3.362,153 2.454,154 3.007,155 2.806,156 1.836,157 2.097,158 1.764,159 27.5,160 64.5,161 80.652,162 80.246,163 0.889,164 3.844,165 69916,166 1.901,167 5.871,168 7630.92,169 10.56,170 5.816,171 377.173,172 7.209,173 833.07,174 119,175 41,176 60,177 13.472,178 4.369,179 4.796,180 5.765,181 94,182 22.916,183 10.203,184 8.122,185 41.611,186 2.622,187 157.333,188 342.413,189 78,190 7.899,191 5.62,192 5.485,193 6.775,194 7.372,195 5.791,196 1.836,197 2.745,198 68326,199 72.66,200 96.676,201 109.898,202 5.947,203 3.911,204 3.638,205 3.542,206 3.561,207 3.469,208 0.068,209 0.106,210 0.065,211 0.05,212 0.167,213 0.048,214 1.929,215 1.899,216 1.778,217 1.728,218 1.962,219 1.965,220 1.723,221 1.651,222 1.599,223 1.874,224 1.573,225 1.523,226 1.827,227 1.803,228 17.379,229 2.647,230 69.764,231 423.302,232 444,233 34.123,234 28.641,235 27.32,236 15.955,237 28.641,238 25.721,239 25.721,240 181.582,241 49.132,242 985.987,243 931.46,244 1202.72,245 858,246 821.121,247 819.807,248 769,249 568.363,250 5.58,251 6.86,252 -0.029,253 68.277,254 1.628,255 0.704,256 0.496,257 7.182,258 0.19,259 5.39,260 4.681,261 4.671,262 4.623,263 5.751,264 5.974,265 4.907,266 5.959,267 6.182,268 5.023,269 4.971,270 6.046,271 6.276,272 5.081,273 5.131,274 5.065,275 6.162,276 6.39,277 5.16,278 5.2,279 7.333,280 5.144,281 6.212,282 6.437,283 5.255,284 5.24,285 7.546,286 5.191,287 0.211,288 35.357,289 0.971,290 2.65,291 115.481,292 1.508,293 73.173,294 210.313,295 32.833,296 1.889,297 308.205,298 2.768,299 3.858,300 495.427,301 2.181,302 4.285,303 99.804,304 28.664,305 349.287,306 43.652,307 2.444,308 4.6,309 113.759,310 31.435,311 387.145,312 47.064,313 3.344,314 4.801,315 120.52,316 32.426,317 48.914,318 181,319 85,320 0.23,321 0.516,322 0.72,323 0.837,324 0.87,325 0.882,326 0.953,327 -0.96,328 -1.07,329 -1.16,330 35.3,331 1,332 8,333 1,334 2,335 5,339 10,340 2,344 7,345 2,347 1,348 1,349 18,352 7,353 4,354 7,355 1,356 20,357 1,358 1,359 7,360 2,361 5,363 14,366 13,367 2,368 4,369 4,370 3,371 1,372 10,373 12,374 1,375 7,376 2,377 9,379 10,380 1,381 3,382 14,384 8,385 1,386 11,388 7,389 2,391 1,392 20,393 3,394 5,395 3,396 11,398 9,399 2,400 8,401 15,402 1,403 11,404 2,405 11,406 2,407 12,408 3,409 5,410 13,412 10,413 4,414 15,416 12,417 4,418 8114,419 30.959,420 30.959,421 30.959,422 30.959,423 30.959,424 26.417,425 31.626,426 3.209,427 1.768,428 0.946,429 0.709,430 0.623,432 5.244,434 627.531,436 0.25,437 0.33,438 0.33,439 0.7,440 0.17,442 0.4,443 4.259,444 3.947,445 6.663,446 4.095,447 3.124,448 3.505,449 2.376,450 10.536,451 3.026,452 4.151,453 3.877,454 6.411,455 3.979,456 3.004,457 3.457,458 2.021,459 9.774,460 2.924,461 4.016,462 6.105,463 3.827,464 2.841,465 3.353,466 1.995,467 8.82,468 2.791,469 3.941,470 3.723,471 5.951,472 3.313,473 1.967,474 8.328,475 3.915,476 3.606,477 5.826,478 3.652,479 2.655,480 3.17,481 1.925,482 7.844,483 2.642,484 3.869,485 3.551,486 5.598,487 3.579,488 2.581,489 1.897,490 7.719,491 2.571,492 3.821,493 3.521,494 5.384,495 3.474,496 2.536,497 3.029,498 1.888,499 6.904,500 2.378,501 3.687,502 5.304,503 3.377,504 2.387,505 2.867,506 1.668,507 6.796,508 2.369,509 3.603,510 2.842,511 5.298,512 3.369,513 2.377,514 5.886}
{0 CHEMBL538641,1 1,2 3,3 7,4 8,5 38.381,6 4.933,7 1589,8 780,9 2.084,10 1.497,11 0.487,12 0.855,13 12.5,14 -0.127,15 -0.01,16 0.048,17 71.008,18 8.942,19 411.989,20 128.502,21 411.989,22 411.989,23 317.82,24 178.184,25 411.989,26 411.989,27 411.989,28 21.737,29 0.256,30 1.749,31 1.72,32 483.338,33 2.025,34 5.895,35 6.487,36 19.077,37 2.014,38 2.042,39 62.567,40 158372,41 167.899,42 118227,43 656.306,44 99,45 30.667,46 698.515,47 43.534,48 1026.14,49 104.002,50 101.094,51 113.052,52 2.014,53 86160,54 3.628,55 167.899,56 590.797,57 294,58 381.522,59 702.48,60 922.674,61 39.786,62 39.786,63 1,64 1,65 3.493,66 2.387,67 0.063,68 0.965,69 23,70 -0.06,71 0.017,72 -0.059,73 9.1,74 14.444,75 0.482,76 