@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2654 @attribute molecule_id {CHEMBL162,CHEMBL16958,CHEMBL265559,CHEMBL291920,CHEMBL292746,CHEMBL301228,CHEMBL301620,CHEMBL302449,CHEMBL303990,CHEMBL312846,CHEMBL313550,CHEMBL313814,CHEMBL316088,CHEMBL327994,CHEMBL328747,CHEMBL329437,CHEMBL421539,CHEMBL433175,CHEMBL433361,CHEMBL48636,CHEMBL58458,CHEMBL59004,CHEMBL59009,CHEMBL59054,CHEMBL61753,CHEMBL86680,CHEMBL88454,CHEMBL88466,CHEMBL88812,CHEMBL88848,CHEMBL88962,CHEMBL89191,CHEMBL89210,CHEMBL89280,CHEMBL89355,CHEMBL89384,CHEMBL89591,CHEMBL89639,CHEMBL89833,CHEMBL90330,CHEMBL91126,CHEMBL91541} @attribute MATS6p numeric @attribute P_VSA_LogP_3 numeric @attribute Eta_beta numeric @attribute Eta_epsi_A numeric @attribute Eta_FL numeric @attribute SpMax3_Bh.m. numeric @attribute GATS6p numeric @attribute SpMin2_Bh.p. numeric @attribute GATS7i numeric @attribute MATS3v numeric @attribute MATS3p numeric @attribute ATS2m numeric @attribute ATS2s numeric @attribute ATS5s numeric @attribute ATS6s numeric @attribute ATS7s numeric @attribute ATSC1i numeric @attribute ATSC2e numeric @attribute ATSC3e numeric @attribute ATSC3i numeric @attribute ATSC5e numeric @attribute ATSC5s numeric @attribute ATSC6e numeric @attribute ATSC6s numeric @attribute ATSC7e numeric @attribute ATSC7s numeric @attribute ATSC8e numeric @attribute DELS numeric @attribute Dz numeric @attribute Eig08_AEA.ri. numeric @attribute Eig08_EA numeric @attribute Eig09_AEA.ri. numeric @attribute Eig09_EA numeric @attribute Eig09_EA.ri. numeric @attribute Eig10_AEA.ed. numeric @attribute Eig15_AEA.ed. numeric @attribute Eta_B numeric @attribute Eta_epsi numeric @attribute GATS5i numeric @attribute IVDE numeric @attribute JGT numeric @attribute Mi numeric @attribute PCR numeric @attribute Psi_e_1 numeric @attribute Psi_i_s numeric @attribute SM02_AEA.dm. numeric @attribute SM03_AEA.dm. numeric @attribute SpMax7_Bh.s. numeric @attribute TIE numeric @attribute ZM1Kup numeric @attribute ZM1Mad numeric @attribute ZM1MulPer numeric @attribute ZM1Per numeric @attribute ZM1V numeric @attribute ZM2Kup numeric @attribute Eig14_EA.ed. numeric @attribute SM09_AEA.ri. numeric @attribute Eig12_AEA.ed. numeric @attribute Eta_betaS_A numeric @attribute JGI2 numeric @attribute GATS5e numeric @attribute GATS6i numeric @attribute MATS7i numeric @attribute Eig11_AEA.bo. numeric @attribute ZM2MulPer numeric @attribute ZM2Per numeric @attribute ZM2V numeric @attribute NaasC numeric @attribute SpMax3_Bh.p. numeric @attribute SpMax3_Bh.v. numeric @attribute SpMax4_Bh.m. numeric @attribute MAXDN numeric @attribute Xindex numeric @attribute ATS3s numeric @attribute Eig04_EA numeric @attribute Eig05_EA numeric @attribute Eta_beta_A numeric @attribute IAC numeric @attribute NsssCH numeric @attribute SM12_AEA.bo. numeric @attribute SM13_AEA.bo. numeric @attribute SsssCH numeric @attribute TIC0 numeric @attribute Eig13_AEA.ed. numeric @attribute SpMax3_Bh.e. numeric @attribute SpMax3_Bh.i. numeric @attribute SpMAD_EA.bo. numeric @attribute Eig13_AEA.ri. numeric @attribute Eig13_EA.ri. numeric @attribute Eig11_EA.bo. numeric @attribute AMR numeric @attribute ARR numeric @attribute ATS1e numeric @attribute ATS1i numeric @attribute ATS1m numeric @attribute ATS1p numeric @attribute ATS1s numeric @attribute ATS1v numeric @attribute ATS2e numeric @attribute ATS2i numeric @attribute ATS2v numeric @attribute ATS3e numeric @attribute ATS3i numeric @attribute ATS3m numeric @attribute ATS4e numeric @attribute ATS4i numeric @attribute ATS8m numeric @attribute ATS8s numeric @attribute ATSC1p numeric @attribute ATSC2p numeric @attribute ATSC3m numeric @attribute ATSC3p numeric @attribute ATSC4e numeric @attribute ATSC4m numeric @attribute ATSC8s numeric @attribute BBI numeric @attribute BID numeric @attribute C. numeric @attribute C.008 numeric @attribute CENT numeric @attribute Chi0_AEA.bo. numeric @attribute Chi0_AEA.dm. numeric @attribute Chi0_AEA.ed. numeric @attribute Chi0_AEA.ri. numeric @attribute Chi0_EA numeric @attribute Chi0_EA.bo. numeric @attribute Chi0_EA.dm. numeric @attribute Chi0_EA.ed. numeric @attribute Chi0_EA.ri. numeric @attribute Chi1_AEA.bo. numeric @attribute Chi1_AEA.dm. numeric @attribute Chi1_AEA.ed. numeric @attribute Chi1_AEA.ri. numeric @attribute Chi1_EA numeric @attribute Chi1_EA.bo. numeric @attribute Chi1_EA.ed. numeric @attribute Chi1_EA.ri. numeric @attribute CID numeric @attribute CMC.80 numeric @attribute CSI numeric @attribute DBI numeric @attribute D.Dtr06 numeric @attribute ECC numeric @attribute Eig04_AEA.bo. numeric @attribute Eig04_AEA.ri. numeric @attribute Eig04_EA.ri. numeric @attribute Eig05_AEA.dm. numeric @attribute Eig05_AEA.ri. numeric @attribute Eig05_EA.ri. numeric @attribute Eig06_AEA.dm. numeric @attribute Eig06_AEA.ri. numeric @attribute Eig06_EA numeric @attribute Eig06_EA.ri. numeric @attribute Eig07_AEA.dm. numeric @attribute Eig08_AEA.dm. numeric @attribute Eig08_EA.ri. numeric @attribute Eig09_AEA.dm. numeric @attribute Eig10_AEA.dm. numeric @attribute Eig10_EA.ed. numeric @attribute Eig11_AEA.dm. numeric @attribute Eig11_EA.ed. numeric @attribute Eig12_AEA.dm. numeric @attribute Eig13_AEA.bo. numeric @attribute Eig13_AEA.dm. numeric @attribute Eig13_EA numeric @attribute Eig13_EA.bo. numeric @attribute Eig14_AEA.bo. numeric @attribute Eig14_AEA.dm. numeric @attribute Eig14_AEA.ri. numeric @attribute Eig14_EA.bo. numeric @attribute Eig14_EA.ri. numeric @attribute Eig15_AEA.bo. numeric @attribute Eig15_AEA.dm. numeric @attribute Eig15_AEA.ri. numeric @attribute Eig15_EA numeric @attribute Eig15_EA.bo. numeric @attribute Eig15_EA.ed. numeric @attribute Eig15_EA.ri. numeric @attribute Eta_alpha numeric @attribute Eta_alpha_A numeric @attribute Eta_betaS numeric @attribute Eta_L numeric @attribute GATS5v numeric @attribute GGI1 numeric @attribute GGI2 numeric @attribute GGI8 numeric @attribute GGI9 numeric @attribute GMTI numeric @attribute HDcpx numeric @attribute IC3 numeric @attribute IC4 numeric @attribute IDDM numeric @attribute IDET numeric @attribute IDM numeric @attribute IDMT numeric @attribute Infective.80 numeric @attribute ISIZ numeric @attribute IVDM numeric @attribute JGI1 numeric @attribute LPRS numeric @attribute MDDD numeric @attribute Me numeric @attribute Mp numeric @attribute MPC01 numeric @attribute MPC02 numeric @attribute MW numeric @attribute MWC01 numeric @attribute MWC02 numeric @attribute nAT numeric @attribute nBO numeric @attribute nBT numeric @attribute nC numeric @attribute nCrs numeric @attribute nCs numeric @attribute nHAcc numeric @attribute nHet numeric @attribute nSK numeric @attribute NssO numeric @attribute ON0 numeric @attribute ON1 numeric @attribute PCD numeric @attribute PHI numeric @attribute piPC01 numeric @attribute Psi_e_0 numeric @attribute Psi_e_A numeric @attribute Psi_i_0 numeric @attribute Psi_i_1 numeric @attribute Psi_i_A numeric @attribute P_VSA_i_3 numeric @attribute RDCHI numeric @attribute RDSQ numeric @attribute S0K numeric @attribute S1K numeric @attribute S2K numeric @attribute S3K numeric @attribute SaaaC numeric @attribute SAtot numeric @attribute SCBO numeric @attribute Se numeric @attribute Si numeric @attribute SM02_EA numeric @attribute SM02_EA.ri. numeric @attribute SM05_AEA.ri. numeric @attribute SM06_AEA.ri. numeric @attribute SM07_AEA.dm. numeric @attribute SM09_AEA.dm. numeric @attribute SM10_AEA.ri. numeric @attribute SM14_AEA.bo. numeric @attribute SMTI numeric @attribute SMTIV numeric @attribute SNar numeric @attribute Sp numeric @attribute SpAD_AEA.bo. numeric @attribute SpAD_AEA.dm. numeric @attribute SpAD_AEA.ed. numeric @attribute SpAD_AEA.ri. numeric @attribute SpAD_EA numeric @attribute SpAD_EA.ri. numeric @attribute SpMax3_Bh.s. numeric @attribute SpMax4_Bh.e. numeric @attribute SpMax4_Bh.i. numeric @attribute SpMax4_Bh.p. numeric @attribute SpMax4_Bh.v. numeric @attribute SpMax6_Bh.m. numeric @attribute SpMax7_Bh.e. numeric @attribute SpMax7_Bh.m. numeric @attribute SpMax8_Bh.e. numeric @attribute SpMax8_Bh.m. numeric @attribute SpMaxA_AEA.bo. numeric @attribute SpMaxA_AEA.ed. numeric @attribute SpMaxA_AEA.ri. numeric @attribute SpMaxA_EA numeric @attribute SpMaxA_EA.bo. numeric @attribute SpMaxA_EA.ed. numeric @attribute SpMaxA_EA.ri. numeric @attribute SpMin4_Bh.i. numeric @attribute SpMin4_Bh.p. numeric @attribute SRW02 numeric @attribute SRW04 numeric @attribute SssO numeric @attribute Sv numeric @attribute TIC1 numeric @attribute TIC2 numeric @attribute TIC3 numeric @attribute TIC4 numeric @attribute TIC5 numeric @attribute Uindex numeric @attribute UNIP numeric @attribute Vindex numeric @attribute VvdwMG numeric @attribute VvdwZAZ numeric @attribute Vx numeric @attribute X0 numeric @attribute X0sol numeric @attribute X0v numeric @attribute X1 numeric @attribute X1Kup numeric @attribute X1Mad numeric @attribute X1MulPer numeric @attribute X1Per numeric @attribute X1sol numeric @attribute X1v numeric @attribute X2sol numeric @attribute X2v numeric @attribute X3 numeric @attribute X3sol numeric @attribute X4Av numeric @attribute XMOD numeric @attribute Xt numeric @attribute Xu numeric @attribute Yindex numeric @attribute ZM1 numeric @attribute ATS4s numeric @attribute ATSC2s numeric @attribute BAC numeric @attribute Chi1_EA.dm. numeric @attribute Eig05_AEA.bo. numeric @attribute Eig11_AEA.ed. numeric @attribute GMTIV numeric @attribute SPI numeric @attribute X2 numeric @attribute ZM2Mad numeric @attribute Eta_C numeric @attribute Eig12_EA.ed. numeric @attribute SM07_AEA.ri. numeric @attribute GATS5p numeric @attribute MATS5p numeric @attribute MATS5v numeric @attribute AAC numeric @attribute Eig11_AEA.ri. numeric @attribute Eig11_EA numeric @attribute Eig11_EA.ri. numeric @attribute IC0 numeric @attribute Neoplastic.80 numeric @attribute P_VSA_m_3 numeric @attribute SM05_AEA.dm. numeric @attribute SpMax5_Bh.s. numeric @attribute SpMax6_Bh.s. numeric @attribute Eig05_EA.ed. numeric @attribute SM14_AEA.dm. numeric @attribute AECC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute AMW numeric @attribute ATS2p numeric @attribute ATS3p numeric @attribute ATS3v numeric @attribute ATS4m numeric @attribute ATS4p numeric @attribute ATS4v numeric @attribute ATS5e numeric @attribute ATS5i numeric @attribute ATS5m numeric @attribute ATS5p numeric @attribute ATS5v numeric @attribute ATS6e numeric @attribute ATS6i numeric @attribute ATS6m numeric @attribute ATS6p numeric @attribute ATS6v numeric @attribute