"molecule_id","ALOGP2","AMR","ATS1e","ATS1i","ATS1m","ATS1p","ATS1v","ATS2e","ATS2i","ATS2m","ATS2p","ATS2s","ATS2v","ATS3e","ATS3i","ATS3m","ATS3p","ATS3v","ATS4e","ATS4i","ATS4m","ATS4p","ATS4v","ATS5e","ATS5i","ATS5m","ATS5p","ATS5v","ATS6e","ATS6i","ATS6m","ATS6p","ATS6s","ATS6v","ATS7e","ATS7i","ATS7p","ATS7v","ATS8e","ATS8i","ATS8m","ATS8p","ATS8s","ATS8v","ATSC1i","ATSC1m","ATSC1p","ATSC1v","ATSC2i","ATSC2m","ATSC2p","ATSC2v","ATSC3i","ATSC3m","ATSC3p","ATSC3v","ATSC4i","ATSC4m","ATSC4p","ATSC4v","ATSC5i","ATSC5m","ATSC5p","ATSC5v","ATSC6i","ATSC6m","ATSC6p","ATSC6v","ATSC7i","ATSC7p","ATSC7v","ATSC8i","ATSC8m","ATSC8p","ATSC8v","BBI","BID","CENT","Chi0_AEA.bo.","Chi0_AEA.dm.","Chi0_AEA.ed.","Chi0_AEA.ri.","Chi0_EA","Chi0_EA.bo.","Chi0_EA.ed.","Chi0_EA.ri.","Chi1_AEA.bo.","Chi1_AEA.dm.","Chi1_AEA.ed.","Chi1_AEA.ri.","Chi1_EA","Chi1_EA.bo.","Chi1_EA.ri.","CIC0","CID","DBI","Eig02_AEA.dm.","Eig05_AEA.ri.","Eig05_EA.ri.","Eig07_AEA.dm.","Eig08_AEA.dm.","Eig08_EA","Eig09_AEA.dm.","Eig09_AEA.ed.","Eig09_EA","Eig09_EA.ed.","Eig10_AEA.bo.","Eig10_AEA.dm.","Eig10_AEA.ed.","Eig10_AEA.ri.","Eig10_EA","Eig10_EA.bo.","Eig10_EA.ed.","Eig10_EA.ri.","Eig11_AEA.bo.","Eig11_AEA.dm.","Eig11_AEA.ed.","Eig11_AEA.ri.","Eig11_EA","Eig11_EA.bo.","Eig11_EA.ed.","Eig11_EA.ri.","Eig12_AEA.dm.","Eig12_AEA.ed.","Eig12_AEA.ri.","Eig12_EA","Eig12_EA.bo.","Eig12_EA.ed.","Eig12_EA.ri.","Eig13_AEA.bo.","Eig13_AEA.dm.","Eig13_AEA.ri.","Eig13_EA","Eig13_EA.bo.","Eig13_EA.ed.","Eig13_EA.ri.","Eig14_AEA.dm.","Eig14_AEA.ri.","Eig15_AEA.ed.","Eta_alpha","Eta_betaS","Eta_C","Eta_C_A","Eta_epsi","Eta_L","GATS2p","GATS2v","GATS8i","GGI7","HDcpx","IAC","IDM","ISIZ","IVDM","MDDD","MPC01","MPC02","MPC03","MPC04","MPC05","MPC06","MPC07","MPC08","MW","MWC01","MWC02","MWC03","MWC04","MWC05","MWC06","MWC07","MWC08","MWC09","MWC10","nAT","nBO","nBT","nCs","nCsp3","nH","ON0V","ON1V","piID","piPC04","piPC05","piPC06","piPC07","Pol","Psi_e_0","Psi_e_1","Psi_i_0","Psi_i_1","P_VSA_e_1","P_VSA_LogP_7","P_VSA_m_1","P_VSA_MR_5","P_VSA_p_1","P_VSA_s_2","P_VSA_v_1","RBN","RDSQ","S0K","SAtot","Se","Si","SM02_AEA.bo.","SM02_AEA.dm.","SM02_AEA.ed.","SM02_EA","SM02_EA.ed.","SM03_AEA.dm.","SM03_AEA.ed.","SM04_AEA.dm.","SM04_AEA.ed.","SM04_AEA.ri.","SM04_EA","SM04_EA.ed.","SM05_AEA.dm.","SM05_AEA.ed.","SM05_AEA.ri.","SM06_AEA.dm.","SM06_AEA.ed.","SM06_AEA.ri.","SM06_EA","SM06_EA.ed.","SM07_AEA.dm.","SM07_AEA.ed.","SM07_AEA.ri.","SM08_AEA.ed.","SM08_AEA.ri.","SM08_EA","SM08_EA.bo.","SM09_AEA.ed.","SM10_AEA.ed.","SM10_EA","SM10_EA.bo.","SM11_AEA.ed.","SM12_AEA.ed.","SM12_EA","SM13_AEA.ed.","SNar","Sp","SpAD_AEA.bo.","SpAD_AEA.dm.","SpAD_AEA.ed.","SpAD_AEA.ri.","SpAD_EA","SpAD_EA.ed.","SpAD_EA.ri.","SpDiam_AEA.bo.","SpMax2_Bh.m.","SpMax3_Bh.e.","SpMax3_Bh.i.","SpMax3_Bh.m.","SpMax3_Bh.p.","SpMax3_Bh.v.","SpMax5_Bh.e.","SpMax5_Bh.i.","SpMax5_Bh.m.","SpMax5_Bh.p.","SpMax5_Bh.v.","SpMax6_Bh.e.","SpMax6_Bh.i.","SpMax6_Bh.m.","SpMax6_Bh.p.","SpMax6_Bh.v.","SpMax8_Bh.e.","SpMax8_Bh.m.","SpMax8_Bh.p.","SpMax8_Bh.v.","SpMin1_Bh.s.","SpMin2_Bh.s.","SpMin4_Bh.e.","SpMin4_Bh.m.","SpMin4_Bh.s.","SpMin5_Bh.e.","SpMin5_Bh.i.","SpMin5_Bh.m.","SpMin5_Bh.p.","SpMin5_Bh.s.","SpMin5_Bh.v.","SpMin6_Bh.e.","SpMin6_Bh.i.","SpMin6_Bh.m.","SpMin6_Bh.p.","SpMin6_Bh.v.","SpMin8_Bh.m.","SpMin8_Bh.p.","SpMin8_Bh.s.","SpMin8_Bh.v.","SRW02","SRW04","SRW06","SRW08","SRW10","SssCH2","Sv","TIC0","TIC1","TIC2","TIC3","TIC4","TIC5","TPC","TWC","VAR","VvdwMG","Vx","Wap","X0v","X1","X1Kup","X1MulPer","X1Per","X1sol","X1v","X2","X2sol","X2v","X3Av","X4","X4Av","X4sol","X4v","X5","X5sol","X5v","Xindex","XMOD","Xt","ZM1","ZM1Mad","ZM2","ZM2Mad","Eig07_AEA.ri.","ICR","SpMax4_Bh.e.","SpMax4_Bh.i.","SpMax4_Bh.m.","SpMax4_Bh.p.","SpMax4_Bh.v.","SpMin4_Bh.i.","SpMin4_Bh.p.","SpMin4_Bh.v.","X3v","ATSC7e","ATSC7m","SpMax8_Bh.i.","SpMax2_Bh.e.","SpMax2_Bh.i.","SpMax2_Bh.p.","SpMax2_Bh.v.","SpMin2_Bh.e.","SpMin2_Bh.i.","SpMin2_Bh.p.","SpMin2_Bh.v.","ATS1s","ATS3s","ATS4s","ATS5s","ATSC5e","ATSC8e","BAC","BLTA96","BLTD48","BLTF96","Chi0_EA.dm.","Chi1_EA.ed.","DELS","DLS_02","DLS_06","DLS_07","Dz","Eig02_AEA.ed.","Eig02_AEA.ri.","Eig02_EA","Eig02_EA.ed.","Eig03_AEA.dm.","Eig03_AEA.ed.","Eig03_AEA.ri.","Eig03_EA","Eig03_EA.ed.","Eig03_EA.ri.","Eig05_AEA.bo.","Eig05_AEA.dm.","Eig05_AEA.ed.","Eig05_EA","Eig05_EA.bo.","Eig05_EA.ed.","Eig06_AEA.bo.","Eig06_AEA.dm.","Eig06_AEA.ed.","Eig06_AEA.ri.","Eig06_EA","Eig06_EA.bo.","Eig06_EA.ed.","Eig06_EA.ri.","Eig07_EA","Eig07_EA.bo.","Eig07_EA.ed.","Eig07_EA.ri.","Eig08_AEA.ri.","Eig08_EA.ed.","Eig08_EA.ri.","Eig12_AEA.bo.","Eig13_AEA.ed.","Eig14_AEA.bo.","Eig14_AEA.ed.","Eig15_AEA.ri.","Eta_B","GATS6m","GGI1","GGI2","GGI3","GGI4","GGI5","GMTI","H.050","IDDM","IDET","IDMT","LPRS","MLOGP","MPC09","MPC10","nHAcc","nHDon","nHet","nSK","ON0","ON1","piPC01","piPC02","piPC03","piPC08","piPC09","P_VSA_p_2","P_VSA_s_6","P_VSA_v_2","Qindex","Ram","S1K","SAacc","SCBO","SM02_AEA.ri.","SM02_EA.bo.","SM02_EA.ri.","SM03_AEA.bo.","SM03_AEA.ri.","SM03_EA","SM03_EA.bo.","SM03_EA.ed.","SM03_EA.ri.","SM04_AEA.bo.","SM04_EA.bo.","SM04_EA.ri.","SM05_AEA.bo.","SM05_EA","pXC50" {1 3.36,2 98.57,3 4.046,4 4.161,5 3.711,6 3.469,7 3.458,8 4.591,9 4.742,10 4.065,11 3.889,12 5.78,13 3.85,14 4.887,15 5.066,16 4.185,17 4.008,18 3.958,19 5.014,20 5.246,21 4.132,22 4.051,23 3.955,24 4.947,25 5.18,26 4.073,27 3.988,28 3.895,29 4.877,30 5.099,31 3.933,32 3.916,33 6.034,34 3.83,35 4.901,36 5.15,37 3.808,38 3.719,39 4.68,40 4.915,41 3.722,42 3.661,43 5.928,44 3.576,45 0.772,46 11.647,47 4.386,48 5.453,49 1.18,50 27.264,51 8.236,52 9.995,53 1.33,54 33.921,55 9.544,56 12.775,57 1.372,58 41.995,59 10.596,60 14.653,61 1.271,62 42.985,63 10.159,64 14.205,65 1.181,66 33.446,67 9.182,68 12.989,69 1.081,70 8.018,71 12.128,72 0.936,73 27.333,74 6.869,75 10.285,76 42,77 3.34,78 1097,79 17.552,80 17.552,81 17.552,82 17.552,83 17.552,84 16.192,85 9.998,86 18.404,87 14.208,88 14.208,89 14.208,90 14.208,91 14.208,92 12.159,93 15.669,94 3.795,95 4.012,96 4,97 3.727,98 3.064,99 1.835,100 2.229,101 1.974,102 1.535,103 1.919,104 4.067,105 1.209,106 2.925,107 2.4,108 1.873,109 3.645,110 1.942,111 1.039,112 1.352,113 2.738,114 0.933,115 2.099,116 1.549,117 3.305,118 1.657,119 0.763,120 0.993,121 1.823,122 0.68,123 1.24,124 3.008,125 1.302,126 0.395,127 0.406,128 0.9,129 0.349,130 1.15,131 0.891,132 0.954,133 0.097,134 0.099,135 0.216,136 0.082,137 0.631,138 0.611,139 2.367,140 12.4,141 18.75,142 28.165,143 1.043,144 32.3,145 7.808,146 1.477,147 1.094,148 0.977,149 0.47,150 1.7,151 92.428,152 8.197,153 282.193,154 4.646,155 25.783,156 3.401,157 3.761,158 4.043,159 4.277,160 4.454,161 4.585,162 4.71,163 4.828,164 399.51,165 3.401,166 4.963,167 5.826,168 6.718,169 7.605,170 8.505,171 9.404,172 10.31,173 11.215,174 12.126,175 50,176 29,177 52,178 5,179 9,180 23,181 8.433,182 2.589,183 9.383,184 5.235,185 5.677,186 6.024,187 6.38,188 43,189 10.104,190 4.555,191 18.48,192 15.607,193 188.338,194 171.356,195 188.338,196 60.227,197 188.338,198 206.67,199 188.338,200 7,201 227.779,202 128.382,203 524.773,204 51.334,205 57.486,206 4.864,207 1.535,208 5.849,209 4.443,210 6.706,211 1.209,212 7.452,213 1.039,214 9.154,215 2.925,216 6.089,217 10.836,218 0.763,219 10.912,220 2.738,221 0.395,222 12.705,223 1.823,224 8.052,225 15.335,226 0.097,227 14.523,228 0.9,229 16.359,230 0.216,231 10.189,232 12.374,233 18.21,234 20.072,235 12.419,236 15.311,237 21.943,238 23.823,239 14.701,240 25.709,241 18.323,242 31.426,243 44.439,244 48.997,245 46.953,246 44.135,247 44.09,248 131.589,249 39.968,250 5.618,251 4.058,252 3.722,253 3.76,254 3.667,255 3.543,256 3.552,257 3.309,258 3.384,259 3.245,260 3.049,261 3.082,262 3.073,263 3.122,264 2.927,265 2.806,266 2.822,267 2.958,268 2.764,269 2.667,270 2.68,271 1.344,272 1.144,273 1.519,274 1.654,275 0.806,276 1.307,277 1.264,278 1.524,279 1.536,280 0.689,281 1.563,282 1.078,283 1.019,284 1.346,285 1.379,286 1.361,287 1.145,288 1.223,289 0.153,290 1.211,291 4.078,292 5.425,293 6.95,294 8.557,295 10.212,296 1.412,297 30.367,298 92.428,299 200.625,300 254.683,301 265.438,302 267.438,303 267.438,304 7.3,305 12.642,306 107,307 191.18,308 458.239,309 13671,310 15.606,311 12.791,312 8.407,313 8.077,314 6.609,315 13.488,316 