3.725,77 3.152,78 3.951,79 0.099,80 20.056,81 10.759,82 45,83 17.183,84 37.445,85 553.287,86 578.797,87 37.624,88 34.328,89 0.322,90 0.262,91 0.102,92 0.941,93 -0.128,94 17.524,95 380.695,97 14.477,98 38.23,99 6.465,100 189.095,101 4.676,102 4.804,103 4.209,104 4.1,105 4.111,106 4.697,107 4.688,108 6.768,109 4.648,110 5.71,111 5.918,112 4.763,113 6.989,114 4.739,115 4.987,116 7.318,117 7.169,118 1.453,119 7.845,120 13.304,121 2.735,122 17.344,123 2.969,124 70.42,125 19.209,126 27.826,127 76.931,128 20.421,129 30.704,130 4.01,131 35.197,132 35.197,133 35.197,134 35.197,135 35.197,136 32.345,137 21.071,138 35.626,139 9.977,140 4.685,141 117.82,142 122.5,143 3.808,144 3.688,145 2.701,146 2.656,147 3.029,148 2.97,149 2.48,150 5.07,151 1.909,152 3.019,153 2.11,154 2.925,155 2.509,156 1.507,157 2.084,158 1.506,159 24.433,160 60.5,161 65.84,162 77.033,163 0.794,164 3.742,165 46589,166 1.882,167 5.726,168 5653.53,169 10.293,170 5.657,171 325.805,172 7.282,173 751.89,174 101,175 35,176 54,177 12.194,178 4.277,179 4.71,180 5.707,181 83,182 20.655,183 9.291,184 8.315,185 36.473,186 2.815,187 152,188 302.764,189 71,190 7.889,191 5.517,192 5.398,193 6.68,194 7.302,195 5.07,196 1.507,197 2.701,198 46601,199 62.301,200 85.805,201 99.43,202 5.947,203 3.897,204 3.626,205 3.441,206 3.467,207 3.383,208 0.076,209 0.119,210 0.073,211 0.056,212 0.188,213 0.054,214 1.926,215 1.896,216 1.737,217 1.699,218 1.952,219 1.935,220 1.645,221 1.558,222 1.508,223 1.8,224 1.537,225 1.484,226 1.775,227 1.761,228 16.767,229 1.054,230 60.823,231 371.391,232 372,233 29.718,234 25.675,235 24.38,236 13.553,237 25.675,238 23.108,239 23.108,240 163.786,241 44.561,242 964.492,243 907.512,244 1157.3,245 832,246 778.335,247 775.526,248 726,249 638.628,250 5.382,251 5.493,252 0.014,253 55.202,254 1.696,255 -0.207,256 0.043,257 7.595,258 0.214,259 5.208,260 4.565,261 4.487,262 4.459,263 5.566,264 5.774,265 4.812,266 5.796,267 6,268 4.851,269 4.835,270 5.892,271 6.103,272 5.009,273 4.977,274 4.944,275 6.017,276 6.226,277 5.116,278 5.09,279 7.265,280 5.059,281 6.117,282 6.323,283 5.238,284 5.168,285 7.559,286 5.137,287 0.326,288 47.892,289 1.032,290 2.201,291 134.788,292 1.655,293 59.306,294 233.866,295 25.409,296 2.021,297 330.266,298 2.893,299 3.254,300 525.828,301 2.492,302 3.655,303 83.946,304 23.497,305 390.964,306 34.428,307 2.603,308 4.038,309 95.516,310 27.649,311 408.784,312 39.472,313 3.659,314 4.384,315 106.595,316 30.037,317 43.423,318 186,319 75,320 0.247,321 0.547,322 0.712,323 0.815,324 0.853,325 0.87,326 0.91,327 -0.32,328 -0.46,329 -0.62,330 35.4,332 6,334 2,335 5,339 10,340 2,344 7,345 2,347 2,348 2,349 15,352 8,353 4,354 7,355 2,356 16,357 2,358 1,359 6,360 3,361 7,363 10,366 11,367 4,368 4,369 4,370 6,371 2,372 4,373 12,374 1,375 8,376 3,377 12,379 4,380 1,381 3,382 15,384 8,385 1,386 13,387 1,388 7,389 3,390 1,391 1,392 17,393 4,394 4,395 4,396 11,397 3,398 11,399 3,400 6,401 16,402 2,403 11,404 4,405 12,406 2,407 15,408 5,409 4,410 16,411 1,412 11,413 4,414 15,416 12,417 6,418 7096,419 27.526,420 27.526,421 27.526,422 27.526,423 27.526,424 22.952,425 28.075,426 2.878,427 1.747,428 1.041,429 0.783,430 0.662,432 5.148,434 323.51,436 0.25,437 0.33,438 0.33,439 0.6,440 0.17,442 0.38,443 4.26,444 3.947,445 6.663,446 4.096,447 3.125,448 3.507,449 2.376,450 10.538,451 3.028,452 4.075,453 3.825,454 6.155,455 3.883,456 2.896,457 3.474,458 2.376,459 9.068,460 2.849,461 4.02,462 6.053,463 3.836,464 2.851,465 3.346,466 2.021,467 8.714,468 2.795,469 3.917,470 3.717,471 5.955,472 3.188,473 1.967,474 8.344,475 3.89,476 3.607,477 5.88,478 3.611,479 2.614,480 3.159,481 1.925,482 8.09,483 2.601,484 3.821,485 3.551,486 5.314,487 3.474,488 2.536,489 1.906,490 6.837,491 2.405,492 3.782,493 3.511,494 5.298,495 3.413,496 2.416,497 3.004,498 1.888,499 6.794,500 2.375,501 3.684,502 5.288,503 3.367,504 2.365,505 2.868,506 1.668,507 6.732,508 2.363,509 3.496,510 2.772,511 5.003,512 3.149,513 2.124,514 5.004}