ATS7e numeric @attribute ATS7i numeric @attribute ATS7m numeric @attribute ATS7p numeric @attribute ATS7v numeric @attribute ATS8e numeric @attribute ATS8i numeric @attribute ATS8p numeric @attribute ATS8v numeric @attribute ATSC1e numeric @attribute ATSC1m numeric @attribute ATSC1s numeric @attribute ATSC1v numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2v numeric @attribute ATSC3s numeric @attribute ATSC3v numeric @attribute ATSC4i numeric @attribute ATSC4p numeric @attribute ATSC4s numeric @attribute ATSC4v numeric @attribute ATSC5i numeric @attribute ATSC5m numeric @attribute ATSC5p numeric @attribute ATSC5v numeric @attribute ATSC6i numeric @attribute ATSC6m numeric @attribute ATSC6p numeric @attribute ATSC6v numeric @attribute ATSC7i numeric @attribute ATSC7m numeric @attribute ATSC7p numeric @attribute ATSC7v numeric @attribute ATSC8i numeric @attribute ATSC8m numeric @attribute ATSC8p numeric @attribute ATSC8v numeric @attribute BIC0 numeric @attribute BIC1 numeric @attribute BIC2 numeric @attribute BIC3 numeric @attribute BIC4 numeric @attribute BIC5 numeric @attribute BLI numeric @attribute BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute C.001 numeric @attribute C.002 numeric @attribute C.003 numeric @attribute C.005 numeric @attribute C.006 numeric @attribute C.009 numeric @attribute C.012 numeric @attribute C.014 numeric @attribute C.024 numeric @attribute C.025 numeric @attribute C.026 numeric @attribute C.031 numeric @attribute C.034 numeric @attribute C.039 numeric @attribute C.040 numeric @attribute C.043 numeric @attribute CATS2D_00_DD numeric @attribute CATS2D_00_DP numeric @attribute CATS2D_00_PP numeric @attribute CATS2D_01_AA numeric @attribute CATS2D_01_AN numeric @attribute CATS2D_01_DA numeric @attribute CATS2D_01_DN numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_01_NL numeric @attribute CATS2D_02_AA numeric @attribute CATS2D_02_AL numeric @attribute CATS2D_02_AN numeric @attribute CATS2D_02_DA numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_02_NL numeric @attribute CATS2D_03_AA numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_AN numeric @attribute CATS2D_03_AP numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_DD numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_03_DN numeric @attribute CATS2D_03_LL numeric @attribute CATS2D_03_NL numeric @attribute CATS2D_04_AA numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_AN numeric @attribute CATS2D_04_DA numeric @attribute CATS2D_04_DD numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_04_DN numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_04_NL numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_AL numeric @attribute CATS2D_05_AN numeric @attribute CATS2D_05_DA numeric @attribute CATS2D_05_DD numeric @attribute CATS2D_05_DL numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_05_NL numeric @attribute CATS2D_05_PL numeric @attribute CATS2D_06_AA numeric @attribute CATS2D_06_AL numeric @attribute CATS2D_06_AN numeric @attribute CATS2D_06_DA numeric @attribute CATS2D_06_DD numeric @attribute CATS2D_06_DL numeric @attribute CATS2D_06_DN numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_06_NL numeric @attribute CATS2D_06_PL numeric @attribute CATS2D_07_AA numeric @attribute CATS2D_07_AL numeric @attribute CATS2D_07_AP numeric @attribute CATS2D_07_DA numeric @attribute CATS2D_07_DD numeric @attribute CATS2D_07_DL numeric @attribute CATS2D_07_DN numeric @attribute CATS2D_07_DP numeric @attribute CATS2D_07_LL numeric @attribute CATS2D_07_NL numeric @attribute CATS2D_07_PL numeric @attribute CATS2D_08_AL numeric @attribute CATS2D_08_DA numeric @attribute CATS2D_08_DD numeric @attribute CATS2D_08_DL numeric @attribute CATS2D_08_DN numeric @attribute CATS2D_08_LL numeric @attribute CATS2D_08_NL numeric @attribute CATS2D_09_AA numeric @attribute CATS2D_09_AL numeric @attribute CATS2D_09_AN numeric @attribute CATS2D_09_DA numeric @attribute CATS2D_09_DD numeric @attribute CATS2D_09_DL numeric @attribute CATS2D_09_DP numeric @attribute CATS2D_09_LL numeric @attribute CATS2D_09_NL numeric @attribute CATS2D_09_PL numeric @attribute CIC0 numeric @attribute CIC1 numeric @attribute CIC2 numeric @attribute CIC3 numeric @attribute CIC4 numeric @attribute CIC5 numeric @attribute CMC.50 numeric @attribute cRo5 numeric @attribute D.Dtr05 numeric @attribute D.Dtr07 numeric @attribute D.Dtr09 numeric @attribute D.Dtr10 numeric @attribute D.Dtr11 numeric @attribute D.Dtr12 numeric @attribute DECC numeric @attribute Depressant.50 numeric @attribute Depressant.80 numeric @attribute DLS_01 numeric @attribute DLS_02 numeric @attribute DLS_03 numeric @attribute DLS_04 numeric @attribute DLS_05 numeric @attribute DLS_06 numeric @attribute DLS_07 numeric @attribute DLS_cons numeric @attribute Eig01_AEA.bo. numeric @attribute Eig01_AEA.dm. numeric @attribute Eig01_AEA.ed. numeric @attribute Eig01_AEA.ri. numeric @attribute Eig01_EA numeric @attribute Eig01_EA.bo. numeric @attribute Eig01_EA.dm. numeric @attribute Eig01_EA.ed. numeric @attribute Eig01_EA.ri. numeric @attribute Eig02_AEA.bo. numeric @attribute Eig02_AEA.dm. numeric @attribute Eig02_AEA.ed. numeric @attribute Eig02_AEA.ri. numeric @attribute Eig02_EA numeric @attribute Eig02_EA.bo. numeric @attribute Eig02_EA.dm. numeric @attribute Eig02_EA.ed. numeric @attribute Eig02_EA.ri. numeric @attribute Eig03_AEA.bo. numeric @attribute Eig03_AEA.dm. numeric @attribute Eig03_AEA.ed. numeric @attribute Eig03_AEA.ri. numeric @attribute Eig03_EA numeric @attribute Eig03_EA.bo. numeric @attribute Eig03_EA.dm. numeric @attribute Eig03_EA.ed. numeric @attribute Eig03_EA.ri. numeric @attribute Eig04_AEA.dm. numeric @attribute Eig04_AEA.ed. numeric @attribute Eig04_EA.bo. numeric @attribute Eig04_EA.dm. numeric @attribute Eig04_EA.ed. numeric @attribute Eig05_AEA.ed. numeric @attribute Eig05_EA.bo. numeric @attribute Eig05_EA.dm. numeric @attribute Eig06_AEA.bo. numeric @attribute Eig06_AEA.ed. numeric @attribute Eig06_EA.bo. numeric @attribute Eig06_EA.dm. numeric @attribute Eig06_EA.ed. numeric @attribute Eig07_AEA.bo. numeric @attribute Eig07_AEA.ed. numeric @attribute Eig07_AEA.ri. numeric @attribute Eig07_EA numeric @attribute Eig07_EA.bo. numeric @attribute Eig07_EA.ed. numeric @attribute Eig07_EA.ri. numeric @attribute Eig08_AEA.bo. numeric @attribute Eig08_AEA.ed. numeric @attribute Eig08_EA.bo. numeric @attribute Eig08_EA.ed. numeric @attribute Eig09_AEA.bo. numeric @attribute Eig09_AEA.ed. numeric @attribute Eig09_EA.bo. numeric @attribute Eig09_EA.ed. numeric @attribute Eig10_AEA.bo. numeric @attribute Eig10_AEA.ri. numeric @attribute Eig10_EA numeric @attribute Eig10_EA.bo. numeric @attribute Eig10_EA.ri. numeric @attribute Eig12_AEA.bo. numeric @attribute Eig12_AEA.ri. numeric @attribute Eig12_EA numeric @attribute pXC50 numeric @data {1 -0.089,2 93.821,3 44.25,4 0.593,5 8.525,6 3.781,7 1.076,8 2.068,9 1.07,10 0.13,11 0.145,12 4.374,13 5.859,14 6.495,15 6.518,16 6.463,17 0.917,18 0.37,19 0.571,20 2.159,21 0.654,22 53.811,23 0.548,24 66.036,25 0.67,26 84.94,27 0.536,28 31.918,29 75,30 3.06,31 2.07,32 2.736,33 1.766,34 1.703,35 4.97,36 3.658,37 1.022,38 36.2,39 1.028,40 1.549,41 0.39,42 1.118,43 1.503,44 6.105,45 71.583,46 2.07,47 1.766,48 4.253,49 51.729,50 539.163,51 239.789,52 517.065,53 750.66,54 492,55 592.552,56 2.822,57 2.822,58 4.14,59 0.707,60 0.069,61 1.163,62 1.072,63 -0.123,64 2.867,65 597.473,66 923.77,67 568,68 2,69 3.692,70 3.707,71 3.658,72 2.01,73 0.273,74 6.149,75 2.872,76 2.505,77 1.264,78 92.203,79 3,80 2.872,81 2.505,82 -0.335,83 92.203,84 4.027,85 3.852,86 3.888,87 2.088,88 2.198,89 1.19,90 1.997,91 131.874,92 0.571,93 4.263,94 4.37,95 3.882,96 3.832,97 5.286,98 3.826,99 4.873,100 5.021,101 4.309,102 5.178,103 5.337,104 4.61,105 5.369,106 5.531,107 3.935,108 6.201,109 5.573,110 9.887,111 35.68,112 13.607,113 0.443,114 42.815,115 74.079,116 68,117 3.592,118 45.9,119 2,120 1554,121 24.479,122 24.479,123 24.479,124 24.479,125 24.479,126 21.802,127 28.268,128 13.618,129 25.037,130 20.655,131 20.655,132 20.655,133 20.655,134 20.655,135 16.241,136 6.255,137 21.485,138 4.332,140 655,141 3.606,142 145.816,143 282,144 4.188,145 3.852,146 2.807,147 2.75,148 3.462,149 2.39,150 2.678,151 3.365,152 2.389,153 2.333,154 2.532,155 2.327,156 2.039,157 2.011,158 1.901,159 4.926,160 1.705,161 4.264,162 1.494,163 2.662,164 1.399,165 1.228,166 1.722,167 2.371,168 1.286,169 2.063,170 1.342,171 1.044,172 2.126,173 1.149,174 1.879,175 0.939,176 1.064,177 2.394,178 0.876,179 16.6,180 0.474,181 24.75,182 8.555,183 1.007,184 5.5,185 4.667,186 0.411,187 0.147,188 14300,189 1.784,190 5.303,191 5.435,192 5.104,193 1821.68,194 9.056,195 24785.1,197 361.775,198 5.058,199 0.131,200 176.229,201 25.211,202 1.002,203 0.685,204 3.761,205 4.234,206 466.58,207 3.761,208 5.398,209 61,210 42,211 68,212 28,213 4,214 4,215 5,216 7,217 35,218 2,219 16.583,220 7.347,221 5.329,222 3.859,223 4.025,224 13.078,225 7.545,226 25.55,227 23.506,228 2.045,229 329.651,230 4.034,231 446.328,232 177.525,233 20.312,234 6.65,235 2.213,236 8.778,237 507.97,238 55,239 61.109,240 68.189,241 4.92,242 4.844,243 4.926,244 4.264,245 1.228,246 0.939,247 2.394,248 2.389,249 12834,250 19467,251 28.668,252 41.762,253 67.299,254 68.73,255 71.374,256 67.01,257 67.063,258 64.499,259 4.812,260 3.726,261 3.764,262 3.623,263 3.624,264 3.272,265 3.27,266 3.134,267 3.221,268 3.042,269 0.122,270 0.191,271 0.113,272 0.09,273 0.126,274 0.369,275 0.086,276 1.751,277 1.937,278 4.443,279 5.878,280 13.258,281 40.025,282 227.775,283 301.51,284 323.51,285 331.51,286 339.51,287 39.627,288 112,289 0.19,290 230.101,291 383.55,292 553.206,293 23.637,294 23.637,295 19.884,296 17.08,297 12.073,298 16.441,299 11.765,300 9.596,301 17.08,302 12.253,303 16.322,304 10.137,305 15.926,306 15.926,307 0.04,308 106.923,309 0.187,310 29.807,311 0.616,312 220,313 6.333,314 30.97,315 21,316 43.083,317 3.861,318 4.719,319 32464,320 14.98,321 16.322,322 312.869,323 38.341,324 3.045,325 3.045,326 1.013,327 -0.05,328 -0.072,329 1.512,330 2.428,331 1.435,332 1.418,333 1.512,335 47.145,336 1.435,337 4.465,338 4.409,339 8.784,340 8.784,341 8.057,342 3.82,343 14.59,344 7.649,345 4.318,346 4.573,347 4.556,348 4.757,349 4.756,350 4.727,351 5.532,352 5.717,353 4.778,354 4.847,355 4.794,356 5.585,357 5.797,358 4.686,359 4.848,360 4.761,361 5.533,362 5.767,363 4.425,364 4.709,365 4.58,366 5.314,367 5.575,368 4.389,369 4.21,370 0.027,371 12.149,372 11.265,373 