10.567,317 11.994,318 12.809,319 9.149,320 0.118,321 7.676,322 0.069,323 8.422,324 4.865,325 5.924,326 6.738,327 3.575,328 0.346,329 89.316,330 0.234,331 142,332 190.211,333 169,334 217.827,335 2.459,336 2.921,337 3.473,338 3.511,339 3.553,340 3.349,341 3.307,342 1.475,343 1.764,344 1.748,345 6.634,346 1.228,347 37.77,348 3.05,349 3.837,350 3.864,351 3.771,352 3.704,353 1.748,354 1.719,355 1.897,356 1.925,357 5.237,358 6.192,359 6.097,360 5.985,361 1.029,362 0.977,363 56,364 0.69,365 0.51,366 0.25,367 17.987,368 4.679,369 48.628,370 0.67,371 0.5,372 0.5,373 62,374 6.533,375 3.944,376 3.009,377 10.139,378 3.58,379 5.906,380 3.637,381 2.661,382 8.019,383 2.591,384 3.338,385 2.646,386 5.316,387 2.238,388 2.368,389 6.404,390 3.05,391 2.428,392 4.977,393 2.691,394 1.787,395 2.322,396 5.371,397 1.574,398 1.562,399 2.021,400 4.536,401 1.402,402 2.429,403 3.671,404 1.363,405 1.447,406 2.665,407 1.038,408 2.395,409 0.341,410 0.881,411 0.997,412 6,413 4.222,414 2.549,415 1.593,416 1.049,417 8381,418 7,419 4.723,420 1268.26,421 16337.4,422 134.259,423 -1.925,424 4.836,425 4.844,426 10,427 7,428 12,429 27,430 15.167,431 5.889,432 3.584,433 4.147,434 4.69,435 6.731,436 6.69,437 282.245,438 280.346,439 282.245,440 20,441 11,442 20.259,443 280.346,444 35,445 4.536,446 4.832,447 4.262,448 6.063,449 3.671,450 4.205,451 4.758,452 7.716,453 3.96,454 7.376,455 6.988,456 5.762,457 8.723,458 6.648,459 4.351} {0 CHEMBL1244,1 0.901,2 43.362,3 3.07,4 3.117,5 2.818,6 2.489,7 2.577,8 3.408,9 3.448,10 3.141,11 2.802,12 5.193,13 2.894,14 3.652,15 3.719,16 3.266,17 2.849,18 2.958,19 3.773,20 3.885,21 3.141,22 2.587,23 2.747,24 3.418,25 3.524,26 2.832,27 2.079,28 2.3,29 2.945,30 3.054,31 1.99,32 1.301,33 5.298,34 1.491,35 1.143,36 1.366,37 0.276,38 0.229,45 0.24,46 1.835,47 1.455,48 1.05,49 0.334,50 2.226,51 2.213,52 1.685,53 0.387,54 3.36,55 2.553,56 2.108,57 0.337,58 7.881,59 2.361,60 2.038,61 0.208,62 5.731,63 1.395,64 1.218,65 0.086,66 4.948,67 0.809,68 0.559,69 0.012,70 0.131,71 0.198,76 18,77 2.669,78 130,79 8.215,80 8.215,81 8.215,82 8.215,83 8.215,84 7.029,85 4.685,86 8.311,87 6.286,88 6.286,89 6.286,90 6.286,91 6.286,92 4.483,93 6.457,94 2.382,95 3.262,96 2.449,97 3.093,98 1.674,99 0.632,100 0.859,101 -0.185,102 -1,103 -0.725,104 1.368,105 -1.118,106 -2.753,107 -0.163,108 -0.939,109 1.272,110 -0.477,111 -1.367,112 -2,113 -3.715,114 -1.22,115 -0.388,116 -1.451,117 1.043,118 -0.715,119 -1.699,120 -2.226,121 -4.813,122 -1.644,123 -1.608,124 1,125 -0.841,126 -1.806,127 -2.365,128 -5.851,129 -1.791,130 -0.51,131 -2,132 -1,133 -2,134 -3,135 -7.018,136 -2,140 5.567,141 8,142 5.333,143 0.41,144 14.833,145 1.889,146 1.171,147 0.966,150 1.493,151 32.188,152 6.123,153 75.059,154 3.555,155 6.462,156 2.639,157 2.944,158 3.135,159 3.258,160 3.367,161 3.091,162 2.708,163 1.609,164 183.13,165 2.639,166 4.143,167 4.963,168 5.826,169 6.673,170 7.537,171 8.392,172 9.255,173 10.112,174 10.973,175 18,176 13,177 18,180 5,181 3.1,182 0.814,183 6.674,184 4.586,185 5.083,186 5.131,187 5.124,188 19,189 4.755,190 2.092,191 7.877,192 5.921,193 35.313,194 23.542,195 35.313,197 35.313,198 35.313,199 35.313,200 2,201 74.067,202 46.106,203 238.561,204 19.506,205 20.376,206 4.197,207 -1,208 4.99,209 3.611,210 5.808,211 -1.118,212 6.581,213 -1.367,214 8.27,215 -2.753,216 5.22,217 9.832,218 -1.699,219 10.01,220 -3.715,221 -1.806,222 11.78,223 -4.813,224 7.125,225 14.16,226 -2,227 13.572,228 -5.851,229 15.38,230 -7.018,231 9.192,232 11.802,233 17.2,234 19.03,235 11.346,236 14.589,237 20.868,238 22.714,239 13.545,240 24.565,241 7.573,242 11.801,243 19.443,244 21.68,245 20.983,246 19.094,247 18.996,248 54.983,249 18.471,250 5.001,251 3.511,252 3.219,253 3.214,254 3.162,255 2.921,256 2.983,257 2.661,258 2.682,259 2.534,260 2.283,261 2.341,262 2.258,263 2.331,264 2.009,265 1.675,266 1.755,267 1.326,268 1.331,269 0.613,270 0.714,271 1.066,272 0.209,273 0.58,274 0.848,276 0.478,277 0.449,278 0.765,279 0.919,281 0.883,282 0.075,284 0.604,285 0.62,286 0.63,291 3.296,292 4.595,293 6.103,294 7.708,295 9.366,297 12.649,298 32.188,299 60.304,300 67.059,301 71.059,302 73.059,303 73.059,304 5.069,305 11.523,306 24,307 82.662,308 193.455,309 611,310 6.298,311 6.058,312 3.125,313 3.1,314 2.571,315 6.058,316 3.215,317 5.49,318 5.49,319 2.283,320 0.065,321 3.071,322 0.033,323 3.071,324 0.833,325 2.325,326 2.325,327 0.483,328 0.757,329 40.107,330 0.363,331 62,332 73.823,333 71,334 82.799,335 0.455,336 1.577,337 2.733,338 2.759,339 2.623,340 2.393,341 2.459,342 0.544,343 0.972,344 0.924,345 1.425,346 0.055,347 0.952,348 1.208,349 3.531,350 3.543,351 3.125,352 3.21,353 1.256,354 1.239,355 1.696,356 1.582,357 4.669,358 5.418,359 5.65,360 5.572,361 0.598,363 30,364 -1.82,365 -1.88,366 -1.89,367 6.749,368 2.093,369 31.357,370 0.83,371 1,372 1,373 31.5,374 5.436,375 3.305,376 2.319,377 6.746,378 2.86,379 5.223,380 3.118,381 2.152,382 6.241,383 2.059,384 2.297,385 1.881,386 3.093,387 0.606,388 0.913,389 1.122,390 1.444,391 1,392 2.626,393 1.031,394 0.071,395 0.094,396 0.123,397 0.067,398 -0.507,399 -0.686,400 -1.341,401 -0.483,403 -2,404 -1,405 -0.5,406 0.466,410 0.442,411 1.855,412 3.5,413 1.778,414 1.25,415 1.044,416 0.354,417 787,418 2,419 3.672,420 189.809,421 1432.7,422 46.335,423 0.587,426 5,427 2,428 6,429 13,430 8.167,431 3,432 2.996,433 3.597,434 4.099,435 4.275,437 166.929,438 161.259,439 166.929,440 8,441 5,442 9.477,443 161.259,444 19,445 -1.341,446 4.277,447 3.555,448 5.448,449 -2,450 3.434,451 4.369,452 6.783,453 3.311,454 6.781,455 6.547,456 5.102,457 8.152,458 5.771,459 5.699} {0 CHEMBL139882,1 0.901,2 43.362,3 3.07,4 3.117,5 2.818,6 2.489,7 2.577,8 3.408,9 3.448,10 3.141,11 2.802,12 5.189,13 2.894,14 3.652,15 3.718,16 3.303,17 2.857,18 2.977,19 3.787,20 3.88,21 3.262,22 2.632,23 2.82,24 3.58,25 3.691,26 2.82,27 2.078,28 2.286,29 2.563,30 2.731,31 1.266,32 1.07,33 4.477,34 1.113,35 1.143,36 1.366,37 0.276,38 0.229,45 0.24,46 1.835,47 1.455,48 1.05,49 0.334,50 2.226,51 2.213,52 1.685,53 0.392,54 3.631,55 2.536,56 2.163,57 0.354,58 6.465,59 2.289,60 1.807,61 0.21,62 8.087,63 1.675,64 1.406,65 0.063,66 3.737,67 0.618,68 0.549,69 0.012,70 0.131,71 0.198,76 18,77 2.67,78 144,79 8.268,80 8.268,81 8.268,82 8.268,83 8.268,84 7.054,85 4.699,86 8.36,87 6.269,88 6.269,89 6.269,90 6.269,91 6.269,92 4.466,93 6.441,94 2.382,95 3.262,96 2.449,97 3.086,98 1.686,99 0.642,100 0.687,101 0.171,102 -1,103 -0.774,104 1.487,105 -1.181,106 -2.824,107 -0.166,108 -1.071,109 1.243,110 -0.488,111 -1.388,112 -2,113 -3.907,114 -1.27,115 -0.397,116 -1.46,117 1,118 -0.724,119 -1.727,120 -2.252,121 -4.629,122 -1.675,123 -1.575,124 0.775,125 -0.827,126 -1.778,127 -2.313,128 -6.303,129 -1.765,130 -0.511,131 -2,132 -1,133 -2,134 -3,135 -7.136,136 -2,140 5.567,141 8,142 5.368,143 0.413,144 14.833,145 1.89,146 1.171,147 0.966,150 1.496,151 32.188,152 6.135,153 75.059,154 3.555,155 5.775,156 2.639,157 2.944,158 3.178,159 3.332,160 3.332,161 2.944,162 2.565,163 1.792,164 183.13,165 2.639,166 4.143,167 4.977,168 5.849,169 6.706,170 7.579,171 8.441,172 9.313,173 10.177,174 11.048,175 18,176 13,177 18,180 5,181 3.1,182 0.821,183 6.707,184 4.653,185 5.074,186 4.984,187 4.979,188 20,189 4.765,190 2.109,191 7.877,192 5.925,193 35.313,194 23.542,195 35.313,197 35.313,198 35.313,199 35.313,200 2,201 74.855,202 46.106,203 238.561,204 19.506,205 20.376,206 4.197,207 -1,208 5.004,209 3.611,210 5.855,211 -1.181,212 6.613,213 -1.388,214 8.328,215 -2.824,216 5.242,217 10.025,218 -1.727,219 10.099,220 -3.907,221 -1.778,222 11.905,223 -4.629,224 7.2,225 14.545,226 -2,227 13.736,228 -6.303,229 15.584,230 -7.136,231 9.335,232 11.898,233 17.446,234 19.318,235 11.557,236 14.737,237 21.199,238 23.086,239 13.819,240 24.978,241 7.573,242 11.801,243 19.38,244 21.283,245 21.019,246 18.979,247 18.94,248 55.249,249 18.429,250 5.072,251 3.47,252 3.256,253 3.254,254 3.194,255 2.99,256 3.048,257 2.572,258 2.587,259 2.446,260 2.125,261 2.203,262 2.121,263 2.177,264 1.938,265 1.615,266 1.693,267 1.326,268 1.331,269 0.843,270 0.785,271 1.068,272 0.211,273 0.693,274 0.918,276 0.332,277 0.308,278 0.685,279 0.876,281 0.812,284 0.491,285 0.398,286 0.428,291 3.296,292 4.595,293 6.116,294 7.744,295 9.425,297 12.649,298 32.188,299 60.304,300 67.059,301 