{0 CHEMBL541740,1 1,2 3,3 7,4 8,5 36.164,6 4.927,7 1461,8 731,9 2.084,10 1.573,11 0.477,12 0.832,13 13,14 -0.126,15 -0.012,16 0.071,17 64.362,18 8.701,19 435.531,20 128.502,21 435.531,22 435.531,23 341.362,24 195.835,25 435.531,26 435.531,27 435.531,28 21.315,29 0.255,30 1.745,31 1.715,32 499.109,33 2.039,34 5.854,35 6.456,36 19.463,37 2.014,38 2.033,39 61.067,40 132347,41 165.427,42 100489,43 648.242,44 98,45 30.167,46 722.057,47 43.074,48 1016.77,49 102.981,50 99.978,51 112.468,52 2.014,53 73327,54 3.621,55 165.427,56 589.222,57 272,58 368.921,59 681.76,60 891.927,61 38.25,62 38.25,63 1,64 1,65 3.492,66 2.328,67 0.067,68 0.986,69 18,70 -0.064,71 0.012,72 -0.08,73 9.2,74 14.333,75 0.467,76 3.706,77 3.172,78 3.929,79 0.115,80 21.067,81 11.077,82 47,83 17.6,84 38.94,85 562.467,86 581.222,87 39.801,88 33.174,89 0.322,90 0.262,91 0.102,92 0.961,93 -0.126,94 18.002,95 380.695,97 14.964,98 38.23,99 6.465,100 178.149,101 4.656,102 4.791,103 4.15,104 4.045,105 4.052,106 4.651,107 4.65,108 6.751,109 4.604,110 5.726,111 5.949,112 4.737,113 6.981,114 4.709,115 4.953,116 7.312,117 7.157,118 1.398,119 7.716,120 13.019,121 2.582,122 16.838,123 2.817,124 73.862,125 18.653,126 28.722,127 78.393,128 19.508,129 30.539,130 3.954,131 32.628,132 32.628,133 32.628,134 32.628,135 32.628,136 30.527,137 19.408,138 33.057,139 9.155,140 4.617,141 115.373,142 116.5,143 3.806,144 3.676,145 2.69,146 2.64,147 3.021,148 2.969,149 2.179,150 4.936,151 1.908,152 2.987,153 2.092,154 2.889,155 2.502,156 1.502,157 1.943,158 1.499,159 22.933,160 52.5,161 67.24,162 67.315,163 0.732,164 3.751,165 38511,166 1.869,167 5.644,168 5010,169 10.123,170 5.558,171 303.186,172 7.146,173 717.88,174 99,175 32,176 51,177 11.528,178 4.174,179 4.58,180 5.418,181 78,182 19.538,183 8.737,184 8.356,185 34.443,186 2.856,187 145.667,188 283.294,189 64,190 7.848,191 5.427,192 5.268,193 6.589,194 7.125,195 4.936,196 1.502,197 2.69,198 39422,199 60.063,200 80.528,201 89.597,202 5.947,203 3.88,204 3.554,205 3.421,206 3.448,207 3.366,208 0.082,209 0.128,210 0.079,211 0.06,212 0.203,213 0.058,214 1.812,215 1.762,216 1.712,217 1.661,218 1.917,219 1.918,220 1.631,221 1.553,222 1.5,223 1.799,224 1.497,225 1.433,226 1.752,227 1.747,228 16.705,229 1.059,230 58.35,231 363.132,232 345,233 28.908,234 24.013,235 22.718,236 12.991,237 24.013,238 21.998,239 21.998,240 153.816,241 42.634,242 914.492,243 855.52,244 1082.41,245 782,246 722.335,247 717.547,248 670,249 639.672,250 5.393,251 5.59,252 0.021,253 52.016,254 1.688,255 -0.531,256 0.282,257 7.325,258 0.115,259 5.204,260 4.511,261 4.435,262 4.401,263 5.564,264 5.781,265 4.785,266 5.792,267 6,268 4.821,269 4.803,270 5.893,271 6.109,272 4.951,273 4.947,274 4.906,275 6.011,276 6.226,277 5.055,278 5.06,279 7.228,280 5.016,281 6.121,282 6.339,283 5.188,284 5.133,285 7.535,286 5.092,287 0.317,288 46.805,289 1.054,290 2.086,291 143.037,292 1.655,293 60.938,294 234.49,295 25.782,296 2.074,297 338.325,298 2.931,299 3.078,300 529.394,301 2.584,302 3.447,303 86.253,304 22.938,305 411.838,306 34.803,307 2.581,308 3.808,309 96.906,310 26.997,311 416.607,312 40.203,313 3.648,314 4.133,315 109.736,316 29.02,317 44.301,318 252,319 70,320 0.248,321 0.545,322 0.75,323 0.845,324 0.873,325 0.885,326 0.94,327 0.02,328 -0.13,329 -0.33,330 32.7,331 2,332 6,333 1,334 2,335 5,339 5,340 1,344 7,345 2,347 2,348 2,349 11,352 8,353 4,354 7,355 2,356 11,357 2,358 1,359 6,360 3,361 7,363 5,366 11,367 4,368 4,369 4,370 6,371 2,372 3,373 12,374 1,375 8,376 3,377 10,379 4,380 1,381 3,382 13,384 8,385 1,386 10,387 1,388 7,389 3,390 1,391 1,392 14,393 4,394 4,395 4,396 10,397 3,398 9,399 3,400 6,401 15,402 2,403 11,404 4,405 12,406 2,407 12,408 5,409 4,410 12,411 1,412 11,413 4,414 13,416 9,417 4,418 5982,419 25.526,420 25.526,421 25.526,422 25.526,423 25.526,424 21.986,425 26.075,426 2.909,427 