6.965,374 1.627,375 25.463,376 12.55,377 40.408,378 17.155,379 2.615,380 17.103,381 43.837,382 21.674,383 3.038,384 52.426,385 19.901,386 25.674,387 3.117,388 57.473,389 22.265,390 29.664,391 2.864,392 56.948,393 21.781,394 29.533,395 2.232,396 47.876,397 17.849,398 24.601,399 0.238,400 0.589,401 0.78,402 0.837,403 0.857,404 0.878,405 0.875,406 -3.69,407 -3.66,408 -3.48,409 1,410 1,412 2,413 1,414 1,415 1,417 8,418 6,421 4,423 1,432 13,434 2,435 11,437 1,438 3,439 14,441 3,442 12,445 1,447 2,449 13,452 16,454 3,456 3,458 17,460 2,461 15,463 2,465 2,466 19,469 1,470 13,474 10,476 18,479 1,480 8,482 1,484 10,487 12,490 4,491 1,493 2,495 10,497 1,498 1,500 1,501 1,504 4,507 4.419,508 2.197,509 0.988,510 0.627,511 0.496,512 0.365,514 1,515 83.28,516 35.366,517 304.128,518 103.607,519 57.287,520 460.14,521 0.986,524 1,525 0.67,526 1,527 0.8,528 0.5,529 1,530 1,531 0.85,532 5.131,533 4.031,534 8.018,535 4.73,536 3.785,537 5.285,538 1.157,539 15.502,540 3.602,541 4.747,542 3.722,543 7.443,544 4.418,545 3.454,546 4.71,547 1.081,548 13.599,549 3.307,550 4.507,551 3.378,552 6.984,553 4.144,554 3.178,555 3.952,556 0.86,557 11.874,558 3.072,559 3.256,560 6.655,561 3.612,562 0.473,563 10.548,564 6.172,565 3.412,566 0.4,567 3.691,568 6.05,569 3.043,570 0.297,571 8.42,572 3.521,573 5.844,574 3.181,575 2.236,576 2.862,577 7.654,578 2.107,579 3.408,580 5.654,581 2.62,582 7.069,583 3.126,584 5.264,585 2.23,586 5.664,587 2.932,588 2.54,589 1.589,590 2.097,591 1.508,592 2.855,593 2.38,594 1.381,595 7.398} {0 CHEMBL16958,1 -0.159,2 75.81,3 35.75,4 0.613,5 7.017,6 3.683,7 1.108,8 2.017,9 0.858,10 0.003,11 -0.027,12 3.927,13 5.414,14 5.68,15 5.685,16 5.424,17 0.524,18 0.079,19 0.098,20 1.112,21 0.172,22 17.712,23 0.232,24 32.271,25 0.215,26 37.056,27 0.129,28 17.241,29 50.5,30 2.422,31 1.424,32 2.38,33 1.381,34 1.378,35 3.644,36 2.628,37 0.604,38 22.667,39 1.129,40 1.207,41 0.31,42 1.102,43 1.618,44 4.116,45 50.333,46 1.424,47 1.381,48 3.763,49 27.189,50 354.734,51 156.043,52 355.173,53 516.04,54 336,55 407.834,56 -0.999,57 -0.999,58 3.451,59 0.677,60 0.059,61 0.873,62 1.082,63 0.088,64 2.244,65 417.276,66 633.14,67 398,68 2,69 3.632,70 3.636,71 3.4,72 1.646,73 0.32,74 5.588,75 2.348,76 2.079,77 1.49,78 53.451,80 2.348,81 2.079,83 53.451,84 3.308,85 3.74,86 3.776,87 2.287,88 1.383,89 0.398,90 1.171,91 92.918,92 0.828,93 3.784,94 3.886,95 3.48,96 3.457,97 4.899,98 3.45,99 4.306,100 4.422,101 3.905,102 4.538,103 4.696,104 3.994,105 4.581,106 4.743,107 2.551,108 4.848,109 2.827,110 5.135,111 15.415,112 7.192,113 0.124,114 16.265,115 24.596,116 45,117 3.233,118 54.1,120 548,121 16.93,122 16.93,123 16.93,124 16.93,125 16.93,126 14.216,127 7.745,128 9.678,129 17.059,130 14.375,131 14.375,132 14.375,133 14.375,134 14.375,135 10.045,136 4.615,137 14.583,138 3.966,139 1,140 403,141 2.345,142 86.528,143 171,144 3.836,145 3.334,146 2.313,147 2.325,148 3.073,149 2.063,150 1.998,151 2.759,152 1.772,153 1.742,154 1.63,155 1.546,156 1.417,157 1.391,158 1.284,159 2.9,160 1.139,161 2.57,162 0.729,163 1.822,164 0.455,165 0.41,166 0.58,167 1.135,168 0.351,169 0.638,170 -0.571,171 -0.398,172 0.946,173 -0.519,174 0.442,175 -0.537,176 -0.787,177 -1.536,178 -0.525,179 11.533,180 0.481,181 16.25,182 4.81,183 1.055,184 3,185 2.667,186 0.047,188 5990,189 1.68,190 4.453,191 4.723,192 4.559,193 810.772,194 7.924,195 8732.7,196 1,197 192.75,198 4.542,199 0.103,200 108.049,201 15.139,202 1.001,203 0.737,204 3.401,205 3.829,206 311.36,207 3.401,208 5.004,209 37,210 29,211 42,212 20,215 2,216 4,217 24,219 10.667,220 4.972,221 5.39,222 2.204,223 3.761,224 8.889,225 7.597,226 17.269,227 15.682,228 2.097,229 142.856,230 3.536,231 241.955,232 110.039,233 12.62,234 4.191,235 1.446,236 8.687,237 302.298,238 42,239 37.051,240 40.78,241 4.511,242 4.482,243 2.9,244 2.57,245 0.41,246 -0.537,247 -1.536,248 1.772,249 5337,250 8362,251 20.403,252 27.279,253 46.115,254 47.298,255 47.405,256 46.026,257 46.093,258 45.402,259 4.852,260 3.477,261 3.529,262 3.311,263 3.33,264 2.882,265 2.96,266 2.841,267 2.768,268 2.633,269 0.172,270 0.253,271 0.156,272 0.122,273 0.178,274 0.457,275 0.12,276 1.318,277 1.657,278 4.078,279 5.476,281 26.413,282 119.995,283 144.75,284 164.75,285 174.75,286 182.75,287 27.525,288 69,289 0.22,290 153.362,291 241.29,292 365.963,293 15.836,294 15.836,295 12.734,296 11.826,297 7.998,298 11.575,299 7.861,300 6.424,301 11.826,302 8.066,303 11.166,304 6.377,305 10.659,306 10.659,307 0.037,308 72.807,309 0.221,310 22.153,311 0.696,312 148,313 5.642,314 10.262,315 2,316 10.374,317 3.538,318 3.596,319 14344,320 5.811,321 11.166,322 198.849,323 16.453,324 1.402,325 1.402,326 1.106,327 -0.18,328 -0.143,329 1.445,330 1.912,331 0.953,332 0.911,333 1.445,334 1,335 25.145,336 0.953,337 4.219,338 4.105,339 6.956,340 6.956,341 7.125,342 3.778,343 14.275,344 8.415,345 3.927,346 4.039,347 3.996,348 4.008,349 4.038,350 4.002,351 4.568,352 4.74,353 3.953,354 3.976,355 3.931,356 4.542,357 4.736,358 3.734,359 3.842,360 3.776,361 4.398,362 4.644,363 3.24,364 3.569,365 3.436,366 3.9,367 4.17,368 3.038,369 2.859,370 0.031,371 5.704,372 4.791,373 3.226,374 0.878,375 10.218,376 6.165,377 15.503,378 8.877,379 1.191,380 7.097,381 18.462,382 8.354,383 1.187,384 16.4,385 7.241,386 8.916,387 1.164,388 17.477,389 6.95,390 8.095,391 0.966,392 18.313,393 7.191,394 8.962,395 0.561,396 12.031,397 4.85,398 6.373,399 0.25,400 0.561,401 0.677,402 0.77,403 0.817,404 0.854,405 0.834,406 -3.52,407 -3.5,408 -3.34,413 1,417 8,418 6,421 4,423 1,432 13,435 1,437 1,438 8,439 14,442 2,446 1,447 10,449 13,452 2,456 8,458 10,461 2,463 1,464 2,465 6,466 11,470 3,472 1,474 8,476 10,480 3,484 2,487 8,490 1,495 8,504 4,507 3.765,508 1.966,509 1.297,510 0.757,511 0.486,512 0.27,513 1,514 1,515 64.406,517 199.038,520 152.721,521 0.99,522 1,523 1,524 1,525 0.67,526 1,527 0.4,529 1,530 1,531 0.72,532 4.987,533 3.735,534 7.33,535 4.513,536 3.525,537 5.161,538 1.081,539 13.242,540 3.485,541 4.558,542 3.313,543 6.767,544 4.051,545 3.064,546 4.577,547 0.473,548 11.104,549 3.025,550 4.184,551 3.06,552 6.357,553 3.794,554 2.806,555 3.793,557 9.593,558 2.766,559 2.567,560 5.914,561 3.454,563 8.05,564 5.586,565 3.007,567 3.243,568 5.005,569 2.509,571 5.341,572 3.046,573 4.589,574 2.519,575 1.546,576 2.319,577 4.256,578 1.502,579 2.904,580 4.524,581 2.091,582 4.077,583 2.866,584 3.976,585 1.995,586 3.002,587 2.661,588 2.177,589 1.191,590 1.729,591 1.172,592 1.995,593 1.516,594 0.548,595 5} {0 CHEMBL265559,1 -0.118,2 103.297,3 50.25,4 0.694,5 10.486,6 3.832,7 1.121,8 2.002,9 1.127,10 -0.058,11 -0.128,12 4.279,13 6.126,14 6.809,15 6.514,16 6.666,17 0.804,18 0.701,19 1.107,20 1.628,21 2.025,22 340.435,23 1.387,24 235.502,25 1.746,26 281.542,27 1.467,28 88.078,29 87,30 2.817,31 1.879,32 2.816,33 1.819,34 1.749,35 4.515,36 3.422,37 1.197,38 41.667,39 0.932,40 1.552,41 0.491,42 1.121,43 1.393,44 6.698,45 111.833,46 1.879,47 1.819,48 6.466,49 150.96,50 756.092,51 227.134,52 711.178,53 923.71,54 652,55 642.159,56 2.383,57 2.383,58 3.92,59 0.638,60 0.09,61 1.09,62 1.145,63 -0.138,64 2.805,65 642.432,66 942.93,67 603,68 9,69 3.789,70 3.796,71 3.713,72 3.18,73 0.265,74 6.39,75 2.748,76 2.553,77 1.322,78 98.875,79 2,80 2.748,81 2.553,82 -1.424,83 98.875,84 3.802,85 3.873,86 3.887,87 1.941,88 2.054,89 1.041,90 1.86,91 129.358,92 0.439,93 4.231,94 4.304,95 3.878,96 3.727,97 5.58,98 3.766,99 4.699,100 4.795,101 4.144,102 5.028,103 5.168,104 4.408,105 5.108,106 5.25,107 4.039,108 6.285,109 5.448,110 8.731,111 27.728,112 11.862,113 1.649,114 33.637,115 219.665,116 59,117 3.668,118 43.3,119 2,120 2818,121 24.844,122 24.844,123 24.844,124 24.844,125 24.844,126 22.078,127 25.879,128 14.249,129 25.145,130 20.136,131 20.136,132 20.136,133 20.136,134 20.136,135 15.846,136 6.672,137 20.637,138 4.352,140 1199,141 4.416,142 416.059,143 565,144 4.008,145 3.732,146 2.678,147 3.003,148 3.551,149 2.536,150 2.909,151 3.245,152 2.269,153 2.2,154 2.638,155 2.629,156 1.797,157 2.232,158 1.914,159 4.435,160 1.849,161 3.473,162 1.825,163 2.5,164 1.745,165 1.058,166 1.5,167 2.489,168 1.534,169 2,170 1.373,171 1,172 2.25,173 1.336,174 1.982,175 1,176 1.158,177 2.275,178 0.971,179 17.133,180 0.451,181 24.25,182 7.576,183 0.957,184 8.5,185 5.333,186 0.595,187 0.336,188 22850,189 1.786,190 5.257,191 5.448,192 5.219,193 2829.37,194 9.183,195 47660.8,197 354.413,198 5.146,199 0.207,200 212.428,201 46.499,202 1.039,203 0.67,204 3.738,205 4.094,206 522.5,207 3.738,208 5.303,209 60,210 41,211 63,212 26,213 2,214 2,215 12,216 12,217 38,218 1,219 21,220 8.278,221 3.195,222 7.989,223 4.007,224 14.365,225 8.443,226 25.151,227 20.741,228 2.943,229 501.563,230 4.611,231 370.285,232 189.421,233 27.097,234 11.204,235 5.817,237 660.949,238 54,239 62.313,240 67.243,241 4.779,242 4.734,243 4.435,244 3.473,245 1.058,246 1,247 2.275,248 2.269,249 22035,250 42227,251 26.183,252 40.17,253 62.774,254 65.749,255 65.79,256 61.942,257 61.774,258 60.236,259 7.428,260 3.804,261 3.845,262 3.645,263 3.655,264 3.25,265 3.29,266 3.237,267 3.062,268 3.004,269 0.113,270 0.17,271 0.104,272 0.08,273 0.105,274 0.287,275 0.08,276 1.547,277 1.794,278 4.419,279 5.765,280 5.45,281 40.459,282 225.016,283 280.01,284 315.394,285 326.904,286 332.413,287 67.823,288 199,289 0.165,290 246.093,291 451.8,292 592.226,293 27.56,294 27.56,295 19.542,296 18.061,297 11.037,298 17.2,299 10.909,300 8.941,301 18.061,302 11.24,303 16.913,304 8.452,305 13.918,306 13.918,307 0.04,308 115.29,309 0.195,310 34.66,311 0.439,312 200,313 6.691,314 94.611,315 83,316 27.824,317 3.803,318 4.151,319 83237,320 25.161,321 16.913,322 262.563,323 31.226,324 2.968,325 2.968,326 0.928,327 0.033,328 -0.056,329 1.648,330 2.327,331 1.347,332 1.311,333 1.648,335 324.996,336 1.347,337 6.491,338 6.471,339 8.177,340 8.177,341 14.868,342 1.96,343 3.841,344 8.708,345 4.119,346 4.251,347 4.273,348 4.461,349 4.194,350 4.251,351 5.065,352 5.176,353 4.453,354 4.17,355 4.223,356 5.017,357 5.149,358 4.335,359 4.2,360 4.212,361 5.097,362 5.257,363 4.291,364 4.174,365 4.164,366 5.012,367 5.223,368 3.994,369 3.965,370 0.399,371 9.441,372 62.73,373 5.171,374 1.275,375 15.812,376 9.184,377 155.843,378 12.907,379 1.632,380 11.939,381 265.13,382 12.668,383 1.532,384 30.942,385 11.23,386 11.267,387 1.547,388 28.335,389 11.676,390 12.429,391 1.654,392 33.253,393 12.13,394 13.878,395 1.458,396 36.254,397 11.501,398 14.205,399 0.264,400 0.6,401 0.747,402 0.841,403 0.872,404 0.887,405 0.822,406 -1.55,407 -1.62,408 -1.66,413 2,417 9,418 5,419 4,422 1,423 3,429 1,431 1,432 10,433 1,434 1,435 6,437 