71.059,302 73.059,303 73.059,304 5.069,305 11.592,306 23,307 82.662,308 193.455,309 611,310 6.298,311 6.075,312 3.131,313 3.109,314 2.577,315 6.075,316 3.221,317 5.403,318 5.403,319 2.246,320 0.064,321 3.369,322 0.032,323 3.369,324 0.872,325 2.308,326 2.308,327 0.463,328 0.777,329 40.208,330 0.363,331 62,332 73.823,333 72,334 83.966,335 0.609,336 1.738,337 2.843,338 2.867,339 2.725,340 2.522,341 2.581,342 0.668,343 1.068,344 1.03,345 1.471,346 0.055,347 0.952,348 1.406,349 3.493,350 3.509,351 3.053,352 3.14,353 1.194,354 1.17,355 1.669,356 1.551,357 4.67,358 5.393,359 5.745,360 5.866,361 0.839,363 30,364 -1.82,365 -1.88,366 -1.89,367 6.749,368 2.05,369 31.769,370 0.83,371 1,372 1,373 31.5,374 5.593,375 3.266,376 2.31,377 6.957,378 2.855,379 4.931,380 2.986,381 1.992,382 5.312,383 1.974,384 2.322,385 1.733,386 2.976,387 0.604,388 0.938,389 1.007,390 1.378,391 1,392 2.72,393 1.003,394 0.086,395 0.106,396 0.178,397 0.078,398 -0.396,399 -0.572,400 -0.827,401 -0.394,403 -2,404 -1,405 -0.5,406 0.457,410 0.425,411 1.989,412 3,413 2,414 1.5,415 1.044,416 0.243,417 763,418 2,419 3.673,420 182.642,421 1398.81,422 45.998,423 0.587,424 1.099,426 5,427 2,428 6,429 13,430 8.167,431 3.028,432 2.996,433 3.597,434 4.123,435 4.343,436 4.123,437 166.929,438 161.259,439 166.929,440 8,441 5,442 9.477,443 161.259,444 19,445 -0.827,446 4.277,447 3.555,448 5.448,449 -2,450 3.434,451 4.369,452 6.94,453 3.311,454 6.786,455 6.56,456 5.123,457 8.165,458 5.832,459 5.824} {0 CHEMBL141858,1 0.901,2 43.362,3 3.07,4 3.117,5 2.818,6 2.489,7 2.577,8 3.408,9 3.448,10 3.141,11 2.802,12 5.193,13 2.894,14 3.65,15 3.719,16 3.258,17 2.85,18 2.964,19 3.766,20 3.878,21 3.07,22 2.597,23 2.738,24 3.408,25 3.524,26 2.838,27 2.072,28 2.277,29 2.96,30 3.07,31 2.185,32 1.263,33 5.438,34 1.522,35 1.253,36 1.366,37 0.297,38 0.32,45 0.24,46 1.835,47 1.455,48 1.05,49 0.334,50 2.226,51 2.213,52 1.685,53 0.387,54 3.406,55 2.53,56 2.005,57 0.335,58 7.677,59 2.441,60 1.962,61 0.208,62 5.896,63 1.438,64 1.509,65 0.088,66 5.152,67 0.729,68 0.636,69 0.012,70 0.111,71 0.011,76 18,77 2.668,78 108,79 8.215,80 8.215,81 8.215,82 8.215,83 8.215,84 7.029,85 4.667,86 8.314,87 6.28,88 6.28,89 6.28,90 6.28,91 6.28,92 4.479,93 6.455,94 2.382,95 3.262,96 2.449,97 3.219,98 1.734,99 0.702,100 0.851,101 -0.191,102 -1,103 -0.693,104 1.325,105 -1.124,106 -2.976,107 -0.161,108 -0.95,109 1.274,110 -0.468,111 -1.364,112 -2,113 -3.681,114 -1.226,115 -0.381,116 -1.472,117 1.048,118 -0.69,119 -1.686,120 -2.22,121 -4.913,122 -1.655,123 -1.596,124 1,125 -0.85,126 -1.813,127 -2.371,128 -5.805,129 -1.786,130 -0.509,131 -2,132 -1,133 -2,134 -3,135 -6.876,136 -2,140 5.567,141 8,142 5.329,143 0.41,144 14.833,145 1.889,146 1.171,147 0.966,150 1.492,151 32.188,152 6.118,153 75.059,154 3.555,155 6.485,156 2.639,157 2.944,158 3.135,159 3.219,160 3.367,161 3.178,162 2.708,163 1.386,164 183.13,165 2.639,166 4.143,167 4.963,168 5.82,169 6.668,170 7.527,171 8.381,172 9.239,173 10.095,174 10.953,175 18,176 13,177 18,180 5,181 3.1,182 0.814,183 6.668,184 4.555,185 5.083,186 5.208,187 5.124,188 19,189 4.749,190 2.081,191 7.877,192 5.921,193 35.313,194 23.542,195 35.313,197 35.313,198 35.313,199 35.313,200 2,201 73.858,202 46.106,203 238.561,204 19.506,205 20.376,206 4.197,207 -1,208 4.99,209 3.611,210 5.802,211 -1.124,212 6.581,213 -1.364,214 8.268,215 -2.976,216 5.22,217 9.788,218 -1.686,219 10.005,220 -3.681,221 -1.813,222 11.771,223 -4.913,224 7.12,225 14.038,226 -2,227 13.554,228 -5.805,229 15.349,230 -6.876,231 9.168,232 11.783,233 17.154,234 18.966,235 11.292,236 14.542,237 20.783,238 22.605,239 13.457,240 24.431,241 7.573,242 11.801,243 19.453,244 21.67,245 20.914,246 19.121,247 19.039,248 55.024,249 18.509,250 4.958,251 3.53,252 3.199,253 3.203,254 3.129,255 2.921,256 2.975,257 2.657,258 2.677,259 2.527,260 2.281,261 2.335,262 2.253,263 2.329,264 2.004,265 1.676,266 1.756,267 1.326,268 1.331,269 0.61,270 0.714,271 1.066,272 0.256,273 0.582,274 0.85,276 0.477,277 0.446,278 0.765,279 0.932,281 0.882,282 0.075,284 0.603,285 0.615,286 0.628,291 3.296,292 4.595,293 6.103,294 7.705,295 9.356,297 12.649,298 32.188,299 60.304,300 67.059,301 71.059,302 73.059,303 73.059,304 5.069,305 11.505,306 20,307 82.662,308 193.455,309 611,310 6.298,311 6.058,312 3.125,313 3.1,314 2.57,315 6.058,316 3.215,317 5.48,318 5.48,319 2.278,320 0.066,321 2.939,322 0.034,323 2.939,324 0.821,325 2.297,326 2.297,327 0.475,328 0.75,329 40.107,330 0.363,331 62,332 73.823,333 71,334 82.577,335 0.458,336 1.577,337 2.754,338 2.777,339 2.654,340 2.396,341 2.47,342 0.55,343 0.979,344 0.934,345 1.442,346 0.069,347 0.74,348 1.208,349 3.541,350 3.546,351 3.125,352 3.213,353 1.254,354 1.239,355 1.701,356 1.579,357 4.669,358 5.427,359 5.539,360 5.541,361 0.582,363 30,364 -2.33,365 -2.36,366 -2.32,367 8.518,368 2.076,369 31.334,370 0.83,371 1,372 1,373 31.5,374 5.82,375 3.47,376 2.509,377 7.732,378 2.749,379 5.038,380 2.953,381 1.974,382 5.65,383 1.92,384 2.322,385 1.891,386 3.116,387 0.694,388 0.986,389 1.282,390 1.445,391 1,392 2.675,393 1.029,394 0.062,395 0.084,396 0.112,397 0.059,398 -0.533,399 -0.738,400 -1.261,401 -0.519,403 -2,404 -1,405 -0.5,406 0.478,410 0.442,411 1.467,412 3.5,413 2,414 1.125,415 1.044,416 0.41,417 795,418 2,419 3.673,420 191.864,421 1443.82,422 46.447,423 1.098,426 5,427 2,428 6,429 13,430 8.167,431 3,432 2.996,433 3.597,434 4.099,435 4.038,437 166.929,438 161.259,439 166.929,440 8,441 5,442 9.477,443 161.259,444 19,445 -1.261,446 4.277,447 3.555,448 5.448,449 -2,450 3.434,451 4.369,452 6.763,453 3.311,454 6.781,455 6.547,456 5.104,457 8.152,458 5.771,459 5.678} {0 CHEMBL142876,1 0.901,2 43.362,3 3.07,4 3.117,5 2.818,6 2.489,7 2.577,8 3.408,9 3.448,10 3.141,11 2.802,12 5.2,13 2.894,14 3.65,15 3.718,16 3.252,17 2.856,18 2.966,19 3.759,20 3.877,21 3.122,22 2.62,23 2.773,24 3.51,25 3.615,26 2.885,27 2.036,28 2.271,29 2.654,30 2.738,31 1.94,32 1.123,33 5.069,34 1.34,35 1.729,36 1.923,37 0.509,38 0.491,45 0.24,46 1.835,47 1.455,48 1.05,49 0.334,50 2.226,51 2.213,52 1.685,53 0.392,54 3.507,55 2.518,56 1.999,57 0.347,58 7.073,59 2.386,60 1.986,61 0.199,62 7.47,63 1.582,64 1.559,65 0.069,66 3.129,67 0.521,68 0.37,69 0.023,70 0.241,71 0.209,76 18,77 2.669,78 130,79 8.215,80 8.215,81 8.215,82 8.215,83 8.215,84 7.029,85 4.683,86 8.317,87 6.29,88 6.29,89 6.29,90 6.29,91 6.29,92 4.487,93 6.47,94 2.382,95 3.262,96 2.449,97 3.094,98 1.713,99 0.679,100 0.796,101 -0.261,102 -1,103 -0.487,104 1.383,105 -1,106 -2.365,107 -0.17,108 -1.063,109 1.148,110 -0.495,111 -1.396,112 -2,113 -3.928,114 -1.268,115 -0.4,116 -1.481,117 1.07,118 -0.72,119 -1.729,120 -2.246,121 -4.895,122 -1.698,123 -1.581,124 1,125 -0.838,126 -1.789,127 -2.347,128 -6.062,129 -1.761,130 -0.51,131 -2,132 -1,133 -2,134 -3,135 -6.75,136 -2,140 5.567,141 8,142 5.327,143 0.41,144 14.833,145 1.889,146 1.171,147 0.966,150 1.493,151 32.188,152 6.123,153 75.059,154 3.555,155 6.462,156 2.639,157 2.944,158 3.135,159 3.258,160 3.401,161 3.135,162 2.485,163 1.386,164 183.13,165 2.639,166 4.143,167 4.963,168 5.826,169 6.676,170 7.538,171 8.394,172 9.256,173 10.113,174 10.974,175 18,176 13,177 18,180 5,181 3.1,182 0.814,183 6.692,184 4.594,185 5.115,186 5.154,187 4.925,188 19,189 4.749,190 2.08,191 7.877,192 5.921,193 35.313,194 23.542,195 35.313,197 35.313,198 35.313,199 35.313,200 2,201 74.076,202 43.351,203 238.561,204 19.506,205 20.376,206 4.197,207 -1,208 4.99,209 3.611,210 5.808,211 -1,212 6.581,213 -1.396,214 8.27,215 -2.365,216 5.22,217 9.824,218 -1.729,219 10.009,220 -3.928,221 -1.789,222 11.778,223 -4.895,224 7.125,225 14.13,226 -2,227 13.567,228 -6.062,229 15.37,230 -6.75,231 9.183,232 11.796,233 17.183,234 19.004,235 11.32,236 14.572,237 20.832,238 22.665,239 13.498,240 24.502,241 7.573,242 11.801,243 19.511,244 21.61,245 20.934,246 19.17,247 19.052,248 55.148,249 18.517,250 4.985,251 3.49,252 3.251,253 3.251,254 3.187,255 2.988,256 3.04,257 2.537,258 2.556,259 2.428,260 2.129,261 2.206,262 2.289,263 2.355,264 2.039,265 1.671,266 1.759,267 1.326,268 1.331,269 0.844,270 0.783,271 1.069,272 0.214,273 0.688,274 0.938,276 0.329,277 0.304,278 0.669,279 0.803,281 0.761,282 0.076,284 0.603,285 0.662,286 0.655,291 3.296,292 4.595,293 6.103,294 7.708,295 9.365,297 12.649,298 