1.522,428 0.875,429 0.684,430 0.602,432 5.385,434 149.69,436 0.25,437 0.33,438 0.33,439 0.6,440 0.17,442 0.38,443 4.259,444 3.947,445 6.663,446 4.096,447 3.125,448 3.506,449 2.376,450 10.538,451 3.028,452 4.044,453 3.825,454 6.149,455 3.87,456 2.884,457 3.353,458 2.376,459 9.027,460 2.835,461 4.019,462 6.05,463 3.836,464 2.851,465 3.191,466 2.021,467 8.706,468 2.795,469 3.891,470 3.715,471 5.95,472 3.184,473 1.967,474 8.314,475 3.863,476 3.607,477 5.878,478 3.602,479 2.604,480 3.029,481 1.925,482 8.075,483 2.594,484 3.821,485 3.551,486 5.305,487 3.474,488 2.536,489 1.906,490 6.798,491 2.379,492 3.69,493 3.51,494 5.298,495 3.38,496 2.382,497 2.87,498 1.888,499 6.79,500 2.37,501 3.501,502 5.008,503 3.175,504 2.158,505 2.661,506 1.668,507 5.82,508 2.177,509 3.445,510 2.772,511 4.95,512 3.079,513 2.063,514 5.721}
{0 CHEMBL549731,1 1,2 3,3 7,4 8,5 38.381,6 4.983,7 1722,8 831,9 2.119,10 1.6,11 0.497,12 0.841,13 13,14 -0.135,15 -0.008,16 0.047,17 76.251,18 9.184,19 411.989,20 128.502,21 400.217,22 411.989,23 317.82,24 194.97,25 411.989,26 411.989,27 411.989,28 21.382,29 0.255,30 1.786,31 1.741,32 532.332,33 2.031,34 5.94,35 6.529,36 19.802,37 2.014,38 2.084,39 65.367,40 183010,41 175.437,42 137644,43 688.71,44 103,45 31.833,46 698.515,47 44.545,48 1047.22,49 104.963,50 105.196,51 117.551,52 2.014,53 99106,54 3.637,55 175.437,56 647.2,57 318,58 397.18,59 722.18,60 960.88,61 41.647,62 41.647,63 1,64 1,65 3.493,66 2.399,67 0.075,68 0.981,69 22,70 -0.051,71 0.002,72 -0.035,73 9.7,74 14.579,75 0.478,76 3.742,77 3.142,78 3.978,79 0.092,80 20.614,81 11,82 46,83 17.933,84 38.713,85 611.59,86 639.2,87 38.745,88 34.328,89 0.322,90 0.262,91 0.102,92 0.962,93 -0.121,94 16.71,95 380.695,97 13.198,98 38.23,99 6.465,100 200.181,101 4.725,102 4.853,103 4.273,104 4.157,105 4.17,106 4.766,107 4.753,108 6.805,109 4.715,110 5.754,111 5.959,112 4.829,113 7.024,114 4.804,115 5.022,116 7.338,117 7.196,118 1.543,119 8.097,120 13.948,121 2.924,122 18.287,123 3.185,124 72.466,125 20.321,126 28.965,127 79.802,128 21.778,129 32.303,130 4.063,131 37.352,132 37.352,133 37.352,134 37.352,135 37.352,136 34.094,137 22.125,138 37.835,139 10.441,140 4.745,141 121.435,142 129,143 3.808,144 3.83,145 2.844,146 2.794,147 3.029,148 2.976,149 2.596,150 5.542,151 1.961,152 3.362,153 2.48,154 3.046,155 2.784,156 1.805,157 2.318,158 1.749,159 25.833,160 65,161 70.546,162 82.817,163 0.924,164 3.728,165 55330,166 1.894,167 5.805,168 6349.62,169 10.451,170 5.737,171 348.635,172 7.411,173 790.93,174 106,175 37,176 57,177 12.75,178 4.357,179 4.842,180 6.072,181 90,182 21.793,183 9.89,184 8.269,185 38.655,186 2.769,187 157.833,188 328.475,189 77,190 7.931,191 5.606,192 5.531,193 6.786,194 7.556,195 5.542,196 1.805,197 2.844,198 54366,199 65.307,200 92.995,201 109.694,202 5.947,203 4.055,204 3.629,205 3.46,206 3.479,207 3.414,208 0.075,209 0.111,210 0.068,211 0.052,212 0.176,213 0.051,214 1.929,215 1.899,216 1.745,217 1.706,218 1.954,219 1.942,220 1.673,221 1.615,222 1.572,223 1.817,224 1.552,225 1.499,226 1.824,227 1.798,228 16.886,229 1.056,230 63.844,231 404.135,232 399,233 31.218,234 27.158,235 25.797,236 14.327,237 27.158,238 24.65,239 24.65,240 173.139,241 46.42,242 1014.83,243 957.744,244 1233.86,245 880,246 843.306,247 841.267,248 789,249 645.639,250 5.43,251 5.736,252 0.015,253 59.919,254 1.703,255 0.087,256 0.008,257 7.679,258 0.267,259 5.258,260 4.642,261 4.557,262 4.534,263 5.609,264 5.814,265 4.869,266 5.84,267 6.047,268 4.901,269 4.88,270 5.928,271 6.141,272 5.058,273 5.017,274 4.985,275 6.051,276 6.259,277 5.173,278 5.13,279 7.301,280 5.103,281 6.154,282 6.357,283 5.295,284 5.212,285 7.593,286 5.188,287 0.345,288 47.908,289 1.057,290 2.365,291 135.792,292 1.686,293 60.95,294 234.688,295 26.42,296 2.069,297 327.322,298 2.958,299 3.443,300 529.603,301 2.575,302 3.832,303 86.498,304 24.553,305 394.522,306 35.655,307 2.686,308 4.239,309 