2,438 10,439 12,440 2,442 9,445 2,446 1,447 10,449 6,450 1,452 7,453 1,454 3,455 1,456 10,457 1,458 4,459 2,460 2,461 7,463 9,464 1,465 7,466 4,470 2,472 1,473 3,474 12,475 2,476 5,477 2,479 3,480 8,482 2,483 2,484 7,487 5,488 1,490 7,492 4,493 3,495 5,498 6,499 2,500 3,501 1,504 6,507 4.259,508 2.157,509 1.24,510 0.65,511 0.458,512 0.367,515 125.106,521 2.402,524 0.25,525 0.5,526 0.5,527 0.1,529 0.33,530 0.5,531 0.31,532 4.632,533 3.755,534 6.99,535 4.281,536 3.282,537 4.32,538 1.674,539 11.775,540 3.278,541 4.359,542 3.693,543 6.504,544 3.983,545 3.008,546 4.03,547 1.437,548 10.027,549 2.933,550 4.199,551 3.574,552 6.253,553 3.905,554 2.928,555 3.759,556 1.058,557 9.415,558 2.866,559 3.516,560 6.025,561 3.349,562 0.4,563 8.568,564 5.906,565 3.049,567 3.634,568 5.525,569 2.929,571 6.683,572 3.598,573 5.023,574 3.222,575 2.249,576 2.787,577 6.022,578 2.17,579 3.24,580 4.879,581 2.481,582 5.225,583 3.232,584 4.844,585 2.436,586 5.011,587 2.861,588 2.501,589 1.549,590 1.941,591 1.464,592 2.74,593 2.276,594 1.3,595 7.222} {0 CHEMBL291920,1 -0.252,2 161.177,3 39,4 0.615,5 7.724,6 3.688,7 1.207,8 2.044,9 1.002,10 0.092,11 0.115,12 4.094,13 5.666,14 6.049,15 6.194,16 6.158,17 0.694,18 0.203,19 0.439,20 1.499,21 0.27,22 27.425,23 0.399,24 48.655,25 0.502,26 72.732,27 0.506,28 30.467,29 62.5,30 2.628,31 1.657,32 2.441,33 1.442,34 1.436,35 4.018,36 3.186,37 0.744,38 29.5,39 1.143,40 1.376,41 0.355,42 1.113,43 1.595,44 4.971,45 66.167,46 1.657,47 1.442,48 4.207,49 45.305,50 448.346,51 184.28,52 436.912,53 617.1,54 412,55 467.889,56 1.169,57 1.169,58 3.65,59 0.672,60 0.06,61 0.717,62 1.19,63 -0.053,64 2.678,65 475.697,66 722.49,67 453,68 2,69 3.633,70 3.638,71 3.51,72 2.207,73 0.303,74 5.955,75 2.407,76 2.327,77 1.345,78 73.816,79 1,80 2.407,81 2.327,82 -0.874,83 73.816,84 3.604,85 3.745,86 3.782,87 2.165,88 1.812,89 0.812,90 1.753,91 110.07,92 0.706,93 4.024,94 4.124,95 3.66,96 3.618,97 5.155,98 3.616,99 4.561,100 4.69,101 4.064,102 4.832,103 5.001,104 4.21,105 4.904,106 5.077,107 3.6,108 5.952,109 4.209,110 7.348,111 24.262,112 10.152,113 0.367,114 25.871,115 82.751,116 52,117 3.411,118 47.9,119 1,120 1142,121 20.215,122 20.215,123 20.215,124 20.215,125 20.215,126 17.487,127 12.561,128 11.59,129 20.444,130 16.769,131 16.769,132 16.769,133 16.769,134 16.769,135 12.37,136 5.445,137 17.188,138 4.135,139 1,140 529,141 3.317,142 110.266,143 233,144 3.854,145 3.374,146 2.334,147 2.55,148 3.3,149 2.246,150 2.351,151 3.08,152 2.1,153 2.049,154 2,155 1.899,156 1.602,157 1.6,158 1.396,159 3.042,160 1.284,161 2.9,162 1.201,163 2.148,164 1.1,165 0.834,166 1.048,167 1.832,168 0.942,169 1.412,170 0.617,171 0.432,172 1.441,173 0.603,174 1.224,175 0.343,176 0.367,177 0.521,178 0.297,179 13.7,180 0.472,181 19.5,182 6.461,183 1.038,184 4,185 3.111,186 0.298,187 0.094,188 9187,189 1.733,190 5.085,191 5.293,192 4.828,193 1258.89,194 8.486,195 15674,196 1,197 268.078,198 4.796,199 0.118,200 139.967,201 22.048,202 1.007,203 0.697,204 3.555,205 3.97,206 385.45,207 3.555,208 5.153,209 48,210 34,211 53,212 23,214 1,215 4,216 6,217 29,219 13.833,220 6.194,221 5.394,222 3.566,223 3.871,224 10.799,225 7.782,226 20.659,227 18.476,228 2.282,229 287.078,230 3.812,231 310.163,232 140.881,233 17.04,234 6.068,235 2.205,236 7.787,237 433.739,238 47,239 48.356,240 53.445,241 4.654,242 4.608,243 3.042,244 2.9,245 0.834,246 0.343,247 0.521,248 2.1,249 8482,250 13882,251 23.293,252 33.472,253 53.197,254 54.941,255 56.102,256 53.13,257 53.191,258 51.884,259 6.403,260 3.628,261 3.67,262 3.451,263 3.46,264 3.136,265 3.021,266 2.92,267 2.96,268 2.842,269 0.148,270 0.218,271 0.134,272 0.105,273 0.153,274 0.401,275 0.103,276 1.519,277 1.778,278 4.234,279 5.624,281 32.423,282 178.427,283 222.078,284 244.078,285 254.078,286 260.078,287 35.487,288 88,289 0.207,290 190.132,291 310.77,292 455.681,293 19.698,294 19.698,295 15.567,296 14.186,297 9.605,298 13.755,299 9.452,300 7.702,301 14.186,302 9.72,303 13.161,304 7.645,305 12.301,306 12.301,307 0.038,308 88.377,309 0.207,310 26.058,311 0.65,312 172,313 5.956,314 28.661,315 13,316 13.553,317 3.635,318 3.695,319 24361,320 11.89,321 13.161,322 232.337,323 24.517,324 2.7,325 2.7,326 1.103,327 -0.149,328 -0.111,329 1.538,330 2.192,331 1.205,332 1.187,333 1.538,334 1,335 110.512,336 1.205,337 4.831,338 4.445,339 7.732,340 7.732,341 8.034,342 2.934,343 8.608,344 8.03,345 4.083,346 4.236,347 4.196,348 4.274,349 4.303,350 4.266,351 4.939,352 5.1,353 4.33,354 4.346,355 4.307,356 5.045,357 5.224,358 4.266,359 4.34,360 4.281,361 5.053,362 5.274,363 4.013,364 4.203,365 4.105,366 4.855,367 5.1,368 3.874,369 3.743,370 0.086,371 8.713,372 15.612,373 4.86,374 1.186,375 16.142,376 8.846,377 60.064,378 12.694,379 1.648,380 10.451,381 42.111,382 13.044,383 1.717,384 25.275,385 11.102,386 13.935,387 1.841,388 30.095,389 12.284,390 15.313,391 1.756,392 34.531,393 13.096,394 16.671,395 1.353,396 30.991,397 11.377,398 14.594,399 0.254,400 0.615,401 0.765,402 0.841,403 0.876,404 0.896,405 0.858,406 -2.62,407 -2.64,408 -2.57,413 3,417 8,418 6,421 4,423 1,432 13,435 4,437 1,438 5,439 14,442 6,445 2,446 1,447 6,449 13,452 5,454 1,456 5,458 10,461 4,463 2,464 1,465 7,466 11,469 1,470 5,473 1,474 13,476 10,480 3,483 1,484 9,487 8,490 1,492 1,493 5,495 8,500 1,501 1,502 4,504 4,507 4.047,508 1.868,509 0.958,510 0.5,511 0.292,512 0.167,514 1,515 87.03,517 263.026,520 205.027,521 1.075,524 1,525 0.83,526 1,527 0.6,528 0.5,529 1,530 1,531 0.85,532 5.035,533 3.749,534 7.424,535 4.558,536 3.576,537 5.219,538 1.081,539 13.624,540 3.515,541 4.615,542 3.414,543 6.904,544 4.124,545 3.145,546 4.631,547 0.473,548 11.608,549 3.079,550 4.222,551 3.096,552 6.455,553 3.834,554 2.85,555 3.83,557 9.937,558 2.799,559 2.75,560 5.992,561 3.493,563 8.255,564 5.842,565 3.071,567 3.411,568 5.37,569 2.709,571 6.374,572 3.221,573 4.967,574 2.827,575 1.854,576 2.436,577 5.473,578 1.797,579 3.094,580 4.804,581 2.217,582 4.861,583 2.916,584 4.612,585 2.096,586 4.127,587 2.867,588 2.38,589 1.381,590 2,591 1.379,592 2.365,593 1.983,594 1.025,595 5.319} {0 CHEMBL292746,1 -0.17,2 75.81,3 41.25,4 0.608,5 7.983,6 3.688,7 1.13,8 2.042,9 0.942,10 0.087,11 0.074,12 4.037,13 5.543,14 5.947,15 6.05,16 5.963,17 0.629,18 0.103,19 0.147,20 1.378,21 0.185,22 21.985,23 0.257,24 39.498,25 0.278,26 56.239,27 0.249,28 22.398,29 59,30 2.466,31 1.48,32 2.413,33 1.421,34 1.405,35 3.81,36 3.051,37 0.638,38 26.767,39 1.104,40 1.296,41 0.321,42 1.107,43 1.612,44 4.703,45 61.333,46 1.48,47 1.421,48 4.1,49 37.211,50 417.691,51 175.43,52 418.123,53 596.38,54 394,55 460.51,56 1.166,57 1.166,58 3.604,59 0.67,60 0.058,61 0.816,62 1.111,63 0.001,64 2.688,65 470.309,66 709.44,67 448,68 2,69 3.633,70 3.638,71 3.499,72 1.68,73 0.305,74 5.755,75 2.364,76 2.203,77 1.473,78 64.173,80 2.364,81 2.203,83 64.173,84 3.458,85 3.744,86 3.782,87 2.219,88 1.807,89 0.807,90 1.757,91 107.578,92 0.727,93 3.931,94 4.035,95 3.612,96 3.591,97 5.075,98 3.58,99 4.468,100 4.602,101 4.021,102 4.715,103 4.887,104 4.146,105 4.778,106 4.932,107 3.348,108 5.693,109 3.465,110 6.247,111 19.646,112 8.61,113 0.152,114 19.613,115 60.285,116 50,117 3.378,118 52.3,120 1016,121 19.767,122 19.767,123 19.767,124 19.767,125 19.767,126 16.833,127 12.986,128 11.589,129 19.959,130 16.323,131 16.323,132 16.323,133 16.323,134 16.323,135 11.562,136 5.463,137 16.643,138 4.106,139 1,140 512,141 3,142 105.259,143 224,144 3.852,145 3.348,146 2.324,147 2.675,148 3.185,149 2.158,150 2.377,151 2.917,152 1.937,153 1.894,154 2.049,155 1.995,156 1.456,157 1.621,158 1.573,159 2.939,160 1.395,161 2.898,162 1.284,163 2.18,164 1.171,165 0.827,166 1.068,167 1.861,168 0.982,169 1.413,170 0.622,171 0.432,172 1.803,173 0.607,174 1.173,175 0.216,176 0.317,177 0.39,178 0.206,179 13.433,180 0.48,181 18.75,182 5.809,183 1.077,184 3,185 2.889,186 0.206,187 0.069,188 8490,189 1.724,190 4.914,191 5.141,192 4.776,193 1165.29,194 8.381,195 14114.1,196 1,197 240.215,198 4.756,199 0.091,200 133.517,201 21.092,202 1.001,203 0.728,204 3.526,205 3.932,206 364.43,207 3.526,208 5.118,209 44,210 33,211 49,212 23,214 1,215 3,216 5,217 28,219 13,220 6.028,221 5.513,222 3.152,223 3.892,224 10.362,225 7.69,226 20.018,227 17.816,228 2.19,229 189.94,230 3.775,231 295.564,232 134.606,233 15.741,234 5.607,235 1.954,236 8.451,237 386.797,238 48,239 44.036,240 48.694,241 4.615,242 4.577,243 2.939,244 2.898,245 0.827,246 0.216,247 0.39,248 1.937,249 7795,250 12650,251 22.887,252 32.046,253 52.552,254 55.67,255 53.857,256 51.439,257 51.505,258 50.519,259 5.086,260 3.598,261 3.656,262 3.455,263 3.458,264 3.14,265 3.001,266 2.934,267 2.96,268 2.842,269 0.153,270 0.225,271 0.138,272 0.108,273 0.158,274 0.413,275 0.106,276 1.501,277 1.726,278 4.205,279 5.587,281 30.961,282 158.705,283 196.215,284 216.215,285 226.215,286 232.215,287 33.816,288 84,289 0.209,290 183.079,291 298.91,292 438.472,293 18.828,294 18.828,295 15.043,296 13.792,297 9.323,298 13.462,299 9.155,300 7.481,301 13.792,302 9.407,303 12.554,304 7.257,305 11.821,306 11.821,307 0.038,308 85.083,309 0.209,310 25.318,311 0.657,312 166,313 5.844,314 15.2,315 8,316 13.691,317 3.623,318 3.663,319 22052,320 9.575,321 12.554,322 222.514,323 21.383,324 2.575,325 2.575,326 1.115,327 -0.185,328 -0.17,329 1.458,330 2.187,331 1.2,332 1.182,333 1.458,334 1,335 25.145,336 1.2,337 4.445,338 4.21,339 7.64,340 7.64,341 8,342 3.963,343 15.705,344 8.282,345 4.048,346 4.194,347 4.151,348 4.226,349 4.266,350 4.227,351 4.854,352 5.017,353 4.249,354 4.307,355 4.256,356 4.935,357 5.131,358 4.141,359 4.273,360 4.198,361 4.878,362 5.12,363 3.834,364 4.095,365 3.975,366 4.569,367 4.834,368 3.686,369 3.541,370 0.021,371 6.904,372 8.704,373 4.114,374 1.081,375 13.267,376 7.689,377 28.238,378 10.802,379 1.481,380 8.714,381 27.499,382 10.523,383 1.594,384 21.509,385 9.726,386 12.136,387 1.722,388 26.1,389 10.734,390 13.33,391 1.592,392 28.596,393 11.361,394 14.797,395 1.145,396 22.824,397 8.682,398 11.307,399 0.243,400 0.601,401 0.743,402 0.819,403 0.857,404 0.88,405 0.855,406 -3.32,407 -3.3,408 -3.16,410 1,413 2,417 8,418 6,421 4,423 2,432 13,435 6,437 1,438 5,439 14,442 6,445 1,447 6,449 13,451 1,452 5,456 5,458 13,461 4,463 2,464 1,465 5,466 15,469 1,470 8,474 6,476 13,480 7,482 1,484 3,487 10,490 5,495 10,498 2,500 1,504 4,507 4.001,508 1.852,509 1,510 0.545,511 0.318,512 0.182,513 1,514 1,515 82.299,517 249.591,520 194.062,521 1.071,523 1,524 1,525 0.83,526 1,527 0.4,528 0.5,529 1,530 1,531 0.82,532 5.034,533 4.038,534 7.423,535 4.557,536 3.574,537 5.218,538 2.308,539 13.619,540 3.514,541 4.614,542 