32.188,299 60.304,300 65.059,301 69.059,302 71.059,303 73.059,304 5.069,305 11.524,306 21,307 82.662,308 193.455,309 611,310 6.298,311 6.058,312 3.125,313 3.101,314 2.569,315 6.058,316 3.215,317 5.502,318 5.502,319 2.275,320 0.066,321 3.025,322 0.033,323 3.025,324 0.834,325 2.475,326 2.475,327 0.487,328 0.757,329 40.107,330 0.363,331 62,332 73.823,333 71,334 82.412,335 0.354,336 1.577,337 2.812,338 2.842,339 2.689,340 2.512,341 2.56,342 0.652,343 1.044,344 1.012,345 1.448,346 0.124,347 1.693,348 1.444,349 3.504,350 3.512,351 3.055,352 3.152,353 1.186,354 1.174,355 1.675,356 1.547,357 4.669,358 5.393,359 5.479,360 5.826,361 0.763,363 30,364 -1.82,365 -1.88,366 -1.89,367 8.518,368 2.08,369 31.398,370 0.83,371 1,372 1,373 31.5,374 5.773,375 3.43,376 2.483,377 7.539,378 2.855,379 4.928,380 2.943,381 1.947,382 5.372,383 1.933,384 2.341,385 1.776,386 3.101,387 0.655,388 0.992,389 1.247,390 1.489,391 1,392 2.623,393 1.04,394 0.059,395 0.081,396 0.102,397 0.057,398 -0.612,399 -0.815,400 -1.573,401 -0.58,403 -2,404 -0.952,405 -0.5,406 0.478,410 0.442,411 1.609,412 3.5,413 2,414 1.125,415 1.124,416 0.354,417 787,418 2,419 3.672,420 189.809,421 1432.7,422 46.329,423 0.587,424 1.099,426 5,427 2,428 6,429 13,430 8.167,431 3,432 2.996,433 3.597,434 4.099,435 3.841,436 4.123,437 166.929,438 161.259,439 166.929,440 8,441 5,442 9.477,443 161.259,444 19,445 -1.573,446 4.277,447 3.555,448 5.448,449 -2,450 3.434,451 4.369,452 6.79,453 3.311,454 6.781,455 6.547,456 5.106,457 8.152,458 5.771,459 5.071} {0 CHEMBL264858,1 1.929,2 101.376,3 4.045,4 4.137,5 3.594,6 3.465,7 3.496,8 4.49,9 4.623,10 3.946,11 3.83,12 5.814,13 3.833,14 4.836,15 5.008,16 4.094,17 3.94,18 3.939,19 4.889,20 5.086,21 3.917,22 3.838,23 3.827,24 4.763,25 4.974,26 3.79,27 3.736,28 3.684,29 4.665,30 4.891,31 3.588,32 3.669,33 5.98,34 3.592,35 4.589,36 4.801,37 3.628,38 3.545,39 4.566,40 4.783,41 3.414,42 3.577,43 5.73,44 3.487,45 0.682,46 10.151,47 4.533,48 5.126,49 1.035,50 16.349,51 7.236,52 9.039,53 1.241,54 27.448,55 9.099,56 12.121,57 1.195,58 31.63,59 8.437,60 11.434,61 1.069,62 28.19,63 7.926,64 11.308,65 0.986,66 25.75,67 7.445,68 10.481,69 0.916,70 7.221,71 9.721,72 0.872,73 23.203,74 7.141,75 9.75,76 41,77 3.406,78 1378,79 18.673,80 18.673,81 18.673,82 18.673,83 18.673,84 16.726,85 10.984,86 18.941,87 14.688,88 14.688,89 14.688,90 14.688,91 14.688,92 11.731,93 15.179,94 4.016,95 4.066,96 4.123,97 3.572,98 2.836,99 1.821,100 1.952,101 1.912,102 1.585,103 1.873,104 3.768,105 1.356,106 3.282,107 2.259,108 1.614,109 3.353,110 2.042,111 1.032,112 1.188,113 2.272,114 1.033,115 1.672,116 1.101,117 3.055,118 1.495,119 0.545,120 0.588,121 1.192,122 0.508,123 1.093,124 2.837,125 1.245,126 0.372,127 0.41,128 0.832,129 0.32,130 1.528,131 1.048,132 1.198,133 0.286,134 0.327,135 0.61,136 0.257,137 0.369,138 0.787,139 2.513,140 12.967,141 18,142 22.537,143 0.777,144 33.833,145 6.393,146 1.276,147 1.096,148 0.978,149 0.306,150 1.708,151 84.476,152 8.358,153 289.294,154 4.748,155 29.227,156 3.434,157 3.738,158 3.932,159 4.025,160 4.174,161 4.127,162 3.932,163 3.638,164 406.43,165 3.434,166 4.963,167 5.784,168 6.632,169 7.471,170 8.323,171 9.168,172 10.022,173 10.871,174 11.726,175 51,176 30,177 52,178 3,179 5,180 22,181 8.367,182 2.8,183 8.713,184 5.155,185 5.632,186 5.706,187 5.57,188 44,189 10.809,190 4.765,191 19.127,192 15.144,193 164.795,194 164.795,195 164.795,196 47.837,197 164.795,198 164.795,199 164.795,200 8,201 221.84,202 100.881,203 572.707,204 52.658,205 57.824,206 4.898,207 1.585,208 5.784,209 4.419,210 6.564,211 1.356,212 7.348,213 1.032,214 9.012,215 3.282,216 5.999,217 10.49,218 0.545,219 10.731,220 2.272,221 0.372,222 12.483,223 1.192,224 7.862,225 14.703,226 0.286,227 14.256,228 0.832,229 16.044,230 0.61,231 9.884,232 12.225,233 17.842,234 19.648,235 11.99,236 14.947,237 21.461,238 23.278,239 14.14,240 25.099,241 18.611,242 32.261,243 44.265,244 47.049,245 46.169,246 43.93,247 43.958,248 123.736,249 42.349,250 5.367,251 3.892,252 3.732,253 3.792,254 3.59,255 3.589,256 3.577,257 3.318,258 3.343,259 3.253,260 3.069,261 3.114,262 3.118,263 3.142,264 2.99,265 2.916,266 2.933,267 2.992,268 2.897,269 2.755,270 2.78,271 1.335,272 1.055,273 1.439,274 1.693,275 0.943,276 1.182,277 1.159,278 1.369,279 1.481,280 0.508,281 1.442,282 1.029,283 1.011,284 1.174,285 1.293,286 1.261,287 1.099,288 1.192,289 0.084,290 1.149,291 4.111,292 5.416,293 6.905,294 8.483,295 10.111,296 2.555,297 32.029,298 84.476,299 176.79,300 194.764,301 205.784,302 211.294,303 211.294,304 6.787,305 12.282,306 109,307 200.377,308 480.681,309 8558,310 15.345,311 13.701,312 8.607,313 8.51,314 7.047,315 13.701,316 8.766,317 12.39,318 12.39,319 6.299,320 0.082,321 6.946,322 0.046,323 6.946,324 2.505,325 5.227,326 5.227,327 1.557,328 0.338,329 87.735,330 0.232,331 142,332 162.492,333 162,334 182.383,335 2.816,336 3.151,337 3.511,338 3.573,339 3.422,340 3.272,341 3.295,342 1.371,343 1.704,344 1.698,345 4.088,346 0.81,347 23.252,348 3.006,349 3.925,350 3.932,351 3.83,352 3.843,353 1.877,354 1.869,355 1.999,356 1.979,357 5.378,358 6.334,359 6.286,360 6.254,361 1.267,362 0.843,363 65,364 -0.51,365 -0.63,366 -0.78,367 19.241,368 5.195,369 60.492,370 0.67,371 0.67,372 0.5,373 67,374 6.362,375 4.002,376 3.03,377 9.542,378 3.166,379 5.908,380 3.548,381 2.566,382 8.015,383 2.496,384 3.232,385 2.232,386 4.879,387 1.879,388 2.481,389 5.225,390 3.232,391 2.232,392 4.879,393 2.816,394 1.879,395 2.481,396 5.225,397 1.749,398 1.854,399 2.009,400 4.126,401 1.749,402 2.548,403 3.989,404 1.519,405 1.547,406 2.653,407 1,408 2.653,409 0.588,410 0.885,411 1.041,412 6.5,413 4.222,414 2.125,415 1.929,416 0.806,417 12214,418 8,419 4.838,420 1619.95,421 24906.4,422 154.032,423 -0.722,424 3.611,425 3.611,426 10,427 8,428 10,429 29,430 16.833,431 6.5,432 3.664,433 4.234,434 4.732,435 4.867,436 4.859,437 342.411,438 306.39,439 342.411,440 16,441 10,442 22.766,443 342.411,444 38,445 4.126,446 4.92,447 4.354,448 6.113,449 3.989,450 4.111,451 4.89,452 7.427,453 4.003,454 7.426,455 7.1,456 5.882,457 8.775,458 6.463,459 4.573} {0 CHEMBL302625,1 0.124,2 92.132,3 3.939,4 4.022,5 3.527,6 3.348,7 3.398,8 4.354,9 4.468,10 3.892,11 3.707,12 5.757,13 3.737,14 4.694,15 4.839,16 4.048,17 3.811,18 3.844,19 4.755,20 4.93,21 3.862,22 3.699,23 3.721,24 4.607,25 4.792,26 3.725,27 3.584,28 3.563,29 4.502,30 4.705,31 3.52,32 3.504,33 5.943,34 3.452,35 4.417,36 4.616,37 3.44,38 3.385,39 4.395,40 4.614,41 3.361,42 3.345,43 5.711,44 3.309,45 0.606,46 8.273,47 3.865,48 3.997,49 0.908,50 12.603,51 6.074,52 7.072,53 1.084,54 21.798,55 7.644,56 9.444,57 1.042,58 26.449,59 7.164,60 8.836,61 0.911,62 22.973,63 6.681,64 8.968,65 0.833,66 21.061,67 6.169,68 8.354,69 0.774,70 5.863,71 7.646,72 0.728,73 19.821,74 5.332,75 7.342,76 39,77 3.338,78 1090,79 17.259,80 17.259,81 17.259,82 17.259,83 17.259,84 15.312,85 9.984,86 17.527,87 13.688,88 13.688,89 13.688,90 13.688,91 13.688,92 10.731,93 14.179,94 3.79,95 3.995,96 3.873,97 3.57,98 2.816,99 1.749,100 1.941,101 1.908,102 1.476,103 1.838,104 3.601,105 1.188,106 2.802,107 1.837,108 1.351,109 3.149,110 1.608,111 0.644,112 0.719,113 1.412,114 0.61,115 1.549,116 1.094,117 2.908,118 1.249,119 0.379,120 0.417,121 0.852,122 0.325,123 1.092,124 2.653,125 1.204,126 0.303,127 0.348,128 0.657,129 0.269,130 1,131 0.468,132 0.736,133 -0.263,134 -0.302,135 -0.558,136 -0.258,137 -0.047,138 0.588,139 2.19,140 11.967,141 17,142 19.097,143 0.707,144 31.233,145 5.393,146 1.242,147 1.042,148 0.969,149 0.274,150 1.692,151 76.588,152 8.164,153 247.133,154 4.637,155 24.708,156 3.367,157 3.689,158 3.892,159 3.989,160 4.143,161 4.094,162 3.892,163 3.611,164 378.37,165 3.367,166 4.905,167 5.733,168 6.589,169 7.434,170 8.291,171 9.141,172 9.999,173 10.851,174 11.71,175 45,176 28,177 46,178 1,179 3,180 18,181 7.367,182 2.3,183 8.668,184 5.143,185 5.624,186 5.699,187 5.563,188 42,189 10.056,190 4.489,191 17.494,192 13.811,193 117.711,194 117.711,195 117.711,196 42.767,197 117.711,198 117.711,199 117.711,200 6,201 205.954,202 90.382,203 520.554,204 46.891,205 50.993,206 4.852,207 1.476,208 5.746,209 4.369,210 6.541,211 1.188,212 7.322,213 0.644,214 8.995,215 2.802,216 5.969,217 10.485,218 0.379,219 10.72,220 1.412,221 0.303,222 