97.995,310 28.517,311 408.253,312 40.4,313 3.767,314 4.622,315 109.557,316 30.951,317 44.235,318 186,319 82,320 0.245,321 0.565,322 0.744,323 0.855,324 0.894,325 0.905,326 0.899,327 0.07,328 -0.09,329 -0.29,330 35.9,332 6,334 2,335 5,339 9,340 3,342 1,343 1,344 7,345 2,347 2,348 2,349 14,352 8,353 4,354 10,355 2,356 14,357 2,358 1,359 6,360 3,361 10,363 10,366 11,367 4,368 4,369 4,370 6,371 2,372 6,373 11,374 1,375 8,376 4,377 10,379 5,380 1,381 3,382 13,384 9,385 2,386 13,387 1,388 6,389 3,390 1,391 1,392 17,393 4,394 5,395 4,396 14,397 3,398 9,399 3,400 6,401 16,402 2,403 11,404 4,405 13,406 2,407 14,408 4,409 4,410 14,411 1,412 13,413 5,414 14,415 1,416 13,417 5,418 8214,419 29.491,420 29.491,421 29.491,422 29.491,423 29.491,424 24.247,425 30.129,426 2.763,427 1.518,428 0.749,429 0.481,430 0.403,432 5.244,433 120.698,434 320.347,435 227.408,436 0.25,437 0.33,438 0.33,439 0.6,440 0.17,442 0.38,443 4.53,444 3.947,445 6.663,446 4.102,447 3.128,448 4.474,449 2.376,450 10.54,451 3.054,452 4.259,453 3.825,454 6.542,455 4.067,456 3.083,457 3.506,458 2.376,459 10.334,460 3.018,461 4.034,462 6.137,463 3.838,464 2.854,465 3.353,466 2.021,467 8.974,468 2.798,469 4.019,470 3.718,471 6.046,472 3.193,473 1.967,474 8.699,475 3.891,476 3.607,477 5.945,478 3.662,479 2.676,480 3.185,481 1.925,482 8.296,483 2.626,484 3.857,485 3.551,486 5.876,487 3.59,488 2.592,489 1.906,490 8.067,491 2.581,492 3.821,493 3.511,494 5.305,495 3.474,496 2.536,497 3.026,498 1.888,499 6.798,500 2.379,501 3.69,502 5.298,503 3.379,504 2.38,505 2.873,506 1.668,507 6.79,508 2.369,509 3.502,510 3.13,511 5.118,512 3.158,513 2.135,514 5.347}
{0 CHEMBL553459,1 1,2 3,3 7,4 8,5 36.164,6 4.868,7 1430,8 715,9 2.084,10 1.556,11 0.481,12 0.822,13 12.5,14 -0.131,15 -0.013,16 0.049,17 61.779,18 8.619,19 411.989,20 125.967,21 411.989,22 411.989,23 329.591,24 193.3,25 411.989,26 411.989,27 411.989,28 20.551,29 0.259,30 1.743,31 1.714,32 484.513,33 2.06,34 5.839,35 6.441,36 18.576,37 1.911,38 2.031,39 59.767,40 128766,41 161.674,42 94875.2,43 624.136,44 95,45 29.667,46 698.515,47 42.078,48 990.692,49 102.599,50 97.094,51 109.052,52 1.911,53 70495,54 3.619,55 161.674,56 567.117,57 265,58 359.329,59 664.46,60 868.522,61 37.543,62 37.543,63 1,64 1,65 3.493,66 2.358,67 0.069,68 0.962,69 18,70 -0.057,71 0.032,72 -0.066,73 9.5,74 14.3,75 0.472,76 3.706,77 3.188,78 3.925,79 0.095,80 20.155,81 10.554,82 45,83 17.1,84 38.358,85 542.362,86 559.117,87 38.165,88 33.174,89 0.322,90 0.262,91 0.102,92 0.958,93 -0.09,94 17.295,95 368.924,97 13.986,98 38.23,99 6.466,100 173.471,101 4.628,102 4.762,103 4.132,104 4.014,105 4.025,106 4.648,107 4.622,108 6.738,109 4.584,110 5.701,111 5.918,112 4.713,113 6.984,114 4.693,115 4.926,116 7.311,117 7.115,118 1.359,119 7.371,120 12.445,121 2.514,122 16.08,123 2.753,124 71.512,125 17.846,126 27.363,127 77.197,128 19.122,129 29.632,130 3.935,131 31.974,132 31.974,133 31.974,134 31.974,135 31.974,136 29.873,137 18.91,138 32.399,139 8.87,140 4.597,141 114.397,142 114.5,143 3.814,144 3.696,145 2.71,146 2.662,147 3.029,148 2.9,149 2.127,150 4.925,151 1.871,152 2.943,153 2.072,154 2.858,155 2.502,156 1.502,157 1.866,158 1.498,159 22.433,160 52,161 64.675,162 66.601,163 0.772,164 3.671,165 36616,166 1.864,167 5.615,168 4808.16,169 10.062,170 5.527,171 295.659,172 7.094,173 703.85,174 96,175 31,176 50,177 11.306,178 4.159,179 4.57,180 5.4,181 78,182 19.151,183 8.593,184 8.383,185 33.627,186 2.883,187 144.167,188 276.193,189 63,190 7.83,191 5.414,192 5.257,193 6.58,194 7.124,195 4.925,196 1.502,197 2.71,198 37474,199 58.301,200 79.497,201 88.43,202 5.948,203 3.879,204 3.541,205 3.412,206 3.437,207 3.365,208 0.084,209 0.131,210 0.08,211 0.061,212 0.207,213 0.059,214 1.804,215 1.756,216 1.696,217 1.643,218 1.91,219 1.905,220 1.622,221 1.552,222 1.499,223 1.799,224 1.486,225 1.42,226 1.746,227 1.742,228 16.613,229 1.052,230 56.823,231 354.575,232 