3.748,543 6.902,544 4.121,545 3.141,546 4.631,547 1.081,548 11.598,549 3.078,550 4.221,551 3.407,552 6.453,553 3.831,554 2.847,555 3.83,556 0.473,557 9.926,558 2.797,559 3.092,560 5.992,561 3.493,563 8.254,564 5.827,565 3.067,567 3.492,568 5.333,569 2.688,571 6.087,572 3.34,573 4.874,574 2.682,575 1.699,576 2.427,577 5.009,578 1.663,579 3.151,580 4.614,581 2.108,582 4.127,583 2.921,584 4.033,585 2.041,586 3.14,587 2.868,588 2.38,589 1.381,590 1.996,591 1.378,592 2.447,593 1.969,594 1.012,595 5} {0 CHEMBL301228,1 -0.223,2 75.81,3 38.25,4 0.569,5 7.288,6 3.691,7 1.179,8 2.048,9 1.063,10 0.248,11 0.244,12 4.061,13 5.568,14 6.03,15 6.121,16 6.072,17 0.698,18 0.164,19 0.202,20 1.519,21 0.259,22 21.919,23 0.315,24 36.842,25 0.324,26 55.758,27 0.359,28 17.575,29 58.5,30 2.489,31 1.485,32 2.382,33 1.382,34 1.381,35 3.853,36 3.031,37 0.672,38 27.867,39 1.179,40 1.383,41 0.325,42 1.111,43 1.598,44 4.67,45 56.333,46 1.485,47 1.382,48 3.917,49 33.809,50 385.359,51 177.43,52 382.944,53 562.52,54 364,55 450.369,56 0.57,57 0.57,58 3.63,59 0.67,60 0.061,61 0.869,62 1.14,63 -0.13,64 2.484,65 457.688,66 701.55,67 438,68 2,69 3.634,70 3.639,71 3.46,72 1.616,73 0.319,74 5.75,75 2.373,76 2.212,77 1.366,78 68.088,80 2.373,81 2.212,83 68.088,84 3.608,85 3.747,86 3.785,87 2.195,88 1.801,89 0.803,90 1.476,91 112.208,92 0.727,93 4.017,94 4.131,95 3.623,96 3.646,97 5.049,98 3.618,99 4.581,100 4.745,101 4.062,102 4.81,103 5,104 4.203,105 4.888,106 5.036,107 3.146,108 5.79,109 4.347,110 7.621,111 24.938,112 10.063,113 0.135,114 25.011,115 64.965,116 51,117 3.378,118 49,120 936,121 19.776,122 19.776,123 19.776,124 19.776,125 19.776,126 17.036,127 17.232,128 11.227,129 20.066,130 16.196,131 16.196,132 16.196,133 16.196,134 16.196,135 11.664,136 5.101,137 16.593,138 4.103,139 1,140 459,141 2.915,142 102.872,143 201,144 3.864,145 3.358,146 2.335,147 2.38,148 3.186,149 2.153,150 2.238,151 2.989,152 2.02,153 1.947,154 2.001,155 1.832,156 1.484,157 1.413,158 1.299,159 2.923,160 1.233,161 2.808,162 1.109,163 2.017,164 1.047,165 0.829,166 0.955,167 1.587,168 0.548,169 1.281,170 0.371,171 0.294,172 1.497,173 0.328,174 1.266,175 0.289,176 0.346,177 0.459,178 0.282,179 13.533,180 0.483,181 18.75,182 6.47,183 1.128,184 3,185 3.111,186 0.109,188 8066,189 1.726,190 4.523,191 4.727,192 4.782,193 1113.2,194 8.398,195 13453,196 1,197 275.121,198 4.744,199 0.091,200 132.214,201 18.714,202 0.992,203 0.7,204 3.526,205 3.951,206 367.48,207 3.526,208 5.13,209 49,210 33,211 54,212 24,215 2,216 4,217 28,219 13.333,220 6.083,221 5.391,222 3.25,223 3.85,224 10.398,225 7.512,226 20.466,227 18.223,228 2.012,229 260.567,230 3.67,231 303.026,232 130.606,233 16.2,234 5.617,235 1.862,236 9.622,237 412.098,238 46,239 48.585,240 54.441,241 4.635,242 4.59,243 2.923,244 2.808,245 0.829,246 0.289,247 0.459,248 2.02,249 7425,250 11074,251 22.6,252 34.324,253 51.597,254 53.031,255 55.261,256 51.774,257 51.809,258 50.691,259 4.818,260 3.561,261 3.621,262 3.409,263 3.416,264 3.129,265 3.141,266 3.028,267 2.918,268 2.778,269 0.154,270 0.227,271 0.139,272 0.11,273 0.16,274 0.422,275 0.107,276 1.448,277 1.737,278 4.205,279 5.602,281 32.52,282 162.101,283 201.611,284 221.611,285 231.611,286 239.611,287 33.736,288 81,289 0.221,290 191.731,291 310.49,292 459.585,293 18.991,294 18.991,295 16.043,296 13.758,297 9.922,298 13.427,299 9.666,300 7.956,301 13.758,302 10.007,303 12.474,304 7.506,305 12.149,306 12.149,307 0.039,308 84.652,309 0.21,310 25.019,311 0.713,312 168,313 5.877,314 17.461,315 14,316 15.374,317 3.625,318 3.673,319 17524,320 11.305,321 12.474,322 228.847,323 24.911,324 2.352,325 2.352,326 1.158,327 -0.216,328 -0.209,329 1.39,330 2.086,331 1.108,332 1.081,333 1.39,335 25.145,336 1.108,337 4.224,338 4.161,339 7.874,340 7.874,341 7.179,342 4.888,343 23.889,344 7.5,345 4.101,346 4.276,347 4.226,348 4.318,349 4.401,350 4.35,351 5.044,352 5.216,353 4.341,354 4.478,355 4.403,356 5.162,357 5.373,358 4.221,359 4.473,360 4.361,361 5.156,362 5.409,363 3.854,364 4.316,365 4.142,366 4.948,367 5.258,368 3.903,369 3.648,370 0.033,371 9.631,372 6.443,373 5.716,374 1.234,375 18.784,376 10.295,377 18.905,378 13.572,379 1.645,380 10.736,381 16.956,382 14.134,383 1.93,384 30.342,385 12.719,386 17.057,387 2.12,388 36.706,389 14.552,390 19.741,391 2.005,392 39.515,393 15.66,394 21.378,395 1.558,396 35.619,397 13.481,398 18.754,399 0.229,400 0.545,401 0.678,402 0.746,403 0.779,404 0.806,405 0.91,406 -4.39,407 -4.32,408 -4.08,409 2,413 3,417 8,418 6,421 4,423 1,432 13,435 9,437 1,438 2,439 14,441 1,442 10,447 2,449 13,452 8,456 2,458 16,460 1,461 8,463 2,465 2,466 19,469 1,470 7,474 4,476 16,480 4,484 4,487 13,490 2,495 12,504 4,507 4.225,508 2.307,509 1.5,510 1.092,511 0.888,512 0.725,514 1,515 80.406,517 243.734,520 189.425,521 0.931,523 1,524 1,525 0.83,526 1,527 0.8,528 0.5,529 1,530 1,531 0.88,532 5.074,533 3.766,534 7.502,535 4.594,536 3.616,537 5.267,538 1.081,539 13.942,540 3.541,541 4.662,542 3.436,543 6.974,544 4.163,545 3.191,546 4.688,547 0.473,548 11.873,549 3.107,550 4.278,551 3.215,552 6.63,553 3.905,554 2.925,555 3.88,557 10.524,558 2.859,559 2.689,560 6.049,561 3.521,563 8.417,564 5.91,565 3.088,567 3.415,568 5.491,569 2.739,571 6.508,572 3.345,573 5.373,574 2.888,575 1.913,576 2.675,577 6.075,578 1.86,579 2.945,580 4.75,581 2.119,582 4.405,583 2.868,584 4.068,585 2.004,586 3.074,587 2.71,588 2.228,589 1.24,590 1.8,591 1.223,592 2.337,593 1.998,594 1.02,595 5} {0 CHEMBL301620,1 -0.278,2 75.81,3 37.25,4 0.588,5 7.322,6 3.688,7 1.245,8 2.041,9 0.868,10 0.05,11 0.028,12 4.009,13 5.49,14 5.901,15 5.955,16 5.824,17 0.612,18 0.159,19 0.106,20 1.271,21 0.247,22 17.762,23 0.233,24 32.214,25 0.336,26 56.119,27 0.234,28 15.793,29 54.5,30 2.472,31 1.469,32 2.382,33 1.382,34 1.381,35 3.719,36 2.854,37 0.748,38 25.267,39 1.084,40 1.39,41 0.337,42 1.107,43 1.607,44 4.385,45 53.333,46 1.469,47 1.382,48 3.814,49 30.145,50 377.359,51 168.764,52 375.838,53 548.24,54 356,55 435.665,56 -0.332,57 -0.332,58 3.605,59 0.683,60 0.063,61 0.929,62 1.197,63 0.083,64 2.438,65 446.925,66 679.71,67 424,68 2,69 3.633,70 3.638,71 3.435,72 1.629,73 0.323,74 5.672,75 2.368,76 2.17,77 1.433,78 60.98,80 2.368,81 2.17,83 60.98,84 3.54,85 3.744,86 3.781,87 2.261,88 1.696,89 0.704,90 1.413,91 102.712,92 0.774,93 3.907,94 4.015,95 3.558,96 3.549,97 4.982,98 3.532,99 4.457,100 4.61,101 3.992,102 4.656,103 4.807,104 4.136,105 4.795,106 4.949,107 2.684,108 5.301,109 3.606,110 6.273,111 18.579,112 8.458,113 0.111,114 21.422,115 45.062,116 49,117 3.308,118 51.2,120 716,121 18.035,122 18.035,123 18.035,124 18.035,125 18.035,126 15.19,127 14.07,128 10.151,129 18.253,130 15.301,131 15.301,132 15.301,133 15.301,134 15.301,135 10.796,136 4.782,137 15.636,138 4.033,139 1,140 429,141 2.55,142 94.048,143 185,144 3.861,145 3.353,146 2.331,147 2.371,148 3.152,149 2.127,150 2.156,151 2.927,152 1.957,153 1.891,154 1.938,155 1.792,156 1.467,157 1.406,158 1.293,159 2.913,160 1.199,161 2.762,162 0.988,163 1.968,164 0.87,165 0.733,166 0.883,167 1.253,168 0.474,169 0.857,170 -0.154,171 -0.114,172 1.148,173 -0.009,174 0.658,175 -0.371,176 -0.526,177 -0.991,178 -0.374,179 12.533,180 0.482,181 17.75,182 5.36,183 1.078,184 3,185 3.111,186 0.047,188 6884,189 1.704,190 4.414,191 4.647,192 4.676,193 948.936,194 8.173,195 10787.9,196 1,197 233.329,198 4.635,199 0.097,200 119.682,201 16.426,202 0.996,203 0.716,204 3.466,205 3.912,206 339.42,207 3.466,208 5.081,209 43,210 31,211 48,212 22,215 2,216 4,217 26,219 12.333,220 5.417,221 5.392,222 2.594,223 3.807,224 9.634,225 7.551,226 18.833,227 16.913,228 2.051,229 213.483,230 3.563,231 274.634,232 116.211,233 14.397,234 4.684,235 1.567,236 9.325,237 359.944,238 44,239 42.818,240 47.611,241 4.595,242 4.553,243 2.913,244 2.762,245 0.733,246 -0.371,247 -0.991,248 1.957,249 6249,250 9558,251 21.213,252 30.801,253 49.641,254 50.833,255 51.893,256 49.453,257 49.458,258 48.408,259 4.823,260 3.52,261 3.575,262 3.359,263 3.375,264 2.985,265 3.061,266 2.935,267 2.803,268 2.635,269 0.163,270 0.241,271 0.148,272 0.116,273 0.17,274 0.446,275 0.114,276 1.341,277 1.669,278 4.143,279 5.557,281 29.467,282 141.329,283 169.82,284 189.82,285 199.82,286 207.82,287 30.549,288 74,289 0.224,290 172.547,291 275.89,292 412.774,293 17.577,294 17.577,295 14.629,296 12.682,297 8.761,298 12.352,299 8.498,300 6.995,301 12.682,302 8.855,303 12.048,304 7.136,305 11.682,306 11.682,307 0.039,308 78.365,309 0.217,310 23.529,311 0.72,312 160,313 5.809,314 14.228,315 10,316 15.374,317 3.605,318 3.618,319 15730,320 10.397,321 12.048,322 218.514,323 20.352,324 2.013,325 2.013,326 1.089,327 -0.162,328 -0.167,329 1.418,330 2.032,331 1.063,332 1.028,333 1.418,334 1,335 25.145,336 1.063,337 4.222,338 4.139,339 7.614,340 7.614,341 7.115,342 4.19,343 17.556,344 7.893,345 4.017,346 4.194,347 4.15,348 4.2,349 4.277,350 4.226,351 4.881,352 5.062,353 4.177,354 4.287,355 4.219,356 4.936,357 5.147,358 3.991,359 4.217,360 4.108,361 4.851,362 5.118,363 3.515,364 3.95,365 3.786,366 4.454,367 4.767,368 3.413,369 3.162,370 0.02,371 7.647,372 5.442,373 4.527,374 1.085,375 15.231,376 8.052,377 12.157,378 10.866,379 1.479,380 9.395,381 15.036,382 11.922,383 1.641,384 24.821,385 10.304,386 13.375,387 1.68,388 28.349,389 11.573,390 15.224,391 1.504,392 30.324,393 11.352,394 14.967,395 0.953,396 22.71,397 8.754,398 12.034,399 0.239,400 0.554,401 0.666,402 0.744,403 0.784,404 0.815,405 0.857,406 -3.96,407 -3.92,408 -3.71,412 2,413 1,417 8,418 6,421 4,423 1,432 13,435 7,437 1,438 2,439 14,441 1,442 10,447 2,449 13,452 8,456 2,458 10,460 1,461 6,463 2,465 2,466 11,469 1,470 7,474 4,476 10,480 3,484 2,487 8,490 1,495 8,504 4,507 4.008,508 2.14,509 1.477,510 1.012,511 0.779,512 0.593,514 1,515 71.889,517 219.784,520 169.804,521 0.92,523 1,524 1,525 0.67,526 1,527 0.6,528 0.5,529 1,530 1,531 0.82,532 5.068,533 3.762,534 7.484,535 4.586,536 3.607,537 5.263,538 1.081,539 13.834,540 3.536,541 4.652,542 3.422,543 6.946,544 4.15,545 3.175,546 4.682,547 0.473,548 11.719,549 3.098,550 4.268,551 3.193,552 6.598,553 3.891,554 2.911,555 3.873,557 10.357,558 2.847,559 2.666,560 6.049,561 3.516,563 8.414,564 5.849,565 3.074,567 3.38,568 5.41,569 2.696,571 6.207,572 3.313,573 5.295,574 2.835,575 1.866,576 2.652,577 5.754,578 1.8,579 2.938,580 4.735,581 2.115,582 4.355,583 2.867,584 4.058,585 2.002,586 3.051,587 2.699,588 2.208,589 1.221,590 1.785,591 1.203,592 2.214,593 1.791,594 0.806,595 4} {0 CHEMBL302449,1 -0.226,2 75.81,3 42,4 0.597,5 8.135,6 3.691,7 1.192,8 2.046,9 0.963,10 0.099,11 0.09,12 4.074,13 5.577,14 6.031,15 