12.476,223 0.852,224 7.847,225 14.702,226 -0.263,227 14.252,228 0.657,229 16.041,230 -0.558,231 9.877,232 12.224,233 17.84,234 19.647,235 11.987,236 14.946,237 21.46,238 23.277,239 14.139,240 25.098,241 17.224,242 28.739,243 41.768,244 44.532,245 43.765,246 41.38,247 41.419,248 118.659,249 39.81,250 5.353,251 3.89,252 3.67,253 3.733,254 3.547,255 3.486,256 3.487,257 3.205,258 3.211,259 3.131,260 2.983,261 3.021,262 2.992,263 3.006,264 2.897,265 2.755,266 2.78,267 2.904,268 2.754,269 2.658,270 2.668,271 1.212,272 1.041,273 1.265,274 1.458,275 0.586,276 1.073,277 1.069,278 1.185,279 1.351,280 0.14,281 1.3,282 0.88,283 0.856,284 1.099,285 1.192,286 1.149,287 1.067,288 1.132,289 0.049,290 1.117,291 4.043,292 5.361,293 6.864,294 8.454,295 10.091,296 0.657,297 28.976,298 76.588,299 157.094,300 168.114,301 173.624,302 179.133,303 179.133,304 6.681,305 12.263,306 92,307 181.193,308 433.87,309 7018,310 13.93,311 12.701,312 7.607,313 7.529,314 6.213,315 12.701,316 7.766,317 11.683,318 11.683,319 5.592,320 0.075,321 6.593,322 0.041,323 6.593,324 2.167,325 4.977,326 4.977,327 1.344,328 0.364,329 81.735,330 0.241,331 134,332 154.492,333 154,334 174.383,335 2.736,336 2.995,337 3.41,338 3.449,339 3.358,340 3.135,341 3.185,342 1.227,343 1.583,344 1.54,345 3.588,346 0.801,347 18.917,348 2.959,349 3.922,350 3.928,351 3.829,352 3.841,353 1.875,354 1.868,355 1.994,356 1.974,357 5.328,358 6.29,359 6.241,360 6.203,361 1.24,362 0.873,363 65,364 -0.04,365 -0.19,366 -0.38,367 19.241,368 4.695,369 59.594,370 0.67,371 0.67,372 0.5,373 63,374 6.362,375 4.001,376 3.03,377 9.542,378 3.167,379 5.908,380 3.552,381 2.571,382 8.017,383 2.499,384 3.232,385 2.232,386 4.879,387 1.879,388 2.481,389 5.225,390 3.232,391 2.232,392 4.879,393 2.816,394 1.879,395 2.481,396 5.225,397 1.749,398 1.771,399 2.01,400 4.148,401 1.706,402 2.447,403 3.895,404 1.424,405 1.537,406 2.653,407 1,408 2.581,409 0.588,410 0.885,411 1.074,412 6.5,413 4.222,414 2.125,415 1.929,416 0.806,417 9376,418 8,419 4.734,420 1337.58,421 18777.7,422 138.336,423 -1.192,424 3.611,425 3.611,426 10,427 8,428 10,429 27,430 15.833,431 6,432 3.611,433 4.205,434 4.714,435 4.882,436 4.904,437 342.411,438 306.39,439 342.411,440 16,441 10,442 20.788,443 342.411,444 36,445 4.148,446 4.89,447 4.301,448 6.081,449 3.895,450 4.111,451 4.89,452 7.427,453 4.003,454 7.404,455 7.09,456 5.848,457 8.759,458 6.463,459 5.18} {0 CHEMBL334706,1 0.901,2 43.362,3 3.07,4 3.117,5 2.818,6 2.489,7 2.577,8 3.408,9 3.448,10 3.141,11 2.802,12 5.189,13 2.894,14 3.65,15 3.718,16 3.295,17 2.859,18 2.983,19 3.781,20 3.872,21 3.2,22 2.642,23 2.812,24 3.571,25 3.691,26 2.826,27 2.071,28 2.263,29 2.586,30 2.754,31 1.633,32 1.022,33 4.771,34 1.158,35 1.253,36 1.366,37 0.297,38 0.32,45 0.24,46 1.835,47 1.455,48 1.05,49 0.334,50 2.226,51 2.213,52 1.685,53 0.392,54 3.677,55 2.513,56 2.059,57 0.352,58 6.26,59 2.37,60 1.731,61 0.21,62 8.253,63 1.718,64 1.697,65 0.065,66 3.941,67 0.537,68 0.625,69 0.012,70 0.111,71 0.011,76 18,77 2.669,78 135,79 8.268,80 8.268,81 8.268,82 8.268,83 8.268,84 7.054,85 4.684,86 8.363,87 6.263,88 6.263,89 6.263,90 6.263,91 6.263,92 4.463,93 6.438,94 2.382,95 3.262,96 2.449,97 3.206,98 1.749,99 0.716,100 0.675,101 0.176,102 -1,103 -0.759,104 1.495,105 -1.189,106 -2.978,107 -0.164,108 -1.069,109 1.245,110 -0.48,111 -1.386,112 -2,113 -3.912,114 -1.269,115 -0.39,116 -1.502,117 1,118 -0.693,119 -1.705,120 -2.238,121 -4.924,122 -1.693,123 -1.545,124 0.73,125 -0.84,126 -1.793,127 -2.327,128 -5.802,129 -1.754,130 -0.51,131 -2,132 -1,133 -2,134 -3,135 -7.254,136 -2,140 5.567,141 8,142 5.363,143 0.413,144 14.833,145 1.89,146 1.171,147 0.966,150 1.494,151 32.188,152 6.13,153 75.059,154 3.555,155 6.012,156 2.639,157 2.944,158 3.178,159 3.296,160 3.332,161 3.045,162 2.565,163 1.609,164 183.13,165 2.639,166 4.143,167 4.977,168 5.844,169 6.701,170 7.569,171 8.431,172 9.299,173 10.162,174 11.029,175 18,176 13,177 18,180 5,181 3.1,182 0.821,183 6.701,184 4.624,185 5.074,186 5.073,187 4.979,188 20,189 4.759,190 2.098,191 7.877,192 5.925,193 35.313,194 23.542,195 35.313,197 35.313,198 35.313,199 35.313,200 2,201 74.646,202 46.106,203 238.561,204 19.506,205 20.376,206 4.197,207 -1,208 5.004,209 3.611,210 5.849,211 -1.189,212 6.613,213 -1.386,214 8.327,215 -2.978,216 5.242,217 9.987,218 -1.705,219 10.095,220 -3.912,221 -1.793,222 11.897,223 -4.924,224 7.195,225 14.448,226 -2,227 13.72,228 -5.802,229 15.558,230 -7.254,231 9.314,232 11.881,233 17.408,234 19.266,235 11.513,236 14.697,237 21.132,238 23.003,239 13.751,240 24.879,241 7.573,242 11.801,243 19.39,244 21.263,245 21.124,246 19.012,247 18.986,248 55.349,249 18.468,250 5.043,251 3.494,252 3.231,253 3.241,254 3.154,255 2.989,256 3.033,257 2.575,258 2.589,259 2.449,260 2.125,261 2.202,262 2.119,263 2.178,264 1.934,265 1.617,266 1.694,267 1.326,268 1.331,269 0.844,270 0.785,271 1.068,272 0.257,273 0.693,274 0.921,276 0.332,277 0.308,278 0.685,279 0.881,281 0.813,284 0.479,285 0.401,286 0.431,291 3.296,292 4.595,293 6.116,294 7.74,295 9.415,297 12.649,298 32.188,299 60.304,300 67.059,301 71.059,302 73.059,303 73.059,304 5.069,305 11.575,306 20,307 82.662,308 193.455,309 611,310 6.298,311 6.075,312 3.131,313 3.11,314 2.576,315 6.075,316 3.221,317 5.394,318 5.394,319 2.241,320 0.065,321 3.246,322 0.033,323 3.246,324 0.861,325 2.263,326 2.263,327 0.454,328 0.77,329 40.208,330 0.363,331 62,332 73.823,333 72,334 83.744,335 0.604,336 1.826,337 2.856,338 2.877,339 2.747,340 2.524,341 2.587,342 0.67,343 1.079,344 1.035,345 1.487,346 0.069,347 0.74,348 1.407,349 3.506,350 3.513,351 3.053,352 3.15,353 1.188,354 1.173,355 1.676,356 1.546,357 4.67,358 5.402,359 5.644,360 5.844,361 0.824,363 30,364 -2.33,365 -2.36,366 -2.32,367 8.518,368 2.037,369 31.746,370 0.83,371 1,372 1,373 31.5,374 5.801,375 3.396,376 2.447,377 7.525,378 2.747,379 4.875,380 2.837,381 1.847,382 5.012,383 1.821,384 2.35,385 1.74,386 3.116,387 0.7,388 1.017,389 1.266,390 1.382,391 1,392 2.666,393 1.002,394 0.073,395 0.094,396 0.147,397 0.068,398 -0.421,399 -0.617,400 -0.804,401 -0.426,403 -2,404 -1,405 -0.5,406 0.495,410 0.425,411 1.445,412 3,413 2.222,414 1.375,415 1.044,416 0.299,417 771,418 2,419 3.673,420 186.129,421 1409.86,422 46.112,423 1.098,424 1.099,426 5,427 2,428 6,429 13,430 8.167,431 3.028,432 2.996,433 3.597,434 4.123,435 4.123,436 4.123,437 166.929,438 161.259,439 166.929,440 8,441 5,442 9.477,443 161.259,444 19,445 -0.804,446 4.277,447 3.555,448 5.448,449 -2,450 3.434,451 4.369,452 6.917,453 3.311,454 6.786,455 6.56,456 5.125,457 8.165,458 5.832,459 5} {0 CHEMBL357072,1 0.901,2 43.362,3 3.07,4 3.117,5 2.818,6 2.489,7 2.577,8 3.408,9 3.448,10 3.141,11 2.802,12 5.181,13 2.894,14 3.652,15 3.719,16 3.309,17 2.851,18 2.975,19 3.794,20 3.881,21 3.177,22 2.598,23 2.765,24 3.465,25 3.614,26 2.562,27 2.035,28 2.167,29 2.541,30 2.728,31 1.736,32 1.219,33 4.234,34 1.372,35 1.949,36 1.924,37 0.565,38 0.875,45 0.24,46 1.835,47 1.455,48 1.05,49 0.334,50 2.226,51 2.213,52 1.685,53 0.387,54 3.53,55 2.548,56 2.169,57 0.337,58 6.798,59 2.361,60 1.728,61 0.203,62 7.93,63 1.602,64 1.587,65 0.079,66 3.404,67 0.546,68 0.627,69 0.024,70 0.191,71 0.011,76 18,77 2.668,78 121,79 8.268,80 8.268,81 8.268,82 8.268,83 8.268,84 7.054,85 4.669,86 8.356,87 6.253,88 6.253,89 6.253,90 6.253,91 6.253,92 4.456,93 6.419,94 2.382,95 3.262,96 2.449,97 3.211,98 1.734,99 0.699,100 0.823,101 0.139,102 -1,103 -0.858,104 1.445,105 -1.311,106 -3.372,107 -0.156,108 -1.089,109 1.235,110 -0.458,111 -1.343,112 -2,113 -3.825,114 -1.276,115 -0.37,116 -1.345,117 1,118 -0.663,119 -1.642,120 -2.09,121 -4.786,122 -1.592,123 -1.622,124 0.818,125 -0.849,126 -1.817,127 -2.394,128 -5.654,129 -1.797,130 -0.509,131 -2,132 -1,133 -2,134 -3,135 -7.298,136 -2,140 5.567,141 8,142 5.346,143 0.411,144 14.833,145 1.89,146 1.171,147 0.966,150 1.491,151 32.188,152 6.111,153 75.059,154 3.555,155 6.485,156 2.639,157 2.944,158 3.178,159 3.258,160 3.258,161 3.135,162 2.833,163 1.386,164 183.13,165 2.639,166 4.143,167 4.977,168 5.838,169 6.691,170 7.556,171 8.415,172 9.281,173 10.141,174 11.007,175 18,176 13,177 18,180 5,181 3.1,182 0.821,183 6.672,184 4.594,185 4.996,186 5.154,187 5.295,188 20,189 4.759,190 2.1,191 7.877,192 5.925,193 35.313,194 23.542,195 35.313,197 