336,233 28.201,234 23.53,235 22.237,236 12.589,237 23.53,238 21.516,239 21.516,240 150.917,241 41.994,242 910.492,243 851.255,244 1077.15,245 778,246 719.335,247 714.222,248 667,249 649.222,250 5.36,251 5.368,252 0.004,253 49.482,254 1.702,255 -0.92,256 0.846,257 7.409,258 0.118,259 5.173,260 4.496,261 4.402,262 4.375,263 5.532,264 5.744,265 4.778,266 5.776,267 5.982,268 4.796,269 4.78,270 5.856,271 6.069,272 4.921,273 4.923,274 4.879,275 5.991,276 6.212,277 5.046,278 5.035,279 7.204,280 4.992,281 6.1,282 6.318,283 5.161,284 5.095,285 7.539,286 5.062,287 0.333,288 47.64,289 1.062,290 2.024,291 141.796,292 1.665,293 58.558,294 237.124,295 24.553,296 2.106,297 332.204,298 3.032,299 2.985,300 546.723,301 2.525,302 3.35,303 82.381,304 22.582,305 409.63,306 33.914,307 2.523,308 3.726,309 94.766,310 26.372,311 396.218,312 39.676,313 3.835,314 3.984,315 107.906,316 27.49,317 41.951,318 249,319 69,320 0.252,321 0.553,322 0.755,323 0.845,324 0.871,325 0.884,326 0.93,327 0.21,328 0.05,329 -0.17,330 32.6,331 2,332 5,333 1,334 2,335 5,339 5,340 1,344 7,345 2,347 2,348 2,349 10,352 8,353 4,354 7,355 2,356 9,357 2,358 1,359 6,360 3,361 8,363 5,366 12,367 4,368 4,369 4,370 5,371 2,372 3,373 11,374 1,375 8,376 3,377 8,379 5,380 1,381 3,382 11,384 8,385 1,386 10,387 1,388 6,389 3,390 1,391 1,392 16,393 4,394 4,395 4,396 11,397 3,398 8,399 4,400 6,401 12,402 2,403 11,404 4,405 11,406 2,407 10,408 3,409 4,410 11,411 1,412 11,413 4,414 12,416 11,417 4,418 5608,419 25,420 25,421 25,422 25,423 25,424 21.464,425 25.547,426 2.837,427 1.47,428 0.861,429 0.684,430 0.6,432 5.292,434 145.707,436 0.25,437 0.33,438 0.33,439 0.6,440 0.17,442 0.38,443 4.262,444 3.948,445 6.664,446 4.099,447 3.128,448 3.506,449 2.376,450 10.543,451 3.032,452 4.089,453 3.825,454 6.366,455 3.939,456 2.953,457 3.358,458 2.376,459 9.566,460 2.904,461 4.02,462 6.073,463 3.836,464 2.852,465 3.222,466 2.021,467 8.738,468 2.796,469 3.893,470 3.724,471 5.981,472 3.187,473 1.967,474 8.417,475 3.883,476 3.608,477 5.889,478 3.611,479 2.614,480 3.038,481 1.925,482 8.108,483 2.601,484 3.821,485 3.551,486 5.306,487 3.474,488 2.536,489 1.906,490 6.8,491 2.38,492 3.693,493 3.511,494 5.298,495 3.381,496 2.383,497 2.873,498 1.888,499 6.791,500 2.37,501 3.504,502 5.022,503 3.168,504 2.146,505 2.664,506 1.668,507 5.827,508 2.172,509 3.445,510 2.772,511 4.962,512 3.076,513 2.057,514 5.215}
{0 CHEMBL555042,1 2,2 5,3 9,4 10,5 45.331,6 5.369,7 2481,8 1196,9 2.327,10 1.723,11 0.514,12 0.901,13 14.5,14 -0.081,15 0.014,16 0.021,17 108.414,18 10.623,19 623.868,20 143.441,21 623.868,22 623.868,23 482.615,24 210.774,25 623.868,26 623.868,27 623.868,28 25.43,29 0.229,30 1.877,31 1.809,32 639.616,33 2.777,34 6.001,35 6.575,36 26.954,37 2.143,38 2.128,39 73.6,40 213548,41 199.599,42 195784,43 870.723,44 125,45 35.167,46 867.711,47 50.771,48 1231.72,49 108.545,50 125.937,51 142.663,52 2.143,53 125930,54 3.758,55 199.599,56 783.703,57 432,58 463.258,59 848.03,60 1122.11,61 46.053,62 46.053,63 3,65 3.508,66 2.494,67 0.053,68 0.957,69 27,70 -0.068,71 0.022,72 -0.028,73 8,74 18.984,75 0.477,76 4.068,77 3.606,78 4.289,79 0.083,80 27.913,81 15.329,82 62,83 22.35,84 42.937,85 744.194,86 773.703,87 52.793,88 40.76,89 0.602,90 0.322,91 0.183,92 0.952,93 -0.137,94 20.494,95 385.096,97 16.647,98 38.496,99 6.465,100 231.151,101 4.892,102 5.03,103 4.367,104 4.337,105 4.319,106 4.861,107 4.962,108 6.9,109 4.883,110 5.983,111 6.22,112 5.029,113 7.126,114 4.963,115 5.118,116 7.391,117 7.299,118 1.829,119 10.575,120 18.058,121 3.586,122 24.157,123 3.885,124 95.313,125 26.509,126 40.439,127 100.705,128 27.063,129 41.962,130 4.161,131 41.283,132 41.283,133 41.283,134 41.283,135 41.283,136 38.508,137 24.665,138 41.795,139 11.71,140 4.843,141 121.176,142 140,143 3.809,144 3.754,145 2.77,146 2.717,147 3.084,148 3.151,149 2.48,150 5.806,151 2.146,152 3.362,153 2.454,154 3.17,155 2.97,156 2.015,157 