6.16,16 6.124,17 0.673,18 0.143,19 0.147,20 1.455,21 0.222,22 17.91,23 0.241,24 35.367,25 0.363,26 68.275,27 0.293,28 21.618,29 61,30 2.517,31 1.523,32 2.414,33 1.426,34 1.406,35 3.863,36 3.219,37 0.71,38 28.067,39 1.076,40 1.376,41 0.333,42 1.109,43 1.607,44 4.838,45 62.833,46 1.523,47 1.426,48 4.113,49 38.95,50 429.004,51 181.791,52 428.455,53 612.48,54 404,55 474.425,56 1.834,57 1.834,58 3.618,59 0.672,60 0.06,61 0.846,62 1.161,63 -0.019,64 2.705,65 485.134,66 732.73,67 461,68 2,69 3.634,70 3.639,71 3.5,72 1.669,73 0.308,74 5.792,75 2.371,76 2.22,77 1.448,78 67.968,80 2.371,81 2.22,83 67.968,84 3.543,85 3.746,86 3.784,87 2.21,88 1.817,89 0.818,90 1.783,91 112.475,92 0.706,93 3.987,94 4.093,95 3.647,96 3.632,97 5.111,98 3.617,99 4.535,100 4.685,101 4.061,102 4.766,103 4.934,104 4.21,105 4.871,106 5.023,107 3.42,108 5.844,109 3.851,110 6.794,111 21.133,112 9.206,113 0.142,114 22.238,115 68.583,116 52,117 3.411,118 51.1,120 1109,121 20.32,122 20.32,123 20.32,124 20.32,125 20.32,126 17.32,127 16.148,128 11.826,129 20.556,130 16.787,131 16.787,132 16.787,133 16.787,134 16.787,135 11.937,136 5.547,137 17.17,138 4.136,139 1,140 527,141 3.082,142 109.019,143 232,144 3.863,145 3.356,146 2.333,147 2.69,148 3.196,149 2.163,150 2.38,151 2.93,152 1.958,153 1.9,154 2.184,155 2.041,156 1.509,157 1.806,158 1.601,159 2.942,160 1.404,161 2.908,162 1.293,163 2.318,164 1.197,165 0.84,166 1.175,167 1.974,168 0.993,169 1.702,170 0.886,171 0.709,172 1.819,173 0.889,174 1.176,175 0.218,176 0.319,177 0.404,178 0.208,179 13.933,180 0.48,181 19.5,182 6.084,183 1.069,184 3,185 3.111,186 0.206,187 0.069,188 9015,189 1.734,190 4.9,191 5.07,192 4.828,193 1246.68,194 8.49,195 15417.9,196 1,197 261.066,198 4.796,199 0.088,200 139.47,201 21.56,202 0.998,203 0.719,204 3.555,205 3.97,206 378.46,207 3.555,208 5.153,209 47,210 34,211 52,212 24,214 1,215 3,216 5,217 29,219 13.833,220 6.25,221 5.507,222 3.362,223 3.912,224 10.736,225 7.667,226 20.799,227 18.432,228 2.167,229 225.254,230 3.784,231 313.097,232 140.881,233 16.649,234 5.857,235 2.007,236 8.77,237 415.62,238 49,239 46.92,240 52.109,241 4.654,242 4.61,243 2.942,244 2.908,245 0.84,246 0.218,247 0.404,248 1.958,249 8336,250 13376,251 23.293,252 33.807,253 54.353,254 57.592,255 56.22,256 53.172,257 53.202,258 52.036,259 5.06,260 3.599,261 3.657,262 3.457,263 3.46,264 3.18,265 3.073,266 2.939,267 3.001,268 2.931,269 0.149,270 0.22,271 0.135,272 0.106,273 0.155,274 0.409,275 0.104,276 1.504,277 1.738,278 4.234,279 5.624,281 32.488,282 166.536,283 208.311,284 230.311,285 238.311,286 246.311,287 35.462,288 87,289 0.212,290 192.671,291 316.21,292 461.877,293 19.698,294 19.698,295 15.99,296 14.22,297 9.704,298 13.85,299 9.474,300 7.767,301 14.22,302 9.801,303 12.995,304 7.637,305 12.335,306 12.335,307 0.039,308 87.862,309 0.207,310 25.968,311 0.671,312 172,313 5.915,314 16.343,315 13,316 16.191,317 3.634,318 3.686,319 22903,320 11.687,321 12.995,322 232.347,323 23.503,324 2.703,325 2.703,326 1.091,327 -0.157,328 -0.157,329 1.446,330 2.204,331 1.217,332 1.199,333 1.446,334 1,335 25.145,336 1.217,337 4.443,338 4.214,339 7.83,340 7.83,341 8,342 4.169,343 17.379,344 8.052,345 4.089,346 4.264,347 4.22,348 4.307,349 4.368,350 4.323,351 4.984,352 5.152,353 4.344,354 4.433,355 4.373,356 5.087,357 5.286,358 4.257,359 4.422,360 4.335,361 5.064,362 5.307,363 3.936,364 4.258,365 4.123,366 4.818,367 5.114,368 3.855,369 3.671,370 0.014,371 7.871,372 8.555,373 4.755,374 1.18,375 15.757,376 8.612,377 24.897,378 11.771,379 1.628,380 9.894,381 23.946,382 12.344,383 1.825,384 25.902,385 11.308,386 14.458,387 1.986,388 31.35,389 13.027,390 16.866,391 1.895,392 34.983,393 13.638,394 17.798,395 1.441,396 31.316,397 11.775,398 16.228,399 0.238,400 0.584,401 0.731,402 0.808,403 0.836,404 0.864,405 0.865,406 -3.53,407 -3.5,408 -3.34,410 1,412 1,413 2,417 8,418 6,421 4,423 2,432 13,435 9,437 1,438 2,439 14,441 1,442 10,447 2,449 13,451 1,452 8,456 2,458 13,460 1,461 7,463 2,465 2,466 15,469 1,470 10,474 4,476 13,479 1,480 7,484 3,487 10,490 5,495 10,498 2,500 1,504 4,507 4.108,508 2.011,509 1.122,510 0.654,511 0.484,512 0.314,514 1,515 86.04,517 259.964,520 202.603,521 1.034,523 1,524 1,525 0.83,526 1,527 0.6,528 0.5,529 1,530 1,531 0.85,532 5.071,533 4.038,534 7.493,535 4.591,536 3.612,537 5.265,538 2.308,539 13.891,540 3.539,541 4.658,542 3.764,543 6.964,544 4.158,545 3.185,546 4.686,547 1.081,548 11.818,549 3.104,550 4.273,551 3.431,552 6.609,553 3.897,554 2.917,555 3.876,556 0.473,557 10.419,558 2.852,559 3.201,560 6.049,561 3.518,563 8.416,564 5.897,565 3.087,567 3.492,568 5.43,569 2.712,571 6.291,572 3.38,573 5.352,574 2.907,575 1.932,576 2.676,577 6.012,578 1.872,579 3.33,580 4.744,581 2.124,582 4.376,583 2.942,584 4.074,585 2.041,586 3.167,587 2.868,588 2.381,589 1.382,590 1.996,591 1.38,592 2.469,593 2.03,594 1.061,595 4} {0 CHEMBL303990,1 -0.25,2 83.925,3 39.25,4 0.643,5 7.86,6 3.691,7 1.207,8 2.046,9 1.177,10 0.107,11 0.158,12 4.132,13 5.851,14 6.177,15 6.325,16 6.307,17 0.815,18 0.484,19 0.477,20 1.702,21 0.4,22 34.38,23 0.643,24 58.16,25 0.735,26 108.615,27 0.969,28 35.064,29 63.5,30 2.706,31 1.79,32 2.464,33 1.466,34 1.449,35 4.058,36 3.333,37 0.855,38 29.595,39 1.051,40 1.432,41 0.361,42 1.124,43 1.594,44 5.088,45 70.167,46 1.79,47 1.466,48 4.211,49 47.471,50 563.581,51 191.436,52 494.549,53 682.76,54 466,55 503.017,56 1.846,57 1.846,58 3.63,59 0.681,60 0.059,61 0.744,62 1.09,63 -0.178,64 2.694,65 502.241,66 768.75,67 477,68 2,69 3.634,70 3.639,71 3.495,72 3.813,73 0.311,74 5.875,75 2.382,76 2.31,77 1.353,78 73.8,79 1,80 2.382,81 2.31,82 -2.48,83 73.8,84 3.618,85 3.746,86 3.784,87 2.189,88 1.786,89 0.784,90 1.776,91 107.272,92 0.706,93 3.983,94 4.086,95 3.671,96 3.595,97 5.115,98 3.597,99 4.555,100 4.702,101 4.051,102 4.763,103 4.926,104 4.23,105 4.859,106 5.003,107 3.499,108 6.098,109 4.047,110 7.108,111 20.561,112 9.423,113 0.259,114 20.054,115 143.071,116 53,117 3.411,118 50,120 1086,121 19.897,122 19.897,123 19.897,124 19.897,125 19.897,126 17.104,127 16.238,128 11.352,129 20.298,130 16.821,131 16.821,132 16.821,133 16.821,134 16.821,135 12.335,136 5.384,137 17.478,138 4.133,139 1,140 487,141 3.24,142 108.474,143 215,144 3.863,145 3.36,146 2.334,147 2.662,148 3.249,149 2.18,150 2.371,151 3.003,152 2.06,153 1.931,154 2.16,155 1.959,156 1.601,157 1.795,158 1.407,159 3.053,160 1.293,161 2.913,162 1.207,163 2.204,164 1.018,165 0.816,166 1.09,167 1.968,168 0.911,169 1.696,170 0.883,171 0.704,172 1.291,173 0.51,174 0.91,175 -0.043,176 -0.055,177 -0.126,178 -0.041,179 13.605,180 0.469,181 19.75,182 6.216,183 1.077,184 4,185 3.111,186 0.226,187 0.049,188 8887,189 1.734,190 4.855,191 5.029,192 4.83,193 1224.32,194 8.496,195 15207,196 1,197 254.084,198 4.785,199 0.118,200 139.1,201 20.74,202 1.016,203 0.705,204 3.555,205 3.989,206 389.43,207 3.555,208 5.165,209 46,210 34,211 51,212 23,215 4,216 6,217 29,219 14.167,220 6.083,221 5.392,222 3.401,223 3.871,224 10.899,225 7.92,226 20.515,227 18.31,228 2.42,229 213.483,230 3.744,231 315.397,232 138.881,233 16.992,234 5.804,235 2.086,236 6.959,237 391.688,238 47,239 46.727,240 51.705,241 4.673,242 4.61,243 3.053,244 2.913,245 0.816,246 -0.043,247 -0.126,248 2.06,249 8222,250 14146,251 23.005,252 32.438,253 54.146,254 55.53,255 56.615,256 53.903,257 53.803,258 51.937,259 7.429,260 3.573,261 3.629,262 3.391,263 3.409,264 3.156,265 3.071,266 2.936,267 2.94,268 2.867,269 0.149,270 0.22,271 0.135,272 0.106,273 0.155,274 0.409,275 0.104,276 1.405,277 1.711,278 4.234,279 5.638,281 31.76,282 162.084,283 201.329,284 223.329,285 231.329,286 239.329,287 35.436,288 86,289 0.215,290 184.535,291 305.33,292 442.027,293 19.861,294 18.284,295 15.669,296 14.075,297 9.42,298 13.523,299 9.245,300 7.524,301 13.22,302 9.568,303 12.261,304 7.578,305 12.188,306 11.916,307 0.038,308 88.375,309 0.208,310 25.871,311 0.685,312 174,313 5.958,314 69.22,315 19,316 16.916,317 3.642,318 3.728,319 25953,320 13.392,321 13.482,322 238.864,323 24.546,324 2.766,325 2.766,326 1.126,327 -0.198,328 -0.164,329 1.604,330 2.206,331 1.22,332 1.2,333 1.604,335 55.065,336 1.22,337 4.819,338 4.443,339 7.892,340 7.892,341 7.414,342 4.703,343 22.119,344 8.466,345 4.056,346 4.233,347 4.204,348 4.342,349 4.338,350 4.311,351 4.994,352 5.158,353 4.419,354 4.381,355 4.355,356 5.095,357 5.289,358 4.342,359 4.345,360 4.296,361 5.068,362 5.302,363 4.059,364 4.135,365 4.063,366 4.821,367 5.111,368 3.653,369 3.541,370 0.072,371 7.013,372 13.088,373 4.55,374 1.547,375 15.718,376 8.006,377 49.251,378 11.117,379 1.835,380 10.178,381 33.847,382 11.912,383 2.176,384 24.681,385 11.68,386 13.644,387 2.395,388 31.075,389 13.257,390 15.683,391 2.271,392 35.866,393 13.74,394 15.932,395 1.827,396 34.899,397 11.668,398 13.723,399 0.267,400 0.587,401 0.729,402 0.809,403 0.838,404 0.867,405 0.844,406 -4.39,407 -4.32,408 -4.08,412 1,413 2,414 1,417 8,418 6,421 4,423 1,432 13,435 7,437 1,438 2,439 14,441 1,442 10,447 2,449 13,452 8,456 2,458 10,460 1,461 6,463 2,465 2,466 11,469 1,470 7,474 4,476 10,480 3,484 2,487 8,490 1,495 8,504 4,507 3.919,508 2,509 1.147,510 0.669,511 0.495,512 0.321,514 1,515 85.609,517 258.629,520 201.546,521 1.049,524 1,525 0.83,526 1,527 0.6,528 0.5,529 1,530 1,531 0.85,532 5.072,533 3.766,534 7.494,535 4.591,536 3.613,537 5.265,538 1.51,539 13.894,540 3.539,541 4.659,542 3.451,543 6.965,544 4.161,545 3.188,546 4.686,547 1.081,548 11.826,549 3.105,550 4.274,551 3.256,552 6.61,553 3.899,554 2.92,555 3.876,556 0.473,557 10.426,558 2.853,559 3.142,560 6.049,561 3.519,563 8.416,564 5.907,565 3.091,567 3.389,568 5.442,569 2.724,571 6.388,572 3.379,573 5.364,574 2.926,575 1.957,576 2.68,577 6.089,578 1.885,579 3.058,580 4.761,581 2.144,582 4.77,583 2.924,584 4.572,585 2.07,586 4.333,587 2.867,588 2.382,589 1.382,590 1.996,591 1.381,592 2.433,593 2.029,594 1.063,595 5.62} {0 CHEMBL312846,1 -0.103,2 91.094,3 55.25,4 0.744,5 11.018,6 3.886,7 1.074,8 2.003,9 0.996,10 -0.041,11 -0.044,12 4.601,13 6.573,14 6.78,15 6.949,16 7.012,17 1.126,18 1.48,19 2.31,20 2.093,21 2.231,22 389.568,23 2.387,24 432.496,25 2.895,26 509.401,27 2.4,28 120.411,29 101.5,30 3.032,31 2.158,32 2.817,33 1.879,34 1.796,35 4.879,36 3.697,37 1.673,38 49.076,39 0.854,40 1.777,41 0.567,42 1.137,43 1.397,44 6.584,45 138.833,46 2.158,47 1.879,48 7.426,49 200.744,50 1054.87,51 320.417,52 935.183,53 1192.95,54 850,55 791.469,56 2.809,57 2.809,58 4.51,59 0.634,60 0.103,61 1.009,62 1.063,63 -0.047,64 3.189,65 809.704,66 1210.06,67 755,68 9,69 3.849,70 3.826,71 3.804,72 7.016,73 0.261,74 6.895,75 