35.313,198 35.313,199 35.313,200 2,201 74.162,202 43.351,203 238.561,204 19.506,205 20.376,206 4.197,207 -1,208 5.004,209 3.611,210 5.844,211 -1.311,212 6.613,213 -1.343,214 8.326,215 -3.372,216 5.242,217 9.952,218 -1.642,219 10.092,220 -3.825,221 -1.817,222 11.89,223 -4.786,224 7.191,225 14.36,226 -2,227 13.708,228 -5.654,229 15.54,230 -7.298,231 9.3,232 11.872,233 17.383,234 19.234,235 11.487,236 14.678,237 21.091,238 22.953,239 13.712,240 24.819,241 7.573,242 11.801,243 19.359,244 21.416,245 21.153,246 18.97,247 18.957,248 55.243,249 18.444,250 5.028,251 3.534,252 3.1,253 3.095,254 3.04,255 2.756,256 2.797,257 2.589,258 2.6,259 2.458,260 2.12,261 2.199,262 2.11,263 2.183,264 1.912,265 1.641,266 1.705,267 1.326,268 1.331,269 0.853,270 0.794,271 1.064,272 0.255,273 0.847,274 0.987,276 0.334,277 0.311,278 0.687,279 0.901,281 0.826,282 0.006,284 0.508,285 0.413,286 0.45,291 3.296,292 4.595,293 6.116,294 7.737,295 9.406,297 12.649,298 32.188,299 60.304,300 67.059,301 71.059,302 73.059,303 73.059,304 5.069,305 11.554,306 24,307 82.662,308 193.455,309 611,310 6.298,311 6.075,312 3.131,313 3.109,314 2.577,315 6.075,316 3.221,317 5.372,318 5.372,319 2.246,320 0.065,321 3.268,322 0.033,323 3.268,324 0.827,325 1.932,326 1.932,327 0.438,328 0.754,329 40.208,330 0.363,331 62,332 73.823,333 72,334 84.131,335 0.654,336 1.95,337 2.959,338 2.991,339 2.841,340 2.664,341 2.749,342 0.827,343 1.158,344 1.143,345 1.485,346 0.188,347 1.211,348 1.414,349 3.551,350 3.56,351 3.164,352 3.245,353 1.288,354 1.272,355 1.708,356 1.597,357 4.67,358 5.43,359 5.808,360 5.483,361 0.716,363 30,364 -2.33,365 -2.36,366 -2.32,367 6.749,368 2.033,369 31.46,370 0.83,371 1,372 1,373 31.5,374 5.882,375 3.466,376 2.491,377 7.89,378 2.763,379 4.867,380 2.785,381 1.815,382 4.929,383 1.747,384 2.336,385 1.676,386 3.107,387 0.682,388 0.991,389 1.198,390 1.362,391 1,392 2.642,393 1.003,394 0.084,395 0.105,396 0.172,397 0.076,398 -0.365,399 -0.539,400 -0.686,401 -0.368,403 -2,404 -1,405 -0.5,406 0.459,410 0.425,411 1.19,412 3,413 2.222,414 1.375,415 0.884,416 0.299,417 795,418 2,419 3.67,420 195.649,421 1442.11,422 46.428,423 1.098,426 5,427 2,428 6,429 13,430 8.167,431 3.028,432 2.996,433 3.597,434 4.123,435 3.841,437 166.929,438 161.259,439 166.929,440 8,441 5,442 9.477,443 161.259,444 19,445 -0.686,446 4.277,447 3.555,448 5.448,449 -2,450 3.434,451 4.369,452 6.893,453 3.311,454 6.786,455 6.56,456 5.121,457 8.165,458 5.832,459 5.824} {0 CHEMBL60350,1 3.405,2 105.977,3 4.095,4 4.19,5 3.625,6 3.519,7 3.541,8 4.552,9 4.692,10 3.971,11 3.886,12 5.841,13 3.878,14 4.9,15 5.083,16 4.117,17 3.998,18 3.983,19 4.949,20 5.155,21 3.944,22 3.903,23 3.876,24 4.832,25 5.051,26 3.82,27 3.807,28 3.741,29 4.74,30 4.975,31 3.624,32 3.742,33 6.008,34 3.653,35 4.673,36 4.899,37 3.703,38 3.608,39 4.639,40 4.865,41 3.445,42 3.658,43 5.729,44 3.561,45 0.72,46 11.078,47 4.869,48 5.68,49 1.098,50 18.146,51 7.813,52 9.996,53 1.318,54 30.045,55 9.818,56 13.396,57 1.272,58 34.028,59 9.131,60 12.698,61 1.146,62 30.512,63 8.633,64 12.518,65 1.063,66 27.969,67 8.03,68 11.64,69 0.998,70 7.893,71 10.85,72 0.944,73 25.075,74 7.742,75 10.709,76 42,77 3.439,78 1536,79 19.38,80 19.38,81 19.38,82 19.38,83 19.38,84 17.433,85 11.484,86 19.649,87 15.188,88 15.188,89 15.188,90 15.188,91 15.188,92 12.231,93 15.679,94 4.12,95 4.1,96 4.243,97 3.572,98 2.869,99 1.857,100 1.957,101 1.914,102 1.635,103 1.883,104 3.818,105 1.414,106 3.427,107 2.391,108 1.685,109 3.452,110 2.165,111 1.153,112 1.338,113 2.575,114 1.157,115 1.885,116 1.242,117 3.128,118 1.717,119 0.732,120 0.802,121 1.565,122 0.713,123 1.094,124 2.919,125 1.283,126 0.404,127 0.438,128 0.907,129 0.35,130 1.542,131 1.091,132 1.225,133 0.34,134 0.381,135 0.748,136 0.296,137 0.637,138 1.066,139 2.653,140 13.467,141 18.5,142 24.303,143 0.81,144 35.133,145 6.893,146 1.289,147 1.118,148 0.986,149 0.306,150 1.716,151 88.286,152 8.451,153 310.764,154 4.8,155 31.787,156 3.466,157 3.761,158 3.951,159 4.043,160 4.19,161 4.143,162 3.951,163 3.664,164 420.46,165 3.466,166 4.99,167 5.808,168 6.653,169 7.489,170 8.338,171 9.182,172 10.034,173 10.881,174 11.735,175 54,176 31,177 55,178 4,179 6,180 24,181 8.867,182 3.05,183 8.736,184 5.16,185 5.635,186 5.709,187 5.574,188 45,189 11.186,190 4.904,191 19.944,192 15.811,193 188.338,194 188.338,195 188.338,196 50.371,197 188.338,198 188.338,199 188.338,200 9,201 229.903,202 105.207,203 598.784,204 55.542,205 61.239,206 4.92,207 1.635,208 5.802,209 4.443,210 6.575,211 1.414,212 7.361,213 1.153,214 9.021,215 3.427,216 6.014,217 10.493,218 0.732,219 10.737,220 2.575,221 0.404,222 12.487,223 1.565,224 7.87,225 14.703,226 0.34,227 14.258,228 0.907,229 16.045,230 0.748,231 9.888,232 12.225,233 17.843,234 19.649,235 11.992,236 14.947,237 21.461,238 23.278,239 14.141,240 25.099,241 19.304,242 34.023,243 45.399,244 48.446,245 47.345,246 45.189,247 45.179,248 126.178,249 43.572,250 5.372,251 3.893,252 3.752,253 3.811,254 3.605,255 3.619,256 3.604,257 3.364,258 3.402,259 3.294,260 3.11,261 3.153,262 3.189,263 3.21,264 3.077,265 2.978,266 3.005,267 2.992,268 2.897,269 2.755,270 2.78,271 1.367,272 1.093,273 1.51,274 1.768,275 1.013,276 1.244,277 1.204,278 1.475,279 1.54,280 0.675,281 1.514,282 1.083,283 1.068,284 1.237,285 1.355,286 1.321,287 1.099,288 1.192,289 0.084,290 1.149,291 4.143,292 5.442,293 6.925,294 8.498,295 10.122,296 3.663,297 33.556,298 88.286,299 185.215,300 205.744,301 219.254,302 224.764,303 224.764,304 6.837,305 12.291,306 118,307 209.97,308 504.086,309 9395,310 16.052,311 14.201,312 9.107,313 9,314 7.463,315 14.201,316 9.266,317 12.744,318 12.744,319 6.652,320 0.085,321 7.123,322 0.048,323 7.123,324 2.682,325 5.352,326 5.352,327 1.682,328 0.327,329 90.735,330 0.228,331 146,332 166.492,333 166,334 186.383,335 2.816,336 3.19,337 3.555,338 3.621,339 3.448,340 3.342,341 3.351,342 1.44,343 1.749,344 1.754,345 4.338,346 0.825,347 25.759,348 3.006,349 3.926,350 3.933,351 3.83,352 3.843,353 1.878,354 1.87,355 2.001,356 1.981,357 5.402,358 6.356,359 6.309,360 6.277,361 1.267,362 0.783,363 65,364 -0.74,365 -0.85,366 -0.97,367 19.241,368 5.445,369 60.826,370 0.67,371 0.67,372 0.5,373 69,374 6.362,375 4.002,376 3.031,377 9.542,378 3.166,379 5.908,380 3.548,381 2.565,382 8.015,383 2.496,384 3.232,385 2.232,386 4.879,387 1.881,388 2.481,389 5.225,390 3.232,391 2.232,392 4.879,393 2.816,394 1.879,395 2.481,396 5.225,397 1.749,398 1.879,399 2.008,400 4.119,401 1.749,402 2.599,403 4.015,404 1.572,405 1.553,406 2.654,407 1.289,408 2.653,409 0.588,410 0.885,411 1.016,412 6.5,413 4.222,414 2.125,415 1.929,416 0.806,417 13811,418 8,419 4.887,420 1771.32,421 28420,422 161.955,423 -0.494,424 3.638,425 3.611,426 10,427 8,428 10,429 30,430 17.333,431 6.75,432 3.689,433 4.248,434 4.741,435 4.874,436 4.867,437 342.411,438 306.39,439 342.411,440 16,441 10,442 23.756,443 342.411,444 39,445 4.119,446 4.934,447 4.379,448 6.128,449 4.015,450 4.111,451 4.89,452 7.427,453 4.003,454 7.438,455 7.105,456 5.899,457 8.783,458 6.463,459 4.456} {0 CHEMBL63052,1 0.788,2 88.743,3 3.873,4 3.968,5 3.444,6 3.331,7 3.355,8 4.309,9 4.44,10 3.781,11 3.68,12 5.647,13 3.68,14 4.628,15 4.8,16 3.879,17 3.767,18 3.76,19 4.652,20 4.85,21 3.649,22 3.633,23 3.612,24 4.486,25 4.699,26 3.534,27 3.514,28 3.462,29 4.388,30 4.591,31 3.422,32 3.454,33 5.815,34 3.38,35 4.343,36 4.562,37 3.397,38 3.313,39 4.296,40 4.528,41 3.246,42 3.287,43 5.573,44 3.226,45 0.586,46 8.147,47 3.776,48 4.223,49 0.883,50 13.152,51 5.954,52 7.307,53 1.055,54 21.686,55 7.526,56 9.663,57 1.002,58 24.521,59 6.879,60 8.711,61 0.865,62 20.832,63 6.3,64 8.678,65 0.789,66 18.483,67 5.967,68 8.105,69 0.756,70 5.775,71 7.789,72 0.701,73 17.868,74 5.129,75 7.183,76 35,77 3.265,78 908,79 16.259,80 16.259,81 16.259,82 16.259,83 16.259,84 14.418,85 9.594,86 16.473,87 12.74,88 12.74,89 12.74,90 12.74,91 12.74,92 9.953,93 13.105,94 3.769,95 3.925,96 3.742,97 3.561,98 2.737,99 1.706,100 1.839,101 1.707,102 1.414,103 1.706,104 3.549,105 1.182,106 2.74,107 1.83,108 1.351,109 2.961,110 1.591,111 0.605,112 0.692,113 1.282,114 0.589,115 1.363,116 0.56,117 2.566,118 1.022,119 0.11,120 0.129,121 0.238,122 0.099,123 0.52,124 2.378,125 0.981,126 0.058,127 0.07,128 0.124,129 0.052,130 1,131 0.425,132 0.729,133 -0.269,134 -0.313,135 -0.572,136 -0.263,137 -0.157,138 0.311,139 2,140 11.3,141 15.5,142 16.895,143 0.676,144 28.3,145 5.082,146 1.208,147 1.072,148 0.975,149 0.212,150 1.67,151 71.274,152 7.936,153 233.329,154 4.546,155 22.464,156 3.296,157 3.584,158 3.761,159 3.829,160 4.007,161 3.912,162 3.714,163 3.497,164 346.37,165 3.296,166 4.812,167 5.624,168 6.46,169 7.29,170 8.126,171 8.96,172 9.798,173 10.634,174 11.471,175 43,176 26,177 44,178 1,179 3,180 18,181 7.133,182 2.297,183 8.452,184 5.002,185 5.495,186 5.495,187 5.349,188 36,189 9.257,190 3.992,191 16.543,192 12.978,193 141.253,194 141.253,195 141.253,196 42.767,197 141.253,198 141.253,199 141.253,200 6,201 181.183,202 92.096,203 477.682,204 44.236,205 48.575,206 4.771,207 1.414,208 5.609,209 4.263,210 6.358,211 1.182,212 7.152,213 0.605,214 8.794,215 2.74,216 5.814,217 10.185,218 0.11,219 10.489,220 1.282,221 0.058,222 12.217,223 0.238,224 7.635,225 14.285,226 -0.269,227 13.965,228 0.124,229 15.727,230 -0.572,231 9.596,232 11.943,233 17.498,234 19.276,235 11.629,236 14.581,237 21.059,238 22.846,239 13.7,240 24.635,241 16.414,242 27.83,243 38.183,244 40.284,245 39.767,246 37.686,247 37.736,248 104.471,249 36.647,250 5.237,251 3.875,252 3.668,253 3.733,254 3.541,255 3.486,256 3.486,257 3.199,258 3.207,259 3.123,260 2.982,261 3.016,262 2.938,263 2.977,264 2.809,265 2.746,266 2.749,267 2.889,268 2.738,269 2.656,270 2.663,271 1.212,272 1.053,273 1.268,274 1.465,275 0.59,276 1.076,277 1.067,278 1.208,279 1.346,280 0.211,281 1.299,282 0.883,283 0.839,284 1.145,285 1.15,286 1.134,287 1.073,288 1.113,289 0.062,290 1.11,291 3.97,292 5.263,293 6.739,294 8.298,295 9.899,296 1.05,297 27.546,298 71.274,299 150.8,300 165.82,301 179.329,302 183.329,303 187.329,304 6.5,305 12.038,306 88,307 173.2,308 414.369,309 5632,310 13.191,311 11.88,312 7.357,313 7.261,314 6.015,315 11.88,316 7.486,317 10.648,318 10.648,319 5.272,320 0.081,321 5.793,322 0.045,323 5.793,324 2.026,325 4.602,326 4.602,327 1.305,328 0.36,329 75.652,330 0.247,331 122,332 138.285,333 138,334 153.511,335 2.372,336 3.044,337 3.404,338 3.447,339 3.348,340 3.134,341 3.182,342 1.227,343 1.58,344 1.542,345 3.4,346 0.536,347 17.902,348 2.945,349 3.916,350 3.929,351 3.831,352 3.839,353 1.884,354 1.87,355 1.993,356 1.983,357 5.195,358 6.077,359 5.976,360 5.884,361 0.796,362 0.606,363 37,364 -1.51,365 -1.58,366 -1.63,367 17.716,368 4.528,369 46.101,370 0.83,371 0.83,372 1,373 57,374 6.131,375 3.9,376 2.914,377 8.92,378 2.99,379 5.749,380 3.479,381 2.509,382 7.526,383 2.412,384 2.947,385 1.941,386 4.268,387 1.771,388 2.021,389 4.105,390 2.866,391 1.908,392 4.217,393 2.45,394 1.477,395 1.963,396 3.843,397 1.428,398 1.414,399 1.943,400 3.52,401 1.347,402 2.371,403 3.494,404 1.345,405 1.357,406 2.374,407 0.748,408 2.251,409 0.31,410 0.706,411 1.041,412 5.5,413 3.778,414 1.5,415 1.387,416 0.694,417 7866,418 6,419 4.621,420 1135.82,421 15109.6,422 125.261,423 0.278,424 3.497,425 3.497,426 8,427 6,428 8,429 25,430 14.167,431 5.611,432 3.555,433 4.111,434 4.6,435 4.764,436 4.79,437 257.045,438 221.023,439 257.045,440 14,441 8,442 18.891,443 257.045,444 34,445 3.52,446 4.796,447 4.21,448 5.975,449 3.494,450 3.892,451 4.663,452 7.168,453 3.81,454 7.275,455 6.945,456 5.722,457 8.609,458 6.217,459 6.523} {0 CHEMBL64275,1 1.229,2 53.89,3 3.432,4 3.533,5 2.937,6 2.848,7 2.863,8 3.865,9 4.021,10 3.256,11 3.168,12 5.151,13 3.159,14 4.148,15 4.331,16 3.382,17 3.223,18 3.221,19 4.136,20 4.334,21 3.166,22 3.06,23 3.061,24 3.916,25 4.104,26 2.999,27 2.899,28 2.862,29 3.766,30 3.972,31 2.659,32 2.761,33 5.173,34 2.684,35 3.61,36 3.829,37 2.61,38 2.494,39 3.514,40 3.778,41 2.038,42 2.321,43 4.627,44 2.19,45 0.364,46 5.955,47 2.488,48 3.039,49 0.531,50 9.702,51 3.811,52 5.086,53 0.595,54 14.451,55 4.362,56 6.125,57 0.527,58 15.267,59 3.661,60 5.189,61 0.428,62 12.03,63 3.366,64 4.728,65 0.368,66 10.463,67 2.926,68 4.097,69 0.313,70 2.666,71 3.733,72 0.241,73 8.703,74 2.211,75 3.295,76 20,77 2.793,78 228,79 9.629,80 9.629,81 9.629,82 9.629,83 9.629,84 8.656,85 5.776,86 9.764,87 7.301,88 7.301,89 7.301,90 7.301,91 7.301,92 5.823,93 7.552,94 3.19,95 3.404,96 2.828,97 3.166,98 2.165,99 1.157,100 0.637,101 -0.047,102 -0.347,103 -0.314,104 1.54,105 -1,106 -1.801,107 0.123,108 -0.65,109 1.468,110 -0.064,111 -1,112 -1.284,113 -2.491,114 -1.022,115 -0.141,116 -0.985,117 1.267,118 -0.433,119 -1.319,120 -1.596,121 -3.421,122 -1.189,123 -1.325,124 1.147,125 -0.604,126 -1.532,127 -1.902,128 -3.96,129 -1.428,130 -0.414,131 -1.426,132 -0.652,133 -1.642,134 -2.036,135 -4.493,136 -1.625,137 -1.773,138 -0.951,139 0.137,140 6.733,141 9,142 9.494,143 0.633,144 17.867,145 3.404,146 1.229,147 1.043,148 0.86,149 0.137,150 1.532,151 45.281,152 6.5,153 134.606,154 3.781,155 9.28,156 2.773,157 3.045,158 3.219,159 3.296,160 3.434,161 3.332,162 3.045,163 2.565,164 211.24,165 2.773,166 4.263,167 5.069,168 5.911,169 6.746,170 7.596,171 8.441,172 9.295,173 10.144,174 11,175 28,176 15,177 28,178 1,179 3,180 13,181 4.933,182 1.65,183 6.6,184 4.45,185 4.928,186 4.986,187 4.826,188 21,189 5.546,190 2.339,191 9.862,192 7.483,193 105.94,194 105.94,195 105.94,196 31.476,197 105.94,198 105.94,199 105.94,200 3,201 88.298,202 52.603,203 317.454,204 28.713,205 31.827,206 4.197,207 -0.347,208 5.069,209 3.714,210 5.849,211 -1,212 6.635,213 -1,214 8.304,215 -1.801,216 5.283,217 9.79,218 -1.319,219 10.027,220 -2.491,221 -1.532,222 11.782,223 -3.421,224 7.152,225 14.008,226 -1.642,227 13.558,228 -3.96,229 15.347,230 -4.493,231 9.182,232 11.531,233 17.147,234 18.954,235 11.292,236 14.253,237 20.766,238 22.584,239 13.444,240 24.405,241 8.959,242 17.392,243 21.576,244 23.207,245 23.237,246 21.515,247 21.494,248 59.998,249 20.694,250 5.248,251 3.497,252 3.301,253 3.338,254 3.196,255 3.057,256 3.093,257 2.895,258 2.972,259 2.695,260 2.645,261 2.638,262 2.608,263 2.656,264 2.418,265 2.259,266 2.291,267 2.168,268 1.866,269 1.702,270 1.701,271 1.164,272 1.03,273 0.88,274 1.119,275 0.095,276 0.865,277 0.785,278 1.099,279 1.158,280 0.084,281 1.149,282 0.48,283 0.423,284 0.862,285 0.901,286 0.875,287 0.621,288 0.563,290 0.605,291 3.434,292 4.71,293 6.188,294 7.766,295 9.397,296 1.309,297 17.041,298 45.281,299 96.69,300 110.341,301 113.096,302 115.851,303 115.851,304 5.308,305 11.555,306 43,307 110.37,308 261.063,309 891,310 8.319,311 7.058,312 4.511,313 4.409,314 3.717,315 7.058,316 4.59,317 6.165,318 6.165,319 3.119,320 0.078,321 3.268,322 0.041,323 3.268,324 1.076,325 2.481,326 2.481,327 0.661,328 0.67,329 45.11,330 0.334,331 70,332 80.246,333 79,334 89.192,335 1.066,336 2.257,337 2.992,338 3.006,339 2.897,340 2.755,341 2.78,342 0.856,343 1.192,344 1.159,345 1.867,346 0.264,347 8.804,348 2.275,349 3.639,350 3.71,351 3.461,352 3.453,353 1.629,354 1.556,355 1.837,356 1.859,357 4.736,358 5.645,359 5.568,360 5.513,361 0.546,362 0.276,363 30,364 -1.85,365 -1.91,366 -1.92,367 9.62,368 2.665,369 27.743,370 1,371 1,372 1,373 34.5,374 5.908,375 3.547,376 2.564,377 8.015,378 2.232,379 4.879,380 2.816,381 1.879,382 5.225,383 1.749,384 2.391,385 1.685,386 3.353,387 1.153,388 1.338,389 2.25,390 1.553,391 1.094,392 2.837,393 1.283,394 0.404,395 0.438,396 0.862,397 0.35,398 0.082,399 0.092,400 0.126,401 0.08,402 0.588,403 -0.898,404 -0.32,405 -0.232,406 1,407 -0.5,408 1,409 -1,410 0.442,411 1.173,412 3.5,413 2.222,414 1.125,415 1.004,416 0.375,417 1337,418 4,419 3.873,420 303.57,421 2495.82,422 58.694,423 0.621,424 2.197,425 1.609,426 5,427 4,428 5,429 15,430 9.167,431 3.5,432 2.996,433 3.541,434 4.03,435 3.997,436 3.766,437 171.206,438 153.195,439 171.206,440 8,441 5,442 11.813,443 171.206,444 19,445 0.126,446 4.22,447 3.648,448 5.408,449 -0.898,450 3.434,451 4.205,452 6.735,453 3.328,454 6.721,455 6.399,456 5.163,457 8.071,458 5.771,459 6.301} {0 CHEMBL65675,1 0.78,2 42.668,3 3.196,4 3.246,5 2.818,6 2.576,7 2.651,8 3.566,9 3.647,10 3.152,11 2.86,12 5.082,13 2.936,14 3.732,15 3.79,16 3.284,17 2.916,18 3.006,19 3.85,20 3.97,21 3.004,22 2.719,23 2.803,24 3.55,25 3.685,26 2.751,27 2.435,28 2.455,29 3.323,30 3.549,31 2.232,32 2.077,33 4.89,34 2.038,35 2.835,36 2.992,37 1.557,38 1.512,39 2.399,40 2.73,41 0.38,42 1.019,43 3.296,44 0.808,45 0.248,46 3.523,47 1.931,48 1.733,49 0.348,50 5.957,51 2.741,52 2.746,53 