2.18,158 1.908,159 29,160 66,161 90.823,162 83.498,163 1.013,164 4.164,165 76849,166 1.913,167 5.942,168 8376.31,169 10.713,170 5.885,171 399.393,172 7.431,173 875.16,174 128,175 44,176 63,177 14.139,178 4.407,179 4.828,180 5.802,181 98,182 24.096,183 10.699,184 8.074,185 44.001,186 2.574,187 162.167,188 362.569,189 81,190 7.964,191 5.659,192 5.517,193 6.812,194 7.395,195 5.806,196 2.015,197 2.77,198 75354,199 77.944,200 101.167,201 114.24,202 5.947,203 3.914,204 3.653,205 3.587,206 3.597,207 3.502,208 0.065,209 0.101,210 0.062,211 0.047,212 0.16,213 0.046,214 1.929,215 1.899,216 1.798,217 1.749,218 1.963,219 1.966,220 1.747,221 1.704,222 1.655,223 1.904,224 1.623,225 1.574,226 1.855,227 1.839,228 17.773,229 2.683,230 74.344,231 450.31,232 477,233 36.408,234 30.035,235 28.718,236 17.103,237 30.035,238 27.133,239 27.133,240 189.945,241 50.75,242 999.987,243 946.627,244 1223.52,245 872,246 836.121,247 836.433,248 784,249 574.516,250 5.66,251 7.526,252 -0.012,253 70.812,254 1.597,255 1.936,256 3.748,257 7.001,258 0.182,259 5.465,260 4.725,261 4.746,262 4.688,263 5.829,264 6.056,265 4.969,266 6.036,267 6.26,268 5.1,269 5.048,270 6.132,271 6.361,272 5.152,273 5.216,274 5.149,275 6.246,276 6.473,277 5.237,278 5.301,279 7.395,280 5.238,281 6.323,282 6.552,283 5.355,284 5.364,285 7.612,286 5.306,287 0.175,288 33.082,289 0.952,290 2.842,291 117.929,292 1.44,293 79.588,294 206.888,295 36.586,296 1.832,297 303.971,298 2.776,299 4.184,300 497.374,301 2.276,302 4.652,303 109.692,304 31.132,305 373.611,306 47.449,307 2.384,308 5.053,309 123.788,310 35.06,311 395.665,312 52.43,313 3.299,314 5.425,315 134.655,316 36.96,317 56.257,318 216,319 89,320 0.223,321 0.503,322 0.715,323 0.832,324 0.864,325 0.876,326 0.973,327 -1.46,328 -1.54,329 -1.59,330 35.2,331 2,332 9,333 2,334 2,335 5,339 10,340 2,344 7,345 2,347 1,348 1,349 21,352 7,353 4,354 7,355 1,356 23,357 1,358 1,359 7,360 2,361 6,363 14,366 14,367 2,368 4,369 4,370 6,371 1,372 10,373 15,374 1,375 7,376 2,377 11,379 11,380 1,381 3,382 16,384 8,385 1,386 11,388 10,389 2,391 1,392 22,393 3,394 5,395 3,396 12,398 12,399 2,400 8,401 21,402 1,403 11,404 2,405 13,406 2,407 14,408 3,409 5,410 18,412 10,413 4,414 16,416 14,417 4,418 9334,419 32.469,420 32.469,421 32.469,422 32.469,423 32.469,424 27.934,425 33.131,426 3.363,427 1.849,428 1.012,429 0.776,430 0.696,432 5.612,434 658.151,436 0.25,437 0.33,438 0.33,439 0.7,440 0.17,442 0.4,443 4.26,444 3.947,445 6.663,446 4.096,447 3.125,448 3.506,449 2.376,450 10.538,451 3.028,452 4.152,453 3.877,454 6.411,455 3.981,456 3.005,457 3.457,458 2.021,459 9.776,460 2.926,461 4.037,462 6.148,463 3.861,464 2.875,465 3.356,466 1.995,467 9.019,468 2.826,469 3.945,470 3.732,471 6.016,472 3.314,473 1.967,474 8.551,475 3.921,476 3.607,477 5.88,478 3.657,479 2.659,480 3.184,481 1.925,482 8.083,483 2.651,484 3.885,485 3.551,486 5.598,487 3.602,488 2.604,489 1.897,490 7.725,491 2.594,492 3.821,493 3.521,494 5.386,495 3.474,496 2.536,497 3.029,498 1.888,499 6.918,500 2.38,501 3.691,502 5.305,503 3.383,504 2.395,505 2.871,506 1.668,507 6.798,508 2.37,509 3.607,510 2.842,511 5.298,512 3.373,513 2.38,514 6.638}
{0 CHEMBL557497,1 1,2 3,3 7,4 8,5 37.91,6 4.817,7 1463,8 732,9 2.127,10 1.429,11 0.499,12 1.031,13 12,14 -0.133,15 0.006,16 0.049,17 65.331,18 8.743,19 411.989,20 129.401,21 444.208,22 411.989,23 317.82,24 179.084,25 411.989,26 411.989,27 411.989,28 22.25,29 0.268,30 1.741,31 1.713,32 493.779,33 2.058,34 5.846,35 6.445,36 18.951,37 1.84,38 2.084,39 60.733,40 139515,41 169.694,42 100972,43 632.156,44 96,45 29.833,46 698.515,47 43.424,48 1015.89,49 102.877,50 98.17,51 109.972,52 1.84,53 75415,54 3.617,55 169.694,56 583.892,57 273,58 370.459,59 682.97,60 895.681,61 38.087,62 38.44,63 2,64 1,65 3.51,66 2.395,67 0.067,68 0.934,69 23,70 -0.051,71 0.02,72 -0.052,73 9.4,74 14.353,75 0.475,76 3.72,77 3.18,78 3.936,79 0.09,80 20.425,81 10.655,82 