2.9,76 2.741,77 1.285,78 126.532,79 2,80 2.9,81 2.741,82 -1.391,83 126.532,84 4.129,85 3.928,86 3.923,87 1.948,88 2.33,89 1.314,90 2.326,91 143.932,92 0.391,93 4.333,94 4.397,95 4.146,96 3.844,97 5.652,98 3.872,99 4.863,100 4.951,101 4.26,102 5.183,103 5.323,104 4.649,105 5.2,106 5.35,107 4.426,108 6.715,109 6.671,110 11.382,111 31.692,112 13.622,113 2.263,114 37.601,115 414.824,116 69,117 3.788,118 40.9,119 2,120 3834,121 27.302,122 27.302,123 27.302,124 27.302,125 27.302,126 24.379,127 27.661,128 15.367,129 28.018,130 22.594,131 22.594,132 22.594,133 22.594,134 22.594,135 17.973,136 7.22,137 23.886,138 4.466,140 1476,141 5.431,142 476.759,143 703,144 4.198,145 3.88,146 2.839,147 3.044,148 3.724,149 2.672,150 2.948,151 3.525,152 2.533,153 2.498,154 2.841,155 2.655,156 1.873,157 2.637,158 2.232,159 5.225,160 2.136,161 5.008,162 1.913,163 2.769,164 1.816,165 1.342,166 1.801,167 2.564,168 1.728,169 2.135,170 1.503,171 1.124,172 2.5,173 1.344,174 2.03,175 1.019,176 1.5,177 2.464,178 1.023,179 19.324,180 0.449,181 27.25,182 9.068,183 0.967,184 12,185 7.111,186 0.867,187 0.401,188 31245,189 1.816,190 5.362,191 5.495,192 5.396,193 3750.14,194 9.543,195 69177,197 398.93,198 5.3,199 0.261,200 249.397,201 57.988,202 1.056,203 0.669,204 3.85,205 4.248,206 624.59,207 3.85,208 5.442,209 66,210 46,211 69,212 27,213 5,214 5,215 15,216 16,217 43,218 1,219 24.667,220 9.104,221 3.347,222 9.276,223 4.111,224 15.129,225 8.729,226 28.162,227 23.655,228 3.229,229 501.59,230 4.874,231 440.931,232 216.574,233 32.103,234 12.424,235 7.053,237 718.236,238 60,239 69.694,240 75.012,241 4.934,242 4.837,243 5.225,244 5.008,245 1.342,246 1.019,247 2.464,248 2.533,249 30403,250 62944,251 28.55,252 44.153,253 71.016,254 73.251,255 74.332,256 70.563,257 70.22,258 66.768,259 7.999,260 3.844,261 3.872,262 3.742,263 3.721,264 3.332,265 3.319,266 3.253,267 3.074,268 3.093,269 0.109,270 0.176,271 0.098,272 0.08,273 0.102,274 0.314,275 0.071,276 1.667,277 1.803,278 4.533,279 5.911,280 5.462,281 44.849,282 267.607,283 318.626,284 353.91,285 362.665,286 368.175,287 82.348,288 248,289 0.163,290 273.338,291 508.46,292 658.704,293 31.69,294 29.44,295 22.569,296 20.085,297 12.274,298 18.26,299 12.052,300 9.854,301 19.762,302 13.897,303 19.912,304 11.145,305 15.952,306 14.461,307 0.047,308 137.426,309 0.187,310 38.25,311 0.433,312 230,313 6.768,314 267.147,315 148,316 30.094,317 3.991,318 4.844,319 131699,320 31.59,321 20.103,322 356.555,323 39.61,324 4.413,325 4.413,326 0.994,327 -0.018,328 -0.022,329 1.917,330 2.706,331 1.777,332 1.571,333 1.917,335 346.361,336 1.777,337 7.435,338 7.428,339 8.55,340 8.55,341 16.349,342 5.371,343 28.849,344 9.463,345 4.225,346 4.34,347 4.371,348 4.603,349 4.315,350 4.346,351 5.175,352 5.287,353 4.669,354 4.336,355 4.383,356 5.222,357 5.339,358 4.688,359 4.377,360 4.418,361 5.292,362 5.44,363 4.641,364 4.36,365 4.367,366 5.21,367 5.407,368 4.209,369 4.207,370 0.576,371 10.761,372 112.567,373 5.611,374 2.221,375 21.537,376 10.307,377 389.754,378 14.31,379 1.956,380 14.087,381 354.834,382 14.155,383 2.007,384 33.711,385 13.914,386 12.35,387 2.301,388 33.752,389 15.092,390 14.069,391 2.339,392 39.581,393 15.739,394 15.202,395 2.03,396 48.054,397 15.647,398 17.536,399 0.301,400 0.636,401 0.757,402 0.841,403 0.862,404 0.875,405 0.906,406 -1.98,407 -2.03,408 -2.03,410 3,416 1,417 9,418 4,419 5,422 1,423 2,432 10,434 2,435 6,437 3,438 12,439 12,442 8,445 1,447 10,449 4,452 12,454 4,455 2,456 11,458 6,460 1,461 11,463 5,465 1,466 10,469 2,470 6,472 3,473 5,474 10,476 14,479 3,480 6,484 6,487 10,490 8,491 4,492 2,493 6,495 7,498 9,500 5,502 2,504 7,507 4.127,508 1.99,509 1.217,510 0.682,511 0.549,512 0.466,515 143.03,521 2.62,524 0.25,525 0.5,526 0.33,527 0.1,529 0.33,530 0.5,531 0.29,532 5.003,533 5.419,534 8.105,535 4.524,536 3.693,537 4.703,538 5.465,539 14.448,540 3.266,541 4.605,542 3.728,543 6.952,544 4.246,545 3.256,546 4.291,547 1.674,548 11.627,549 3.081,550 4.312,551 3.668,552 6.434,553 3.958,554 2.989,555 3.972,556 1.058,557 9.822,558 2.892,559 3.572,560 6.25,561 3.759,563 9.399,564 6.02,565 3.333,567 3.793,568 5.9,569 3.048,571 8.152,572 3.608,573 5.424,574 3.228,575 2.26,576 2.79,577 6.779,578 2.175,579 3.406,580 5.023,581 2.562,582 6.022,583 3.24,584 4.897,585 2.481,586 5.29,587 3.232,588 2.816,589 1.825,590 2.435,591 1.749,592 2.861,593 2.504,594 1.548,595 6.456} {0 CHEMBL313550,1 -0.081,2 74.868,3 44,4 0.628,5 8.391,6 3.768,7 1.107,8 2.011,9 1.105,10 0.009,11 -0.063,12 4.297,13 6.132,14 6.808,15 6.55,16 6.755,17 0.964,18 0.568,19 0.941,20 2.13,21 2.046,22 337.796,23 1.176,24 204.989,25 1.643,26 288.059,27 1.218,28 83.727,29 88,30 2.816,31 1.879,32 2.671,33 1.697,34 1.652,35 4.312,36 3.466,37 1.107,38 44.6,39 0.822,40 1.522,41 0.457,42 1.128,43 1.253,44 6.808,45 106.5,46 1.879,47 1.697,48 6.446,49 159.644,50 689.942,51 227.031,52 646.51,53 837.88,54 594,55 578.129,56 2.316,57 2.316,58 3.896,59 0.628,60 0.087,61 1.234,62 1.122,63 -0.099,64 2.699,65 576.003,66 843.25,67 542,68 6,69 3.747,70 3.744,71 3.706,72 2.767,73 0.267,74 6.444,75 2.738,76 2.545,77 1.128,78 111.497,79 4,80 2.738,81 2.545,82 -3.104,83 111.497,84 3.71,85 3.858,86 3.889,87 1.806,88 2.225,89 1.211,90 1.683,91 137.684,92 0.286,93 4.364,94 4.461,95 3.908,96 3.853,97 5.558,98 3.854,99 4.914,100 5.057,101 4.25,102 5.314,103 5.511,104 4.475,105 5.426,106 5.625,107 4.193,108 6.417,109 6.931,110 11.775,111 45.408,112 16.316,113 1.589,114 53.866,115 182.557,116 59,117 3.693,118 39.4,119 2,120 3031,121 25.758,122 25.758,123 25.758,124 25.758,125 25.758,126 23.72,127 29.563,128 15.075,129 26.033,130 20.663,131 20.663,132 20.663,133 20.663,134 20.663,135 17.44,136 7.107,137 21.103,138 4.381,140 1220,141 4.359,142 408.755,143 575,144 3.952,145 3.72,146 2.667,147 2.968,148 3.543,149 2.528,150 2.874,151 3.228,152 2.261,153 2.175,154 2.637,155 2.334,156 1.749,157 2.232,158 1.984,159 3.809,160 1.906,161 3.457,162 1.792,163 2.5,164 1.751,165 1.228,166 1.5,167 2.481,168 1.392,169 2.005,170 1.436,171 1,172 2.193,173 1.353,174 2,175 1,176 1.096,177 2.275,178 0.994,179 17.8,180 0.456,181 24.5,182 10.26,183 0.864,184 8,185 5.111,186 0.595,187 0.438,188 24103,189 1.794,190 5.491,191 5.615,192 5.257,193 2974.19,194 9.27,195 50745.9,197 436.632,198 5.195,199 0.19,200 219.091,201 47.557,202 1.02,203 0.641,204 3.761,205 4.094,206 540.62,207 3.761,208 5.313,209 71,210 42,211 74,212 28,213 8,214 8,215 11,216 11,217 39,218 1,219 21.167,220 8.583,221 2.066,222 9.486,223 3.97,224 14.812,225 8.231,226 26.929,227 22.769,228 2.731,229 588.362,230 4.686,231 382.578,232 196.131,233 28.867,234 12.815,235 6.904,237 728.155,238 52,239 72.403,240 80.109,241 4.779,242 4.741,243 3.809,244 3.457,245 1.228,246 1,247 2.275,248 2.261,249 23226,250 40877,251 27.164,252 45.523,253 63.332,254 66.552,255 65.932,256 62.703,257 62.572,258 61.284,259 7.428,260 3.811,261 3.854,262 3.674,263 3.673,264 3.32,265 3.361,266 3.258,267 3.23,268 3.106,269 0.108,270 0.164,271 0.101,272 0.077,273 0.1,274 0.271,275 0.077,276 1.655,277 1.87,278 4.443,279 5.771,280 5.683,281 44.378,282 264.154,283 343.348,284 389.877,285 398.632,286 402.632,287 70.458,288 203,289 0.167,290 270.063,291 496.43,292 650.714,293 28.104,294 28.104,295 21.26,296 18.651,297 12.811,298 17.853,299 12.659,300 10.382,301 18.651,302 13,303 17.083,304 10.006,305 14.012,306 14.012,307 0.054,308 118.248,309 0.192,310 35.29,311 0.449,312 202,313 6.741,314 89.37,315 66,316 32.82,317 3.779,318 4.034,319 74081,320 24.119,321 17.083,322 260.348,323 41.11,324 3.107,325 3.107,326 0.811,327 0.135,328 0.069,329 1.57,330 2.546,331 1.589,332 1.501,333 1.57,335 282.313,336 1.589,337 6.49,338 6.47,339 8.161,340 8.161,341 14.744,342 2.887,343 8.333,344 7.614,345 4.28,346 4.485,347 4.443,348 4.498,349 4.44,350 4.415,351 5.34,352 5.521,353 4.457,354 4.366,355 4.354,356 5.24,357 5.404,358 4.405,359 4.393,360 4.366,361 5.312,362 5.494,363 4.404,364 4.405,365 4.356,366 5.275,367 5.494,368 4.311,369 4.235,370 0.241,371 14.44,372 42.413,373 8.224,374 1.59,375 26.917,376 15.027,377 147.26,378 21.626,379 2.171,380 16.384,381 260.436,382 21.725,383 1.941,384 50.305,385 14.786,386 18.906,387 1.898,388 42.151,389 14.847,390 18.571,391 2.005,392 46.704,393 15.477,394 20.301,395 1.885,396 46.795,397 14.975,398 20.197,399 0.246,400 0.582,401 0.757,402 0.859,403 0.878,404 0.887,405 0.929,406 -2.88,407 -2.89,408 -2.79,410 6,411 2,413 2,417 6,418 3,419 3,422 1,423 3,429 1,431 1,432 13,433 1,434 1,435 7,437 2,438 9,439 14,440 2,442 11,445 1,446 1,447 10,449 8,450 2,452 9,453 1,454 3,455 1,456 10,458 5,459 2,460 2,461 9,463 7,465 8,466 10,470 3,472 2,473 1,474 9,475 2,476 11,477 2,479 3,480 8,482 2,483 2,484 10,487 10,488 1,490 9,492 2,493 4,495 8,498 7,499 2,500 1,501 3,502 2,504 7,507 4.579,508 2.429,509 1.314,510 0.659,511 0.535,512 0.479,516 166.443,521 2.301,524 0.25,525 0.5,526 0.5,527 0.7,528 1,529 0.33,530 0.5,531 0.54,532 4.542,533 3.876,534 6.888,535 4.238,536 3.237,537 4.206,538 2.341,539 11.389,540 3.24,541 4.2,542 3.704,543 6.407,544 3.95,545 2.974,546 3.759,547 1.674,548 9.73,549 2.907,550 4.145,551 3.624,552 6.242,553 3.884,554 2.896,555 3.445,556 1.277,557 9.371,558 2.858,559 3.572,560 6.024,561 3.15,562 1.058,563 8.562,564 5.901,565 3.043,566 0.4,567 3.603,568 5.32,569 2.769,571 6.073,572 3.402,573 5.023,574 3.077,575 2.073,576 2.543,577 6.003,578 2.058,579 3.232,580 4.879,581 2.481,582 5.225,583 2.922,584 4.586,585 1.967,586 4.731,587 2.832,588 2.615,589 1.639,590 1.846,591 1.596,592 2.566,593 2.247,594 1.239,595 5.174} {0 CHEMBL313814,1 -0.087,2 103.297,3 49,4 0.648,5 9.984,6 3.831,7 1.098,8 2.009,9 1.095,10 -0.039,11 -0.098,12 4.284,13 6.13,14 6.725,15 6.6,16 6.709,17 0.898,18 0.583,19 0.879,20 1.921,21 1.893,22 284.208,23 1.243,24 205.566,25 1.613,26 265.129,27 1.201,28 79.399,29 88,30 2.816,31 1.879,32 2.642,33 1.69,34 1.609,35 4.27,36 3.414,37 1.124,38 43.4,39 0.799,40 1.522,41 0.468,42 1.124,43 1.385,44 6.635,45 107.667,46 1.879,47 1.69,48 6.446,49 146.73,50 704.356,51 227.031,52 665.826,53 868.83,54 612,55 606.523,56 2.966,57 2.966,58 3.929,59 0.628,60 0.09,61 0.984,62 1.115,63 -0.098,64 2.794,65 607.926,66 887.05,67 571,68 9,69 3.789,70 3.796,71 3.708,72 2.954,73 0.264,74 6.385,75 2.735,76 2.508,77 1.256,78 106.687,79 2,80 2.735,81 2.508,82 -1.286,83 106.687,84 3.763,85 3.873,86 3.888,87 1.888,88 2.246,89 1.235,90 1.819,91 138.029,92 0.429,93 4.319,94 4.407,95 3.902,96 3.815,97 5.584,98 3.83,99 4.814,100 4.937,101 4.205,102 5.175,103 5.343,104 4.446,105 5.318,106 5.503,107 4.18,108 6.377,109 6.324,110 