0.392,54 6.341,55 3.073,56 3.057,57 0.362,58 10.269,59 2.83,60 2.826,61 0.272,62 7.574,63 2.239,64 2.784,65 0.202,66 7.655,67 1.74,68 2.574,69 0.112,70 0.894,71 0.895,72 0.066,73 3.846,74 0.615,75 1.113,76 18,77 2.668,78 129,79 8.215,80 8.215,81 8.215,82 8.215,83 8.215,84 7.242,85 4.646,86 8.466,87 6.263,88 6.263,89 6.263,90 6.263,91 6.263,92 4.762,93 6.582,94 2.839,95 3.261,96 2.449,97 3.174,98 1.306,99 0.381,100 -0.047,101 -0.161,102 -1,103 -0.623,104 1.468,105 -1.307,106 -2.96,107 -0.16,108 -0.989,109 1.259,110 -0.507,111 -1.414,112 -1.742,113 -3.73,114 -1.266,115 -0.232,116 -1.325,117 1.145,118 -0.604,119 -1.532,120 -2.036,121 -4.493,122 -1.428,123 -1.691,124 1,125 -0.896,126 -1.842,127 -2.323,128 -6.019,129 -1.801,130 -0.698,131 -2,132 -1,133 -2,134 -3,135 -6.834,136 -2,140 5.667,141 8,142 6.527,143 0.502,144 15.333,145 2.291,146 0.939,147 0.743,148 0.201,150 1.489,151 32.629,152 6.107,153 92.239,154 3.555,155 6.686,156 2.639,157 2.944,158 3.135,159 3.178,160 3.296,161 3.178,162 2.708,163 1.609,164 184.16,165 2.639,166 4.143,167 4.963,168 5.814,169 6.658,170 7.514,171 8.362,172 9.219,173 10.069,174 10.927,175 21,176 13,177 21,179 1,180 8,181 3.85,182 0.921,183 6.395,184 4.402,185 4.883,186 4.933,187 4.691,188 19,189 4.765,190 2.031,191 8.132,192 6.024,193 58.856,194 58.856,195 58.856,197 58.856,198 58.856,199 58.856,200 2,201 73.462,202 42.106,203 263.263,204 22.171,205 23.708,206 4.103,207 -1,208 4.99,209 3.611,210 5.796,211 -1.307,212 6.581,213 -1.414,214 8.267,215 -2.96,216 5.22,217 9.765,218 -1.532,219 10.002,220 -3.73,221 -1.842,222 11.765,223 -4.493,224 7.116,225 13.99,226 -2,227 13.544,228 -6.019,229 15.337,230 -6.834,231 9.159,232 11.528,233 17.138,234 18.946,235 11.276,236 14.251,237 20.759,238 22.577,239 13.43,240 24.398,241 7.573,242 13.318,243 19.076,244 20.886,245 20.948,246 18.848,247 18.885,248 54.788,249 17.874,250 5.105,251 3.355,252 3.028,253 3.074,254 2.897,255 2.788,256 2.787,257 2.614,258 2.627,259 2.474,260 2.232,261 2.291,262 2.392,263 2.427,264 2.179,265 1.716,266 1.825,267 1.716,268 1.417,269 1.212,270 1.241,271 1.033,272 0.579,273 0.88,274 1.099,275 0.028,276 0.412,277 0.397,278 0.674,279 0.886,281 0.816,282 0.112,283 0.052,284 0.595,285 0.746,286 0.696,287 0.201,288 0.077,290 0.122,291 3.296,292 4.595,293 6.103,294 7.701,295 9.345,297 13.681,298 32.629,299 69.219,300 71.974,301 74.729,302 77.484,303 77.484,304 5.056,305 11.48,306 25,307 88.387,308 207.425,309 605,310 6.813,311 6.058,312 3.291,313 3.21,314 2.686,315 6.058,316 3.392,317 5.431,318 5.431,319 2.355,320 0.068,321 2.839,322 0.037,323 2.839,324 0.84,325 2.049,326 2.049,327 0.471,328 0.738,329 39.771,330 0.363,331 62,332 73.514,333 71,334 82.184,335 0.588,336 1.922,337 2.992,338 3.006,339 2.84,340 2.755,341 2.78,342 0.856,343 1.192,344 1.149,345 1.491,346 0.294,347 4.146,348 1.821,349 3.418,350 3.425,351 3.113,352 3.168,353 1.269,354 1.244,355 1.609,356 1.588,357 4.656,358 5.52,359 5.467,360 5.367,361 0.605,362 0.177,363 28,364 -1.64,365 -1.71,366 -1.74,367 6.946,368 2.076,369 27.389,370 0.83,371 1,372 1,373 31,374 5.9,375 3.521,376 2.551,377 7.968,378 2.232,379 4.879,380 2.816,381 1.879,382 5.225,383 1.749,384 1.579,385 1.461,386 2.982,387 0.449,388 0.487,389 0.92,390 1.445,391 1.092,392 2.653,393 1.049,394 0.12,395 0.143,396 0.169,397 0.108,398 -0.347,399 -0.445,400 -0.898,401 -0.32,402 -0.026,403 -2.461,404 -0.933,405 -0.5,406 0.457,410 0.442,411 0.86,412 3.5,413 2.222,414 1,415 0.924,416 0.375,417 815,418 3,419 3.673,420 198.142,421 1465.62,422 46.666,423 0.406,426 5,427 3,428 5,429 13,430 8.167,431 3,432 2.89,433 3.481,434 3.994,435 3.27,437 164.195,438 164.195,439 164.195,440 8,441 5,442 9.825,443 164.195,444 17,445 -0.898,446 4.159,447 3.52,448 5.344,449 -2.461,450 3.434,451 4.205,452 6.735,453 3.302,454 6.674,455 6.379,456 5.067,457 8.039,458 5.771,459 4.593} {0 CHEMBL89320,1 1.44,2 48.131,3 3.197,4 3.256,5 2.903,6 2.6,7 2.672,8 3.602,9 3.688,10 3.195,11 2.893,12 5.23,13 2.974,14 3.725,15 3.794,16 3.342,17 2.978,18 3.069,19 3.9,20 4.007,21 3.323,22 2.861,23 2.983,24 3.774,25 3.887,26 3.077,27 2.595,28 2.714,29 3.621,30 3.839,31 2.222,32 2.051,33 5.472,34 2.044,35 1.807,36 1.952,37 1.091,38 1.018,39 2.003,40 2.278,41 0.306,42 0.67,43 3.219,44 0.573,45 0.275,46 2.619,47 1.779,48 1.643,49 0.377,50 5.651,51 2.632,52 2.473,53 0.432,54 4.85,55 2.888,56 2.717,57 0.423,58 8.877,59 2.916,60 2.931,61 0.347,62 7.488,63 2.195,64 2.109,65 0.206,66 12.143,67 2,68 2.605,69 0.05,70 0.443,71 0.548,72 0.034,73 2.612,74 0.363,75 0.557,76 19,77 2.734,78 168,79 9.085,80 9.085,81 9.085,82 9.085,83 9.085,84 7.952,85 5.219,86 9.319,87 6.734,88 6.734,89 6.734,90 6.734,91 6.734,92 4.914,93 7.011,94 2.631,95 3.336,96 2.646,97 3.138,98 1.787,99 0.77,100 1,101 0.31,102 -0.555,103 -0.215,104 1.644,105 -1,106 -2,107 0.122,108 -0.725,109 1.347,110 -0.176,111 -1.144,112 -1.847,113 -2.876,114 -1.104,115 -0.336,116 -1.09,117 1.05,118 -0.643,119 -1.572,120 -2,121 -4.204,122 -1.4,123 -1.457,124 1,125 -0.829,126 -1.765,127 -2.242,128 -5.168,129 -1.657,130 -0.5,131 -1.615,132 -0.864,133 -1.807,134 -2.372,135 -5.883,136 -1.793,137 -2,138 -1,140 6.067,141 8.75,142 6.449,143 0.461,144 16.133,145 2.183,146 0.872,147 0.727,150 1.519,151 36.978,152 6.344,153 92.239,154 3.673,155 7.429,156 2.708,157 2.996,158 3.219,159 3.401,160 3.497,161 3.258,162 2.944,163 1.946,164 197.16,165 2.708,166 4.205,167 5.03,168 5.9,169 6.753,170 7.625,171 8.486,172 9.356,173 10.219,174 11.089,175 21,176 14,177 21,179 1,180 7,181 4.067,182 0.972,183 6.812,184 4.66,185 5.159,186 5.226,187 5.282,188 21,189 5.112,190 2.151,191 8.711,192 6.396,193 70.627,194 58.856,195 70.627,197 70.627,198 70.627,199 70.627,200 3,201 82.805,202 51.303,203 258.317,204 22.389,205 23.791,206 4.241,207 -0.555,208 5.043,209 3.664,210 5.872,211 -1,212 6.632,213 -1.144,214 8.321,215 -2,216 5.273,217 9.945,218 -1.572,219 10.066,220 -2.876,221 -1.765,222 11.843,223 -4.204,224 7.183,225 14.345,226 -1.807,227 13.644,228 -5.168,229 15.462,230 -5.883,231 9.261,232 11.826,233 17.294,234 19.135,235 11.431,236 14.618,237 20.986,238 22.843,239 13.648,240 24.707,241 8.266,242 13.562,243 20.784,244 22.965,245 22.369,246 20.408,247 20.286,248 58.164,249 19.51,250 5.083,251 3.512,252 3.318,253 3.354,254 3.219,255 2.981,256 3.044,257 2.725,258 2.755,259 2.614,260 2.393,261 2.457,262 2.428,263 2.473,264 2.284,265 2.175,266 2.205,267 1.326,268 1.331,269 0.636,270 0.719,271 1.079,272 0.577,273 0.983,274 1.17,275 0.108,276 0.58,277 0.544,278 0.837,279 0.948,281 0.919,282 0.345,283 0.304,284 0.651,285 0.662,286 0.672,291 3.367,292 4.654,293 6.159,294 7.77,295 9.437,297 14.176,298 36.978,299 76.729,300 83.484,301 85.484,302 85.484,303 85.484,304 5.215,305 11.633,306 28,307 92.254,308 216.86,309 742,310 7.259,311 6.596,312 3.487,313 3.409,314 2.86,315 6.596,316 3.604,317 5.703,318 5.703,319 2.467,320 0.067,321 3.583,322 0.036,323 3.583,324 1.033,325 2.677,326 2.677,327 0.573,328 0.749,329 43.873,330 0.348,331 66,332 78.598,333 76,334 88.796,335 0.603,336 1.924,337 3.083,338 3.119,339 2.907,340 2.807,341 2.815,342 0.945,343 1.297,344 1.258,345 1.609,346 0.05,347 0.729,348 1.208,349 3.531,350 3.543,351 3.141,352 3.215,353 1.277,354 1.254,355 1.698,356 1.583,357 4.695,358 5.317,359 5.559,360 5.745,361 0.703,362 0.144,363 35,364 -2.15,365 -2.19,366 -2.17,367 8.906,368 2.244,369 29.502,370 0.83,371 1,372 1,373 33.5,374 5.459,375 3.307,376 2.32,377 6.747,378 2.903,379 5.261,380 3.149,381 2.19,382 6.454,383 2.082,384 2.337,385 1.902,386 3.289,387 0.813,388 1.068,389 1.575,390 1.831,391 1.353,392 2.638,393 1.389,394 0.362,395 0.528,396 0.496,397 0.368,398 -0.299,399 -0.354,400 -0.523,401 -0.265,402 0.418,403 -1.405,404 -0.535,405 -0.497,406 0.498,407 -0.575,408 0.464,410 0.404,411 1.395,412 3.5,413 1.778,414 1.375,415 1.244,416 0.417,417 964,418 1,419 3.777,420 229.141,421 1820.86,422 51.695,423 0.92,424 1.099,426 5,427 1,428 6,429 14,430 8.667,431 3.333,432 3.045,433 3.624,434 4.147,435 4.467,436 3.446,437 135.245,438 129.575,439 135.245,440 8,441 5,442 10.47,443 129.575,444 20,445 -0.523,446 4.304,447 3.591,448 5.478,449 -1.405,450 3.434,451 4.369,452 6.887,453 3.311,454 6.807,455 6.567,456 5.131,457 8.177,458 5.802,459 4.764}