45,83 16.933,84 37.671,85 557.137,86 575.892,87 42.308,88 34.412,89 0.634,90 0.322,91 0.198,92 0.941,93 -0.118,94 18.945,95 380.695,97 15.181,98 44.13,99 6.524,100 181.811,101 4.64,102 4.769,103 4.199,104 4.055,105 4.049,106 4.663,107 4.626,108 6.729,109 4.583,110 5.682,111 5.891,112 4.723,113 6.966,114 4.696,115 4.981,116 7.297,117 7.121,118 1.401,119 7.801,120 13.46,121 2.545,122 16.454,123 2.809,124 71.176,125 18.362,126 26.94,127 79.133,128 19.966,129 30.071,130 3.954,131 33.051,132 33.051,133 33.051,134 33.051,135 33.051,136 30.95,137 19.884,138 33.795,139 9.323,140 4.619,141 115.127,142 116.5,143 3.825,144 3.666,145 2.681,146 2.629,147 3.017,148 2.812,149 2.098,150 4.918,151 1.77,152 2.902,153 1.984,154 2.714,155 2.496,156 1.502,157 1.688,158 1.455,159 23.267,160 52.5,161 67.277,162 65.97,163 0.719,164 3.591,165 38711,166 1.869,167 5.643,168 5018.41,169 10.123,170 5.565,171 303.416,172 7.134,173 735.92,174 97,175 31,176 51,177 11.694,178 4.174,179 4.57,180 5.409,181 78,182 19.529,183 8.706,184 8.356,185 34.425,186 2.856,187 145.667,188 285.294,189 64,190 7.845,191 5.418,192 5.257,193 6.573,194 7.114,195 4.918,196 1.502,197 2.681,198 39616,199 59.949,200 80.023,201 88.922,202 6.093,203 3.879,204 3.625,205 3.418,206 3.432,207 3.365,208 0.082,209 0.128,210 0.079,211 0.06,212 0.203,213 0.058,214 1.788,215 1.74,216 1.673,217 1.623,218 1.898,219 1.885,220 1.61,221 1.552,222 1.498,223 1.798,224 1.483,225 1.418,226 1.743,227 1.739,228 16.685,229 1.058,230 58.01,231 361.84,232 345,233 29.263,234 24.157,235 22.326,236 12.64,237 24.761,238 21.51,239 21.937,240 160.716,241 42.674,242 927.352,243 886.298,244 1117.05,245 812,246 727.363,247 730.138,248 680,249 650.526,250 5.362,251 5.257,252 0.009,253 85.136,254 1.768,255 -1.435,256 2.06,257 7.666,258 0.115,259 5.181,260 4.524,261 4.432,262 4.386,263 5.522,264 5.731,265 4.806,266 5.773,267 5.978,268 4.817,269 4.791,270 5.86,271 6.073,272 4.985,273 4.942,274 4.894,275 5.993,276 6.207,277 5.087,278 5.055,279 7.218,280 5.005,281 6.087,282 6.296,283 5.226,284 5.121,285 7.527,286 5.076,287 0.34,288 48.67,289 1.078,290 2.087,291 139.901,292 1.681,293 59.417,294 234.679,295 24.213,296 2.083,297 330.624,298 2.974,299 3.085,300 537.085,301 2.517,302 3.457,303 84.71,304 23.228,305 391.114,306 33.918,307 2.658,308 3.834,309 98.554,310 27.566,311 408.493,312 39.209,313 3.792,314 4.122,315 111.386,316 29.077,317 42.044,318 226,319 69,320 0.261,321 0.557,322 0.76,323 0.857,324 0.886,325 0.899,326 0.999,327 0.21,328 0.05,329 -0.17,330 32.3,332 6,334 3,335 5,339 5,340 1,344 7,345 2,347 2,348 2,349 8,352 8,353 4,354 7,355 2,356 9,357 2,358 1,359 6,360 3,361 6,363 5,366 10,367 4,368 4,369 4,370 4,371 2,372 3,373 10,374 1,375 8,376 3,377 9,379 3,380 1,381 3,382 12,384 8,385 1,386 10,387 1,388 5,389 3,390 1,391 1,392 12,393 4,394 4,395 4,396 9,397 3,398 7,399 2,400 6,401 12,402 2,403 11,404 4,405 10,406 2,407 11,408 4,409 4,410 10,411 1,412 11,413 4,414 11,416 7,417 4,418 6027,419 25.491,420 25.491,421 25.491,422 25.491,423 25.491,424 21.951,425 26.375,426 2.816,427 1.441,428 0.781,429 0.586,430 0.503,432 5.292,434 149.794,436 0.25,437 0.33,438 0.33,439 0.6,440 0.17,442 0.38,443 4.259,444 4.093,445 6.663,446 4.095,447 3.124,448 3.506,449 2.95,450 10.538,451 3.027,452 4.037,453 3.946,454 6.139,455 3.856,456 2.87,457 3.352,458 2.376,459 8.976,460 2.818,461 4.019,462 6.046,463 3.836,464 2.851,465 3.19,466 2.376,467 8.697,468 2.795,469 3.891,470 3.803,471 5.944,472 3.181,473 2.021,474 8.284,475 3.856,476 3.711,477 5.874,478 3.594,479 2.595,480 3.029,481 1.967,482 8.058,483 2.585,484 3.821,485 3.606,486 5.304,487 3.474,488 2.536,489 1.925,490 6.797,491 2.378,492 3.689,493 3.551,494 5.298,495 3.379,496 2.38,497 2.869,498 1.906,499 6.789,500 2.369,501 3.498,502 5.005,503 3.155,504 2.131,505 2.659,506 1.888,507 5.812,508 2.161,509 3.445,510 3.492,511 4.945,512 3.076,513 2.057,514 5}