10.36,111 36.362,112 14.273,113 1.413,114 45.926,115 174.217,116 59,117 3.693,118 41.8,119 2,120 3057,121 25.706,122 25.706,123 25.706,124 25.706,125 25.706,126 22.969,127 29.177,128 15.007,129 26.038,130 20.667,131 20.667,132 20.667,133 20.667,134 20.667,135 16.516,136 7.092,137 21.233,138 4.382,140 1224,141 4.183,142 406.695,143 577,144 3.968,145 3.714,146 2.652,147 2.956,148 3.499,149 2.473,150 2.906,151 3.23,152 2.26,153 2.178,154 2.637,155 2.232,156 1.749,157 2.04,158 1.967,159 3.876,160 1.906,161 3.509,162 1.846,163 2.574,164 1.756,165 1.239,166 1.551,167 2.5,168 1.59,169 2.199,170 1.5,171 1.181,172 2.49,173 1.104,174 2,175 1,176 1.45,177 2.275,178 1,179 17.8,180 0.456,181 24.5,182 8.65,183 0.809,184 8.5,185 5.333,186 0.62,187 0.378,188 24331,189 1.794,190 5.435,191 5.607,192 5.257,193 2983.07,194 9.269,195 51223.2,197 406.428,198 5.195,199 0.202,200 219.467,201 48.343,202 1.024,203 0.657,204 3.761,205 4.094,206 536.58,207 3.761,208 5.313,209 67,210 42,211 70,212 28,213 4,214 5,215 11,216 11,217 39,218 1,219 21.167,220 8.556,221 3.15,222 9.089,223 4.007,224 14.674,225 8.261,226 26.448,227 21.846,228 2.761,229 547.045,230 4.707,231 380.435,232 196.131,233 28.386,234 12.488,235 6.879,237 708.901,238 54,239 68.636,240 75.279,241 4.779,242 4.727,243 3.876,244 3.509,245 1.239,246 1,247 2.275,248 2.26,249 23443,250 42766,251 27.164,252 44,253 63.265,254 65.954,255 65.673,256 62.608,257 62.459,258 60.692,259 7.428,260 3.812,261 3.852,262 3.673,263 3.674,264 3.319,265 3.29,266 3.246,267 3.187,268 3.015,269 0.107,270 0.158,271 0.098,272 0.075,273 0.099,274 0.253,275 0.074,276 1.655,277 1.867,278 4.443,279 5.771,280 5.69,281 43.324,282 255.621,283 322.024,284 364.163,285 375.673,286 378.428,287 70.467,288 205,289 0.165,290 264.208,291 480.25,292 636.429,293 28.104,294 28.104,295 20.755,296 18.634,297 12.054,298 17.832,299 11.888,300 9.769,301 18.634,302 12.243,303 17.17,304 9.195,305 14.025,306 14.025,307 0.047,308 118.147,309 0.192,310 35.343,311 0.442,312 202,313 6.59,314 76.618,315 66,316 32.906,317 3.764,318 4.114,319 80305,320 24.272,321 17.17,322 259.016,323 36.068,324 3.134,325 3.134,326 0.789,327 0.166,328 0.16,329 1.592,330 2.48,331 1.495,332 1.463,333 1.592,335 299.851,336 1.495,337 6.471,338 6.467,339 8.045,340 8.045,341 14.795,342 3.173,343 10.066,344 8.009,345 4.214,346 4.405,347 4.385,348 4.421,349 4.379,350 4.358,351 5.27,352 5.46,353 4.439,354 4.326,355 4.314,356 5.16,357 5.309,358 4.445,359 4.345,360 4.34,361 5.247,362 5.408,363 4.375,364 4.359,365 4.329,366 5.21,367 5.424,368 4.273,369 4.204,370 0.294,371 12.589,372 46.502,373 6.954,374 1.442,375 22.038,376 12.409,377 117.495,378 17.605,379 2.045,380 15.168,381 203.526,382 18.659,383 1.891,384 46.025,385 14.486,386 18.269,387 1.787,388 36.557,389 13.829,390 16.406,391 1.91,392 41.564,393 14.434,394 17.198,395 1.833,396 42.864,397 14.509,398 18.83,399 0.25,400 0.6,401 0.756,402 0.855,403 0.882,404 0.888,405 0.875,406 -2.22,407 -2.26,408 -2.24,410 3,413 2,417 9,418 5,419 4,423 3,429 1,431 1,432 13,433 1,434 1,435 5,437 2,438 11,439 13,440 2,442 9,445 1,446 1,447 15,449 10,450 2,452 5,454 1,455 1,456 12,457 1,458 7,459 2,460 1,461 7,463 7,464 1,465 6,466 8,470 5,472 2,473 3,474 11,475 2,476 10,477 2,479 1,480 8,482 2,483 2,484 11,487 10,488 1,490 7,492 2,493 4,495 9,498 6,499 2,500 3,501 3,502 3,504 8,507 4.474,508 2.251,509 1.26,510 0.631,511 0.459,512 0.418,516 165.307,521 2.354,524 0.25,525 0.5,526 0.5,527 0.7,528 1,529 0.33,530 0.5,531 0.54,532 4.495,533 3.704,534 6.653,535 4.133,536 3.147,537 4.173,538 1.674,539 10.618,540 3.1,541 4.358,542 3.633,543 6.418,544 3.978,545 2.999,546 4.027,547 1.437,548 9.805,549 2.932,550 4.197,551 3.573,552 6.235,553 3.895,554 2.916,555 3.759,556 1.058,557 9.351,558 2.861,559 3.274,560 6.005,561 3.279,562 0.68,563 8.507,564 5.872,565 3.043,566 0.4,567 3.614,568 5.436,569 2.912,571 6.51,572 3.591,573 5.023,574 3.218,575 2.241,576 2.748,577 6.021,578 2.169,579 3.232,580 4.879,581 2.481,582 5.225,583 2.952,584 4.58,585 2.096,586 4.763,587 2.868,588 2.587,589 1.635,590 1.953,591 1.55,592 2.741,593 2.289,594 1.302,595 6.328} {0 CHEMBL316088,1 -0.121,2 85.286,3 49.5,4 0.648,5 9.968,6 3.821,7 1.138,8 2.002,9 1.088,10 0.024,11 -0.068,12 4.284,13 6.08,14 6.608,15 6.608,16 6.607,17 0.895,18 0.542,19 0.965,20 1.778,21 1.457,22 225.042,23 1.373,24 205.405,25 1.466,26 229.327,27 1.185,28 80.414,29 88,30 2.817,31 1.879,32 2.816,33 1.818,34 1.749,35 4.511,36 3.422,37 1.069,38 43.4,39 1.022,40 1.522,41 0.464,42 1.124,43 1.382,44 6.655,45 106.667,46 1.879,47 1.818,48 6.446,49 147.947,50 710.922,51 227.555,52 667.562,53 877.63,54 616,55 618.243,56 2.407,57 2.407,58 3.872,59 0.628,60 0.087,61 1.186,62 1.135,63 -0.103,64 2.77,65 616.829,66 906.86,67 581,68 9,69 3.776,70 3.783,71 3.727,72 2.595,73 0.261,74 6.399,75 2.742,76 2.534,77 1.269,78 106.687,79 2,80 2.742,81 2.534,82 -1.126,83 106.687,84 3.698,85 3.87,86 3.889,87 1.881,88 2.125,89 1.114,90 1.806,91 138.398,92 0.429,93 4.319,94 4.407,95 3.905,96 3.813,97 5.581,98 3.829,99 4.816,100 4.937,101 4.199,102 5.143,103 5.312,104 4.415,105 5.178,106 5.336,107 4.146,108 6.355,109 6.335,110 10.474,111 36.484,112 13.441,113 1.598,114 39.664,115 175.853,116 59,117 3.693,118 41.8,119 2,120 3088,121 25.922,122 25.922,123 25.922,124 25.922,125 25.922,126 23.3,127 26.294,128 15.222,129 26.311,130 20.627,131 20.627,132 20.627,133 20.627,134 20.627,135 16.561,136 7.122,137 21.292,138 4.38,140 1316,141 4.416,142 428.799,143 621,144 3.993,145 3.725,146 2.673,147 2.949,148 3.526,149 2.5,150 2.749,151 3.228,152 2.26,153 2.175,154 2.637,155 2.444,156 1.794,157 2.232,158 1.913,159 4.422,160 1.816,161 3.461,162 1.729,163 2.5,164 1.713,165 1.131,166 1.5,167 2.432,168 1.343,169 2.03,170 1.396,171 1.023,172 2.25,173 1.253,174 2,175 1,176 1.163,177 2.275,178 1,179 17.8,180 0.456,181 24.5,182 8.721,183 0.996,184 8,185 5.111,186 0.637,187 0.321,188 24705,189 1.792,190 5.357,191 5.536,192 5.254,193 3023.65,194 9.259,195 52210.3,197 406.428,198 5.195,199 0.19,200 220.188,201 50.827,202 1.024,203 0.657,204 3.761,205 4.094,206 536.58,207 3.761,208 5.313,209 67,210 42,211 70,212 28,213 5,214 5,215 11,216 11,217 39,218 2,219 21.167,220 8.667,221 3.13,222 9.089,223 4.007,224 14.692,225 8.235,226 26.442,227 21.758,228 2.735,229 515.361,230 4.737,231 379.525,232 196.131,233 28.386,234 12.488,235 6.514,237 700.872,238 54,239 68.636,240 75.279,241 4.779,242 4.723,243 4.422,244 3.461,245 1.131,246 1,247 2.275,248 2.26,249 23865,250 42910,251 27.164,252 44,253 62.891,254 65.845,255 66.251,256 62.416,257 62.309,258 60.41,259 7.426,260 3.822,261 3.849,262 3.72,263 3.715,264 3.328,265 3.319,266 3.253,267 3.073,268 3.01,269 0.11,270 0.166,271 0.101,272 0.078,273 0.102,274 0.277,275 0.077,276 1.548,277 1.796,278 4.443,279 5.771,280 10.983,281 43.324,282 254.475,283 321.634,284 358.918,285 370.918,286 376.428,287 70.605,288 210,289 0.163,290 264.208,291 480.25,292 636.429,293 28.104,294 28.104,295 20.794,296 18.689,297 12.058,298 17.861,299 11.907,300 9.785,301 18.689,302 12.256,303 16.907,304 9.008,305 14.077,306 14.077,307 0.044,308 118.661,309 0.192,310 35.482,311 0.431,312 202,313 6.683,314 63.212,315 68,316 29.481,317 3.793,318 4.131,319 79251,320 24.201,321 16.907,322 262.702,323 35.055,324 2.821,325 2.821,326 1.012,327 -0.014,328 -0.063,329 1.592,330 2.356,331 1.414,332 1.327,333 1.592,335 268.168,336 1.414,337 6.471,338 6.467,339 8.147,340 8.147,341 15.923,342 3.006,343 9.035,344 8.009,345 4.201,346 4.314,347 4.313,348 4.462,349 4.269,350 4.294,351 5.124,352 5.256,353 4.434,354 4.3,355 4.311,356 5.173,357 5.318,358 4.426,359 4.366,360 4.346,361 5.257,362 5.437,363 4.311,364 4.362,365 4.307,366 5.195,367 5.419,368 4.217,369 4.149,370 0.284,371 12.548,372 45.069,373 6.956,374 1.413,375 22.321,376 12.291,377 120.102,378 16.387,379 1.732,380 13.021,381 220.085,382 15.391,383 1.689,384 35.347,385 12.859,386 14.561,387 1.819,388 36.674,389 14.091,390 16.719,391 1.936,392 42.62,393 15.1,394 18.684,395 1.761,396 43.39,397 14.384,398 18.96,399 0.25,400 0.597,401 0.755,402 0.843,403 0.871,404 0.884,405 0.875,406 -1.92,407 -1.98,408 -1.98,410 3,413 2,417 9,418 4,419 5,422 1,423 2,425 1,426 1,427 1,432 10,434 1,435 8,437 1,438 10,439 12,442 9,444 1,445 2,447 9,449 4,451 1,452 10,454 4,455 1,456 9,458 6,460 1,461 9,463 5,465 3,466 10,468 2,470 4,472 3,473 3,474 9,476 14,478 1,479 3,480 7,481 1,482 1,483 1,484 7,486 1,487 10,489 2,490 4,492 2,493 6,495 7,497 2,498 7,500 3,501 2,502 4,503 2,504 7,506 2,507 4.474,508 2.268,509 1.266,510 0.709,511 0.53,512 0.448,515 128.787,521 2.442,524 0.25,525 0.33,526 0.33,527 0.7,528 1,529 0.33,530 0.5,531 0.49,532 4.613,533 3.732,534 6.952,535 4.256,536 3.263,537 4.3,538 1.674,539 11.632,540 3.24,541 4.321,542 3.673,543 6.431,544 3.96,545 2.992,546 3.984,547 1.058,548 9.816,549 2.897,550 4.198,551 3.572,552 6.25,553 3.885,554 2.906,555 3.759,556 0.86,557 9.398,558 2.848,559 3.072,560 6.019,561 3.335,563 8.548,564 5.899,565 3.048,567 3.608,568 5.074,569 2.79,571 6.023,572 3.322,573 5.023,574 2.951,575 2.032,576 2.562,577 5.774,578 1.859,579 3.24,580 4.879,581 2.481,582 5.225,583 3.232,584 4.844,585 2.435,586 5.01,587 2.861,588 2.504,589 1.549,590 1.933,591 1.47,592 2.599,593 2.326,594 1.341,595 5.409} {0 CHEMBL327994,1 -0.055,2 103.297,3 50.5,4 0.639,5 10.438,6 3.821,7 1.058,8 2.009,9 1.131,10 0.018,11 -0.063,12 4.299,13 6.088,14 6.682,15 6.641,16 6.609,17 0.934,18 0.642,19 0.831,20 1.905,21 1.658,22 222.182,23 1.569,24 196.722,25 1.373,26 193.511,27 1.244,28 75.582,29 90,30 2.838,31 1.879,32 2.816,33 1.843,34 1.749,35 4.553,36 3.414,37 1.031,38 44.7,39 0.921,40 1.513,41 0.452,42 1.124,43 1.369,44 6.674,45 105.167,46 1.879,47 1.843,48 4.898,49 143.097,50 731.528,51 232.36,52 681.537,53 898.41,54 632,55 629.553,56 2.542,57 2.542,58 3.937,59 0.638,60 0.085,61 1.098,62 1.062,63 -0.124,64 2.783,65 632.092,66 925.25,67 591,68 9,69 3.774,70 3.782,71 3.709,72 2.518,73 0.268,74 6.382,75 2.736,76 2.529,77 1.263,78 110.432,79 2,80 2.736,81 2.529,82 -1.291,83 110.432,84 3.735,85 3.866,86 3.885,87 1.862,88 2.244,89 1.233,90 1.82,91 143.341,92 0.419,93 4.357,94 4.447,95 3.937,96 3.839,97 5.586,98 3.854,99 4.87,100 5.005,101 4.217,102 5.171,103 5.331,104 4.497,105 5.318,106 5.486,107 4.218,108 6.44,109 6.647,110 10.626,111 36.532,112 14.019,113 1.623,114 45.442,115 162.36,116 60,117 3.717,118 41.4,119 2,120 3194,121 26.792,122 26.792,123 26.792,124 26.792,125 26.792,126 24.222,127 31.84,128 15.61,129 27.405,130 21.027,131 21.027,132 21.027,133 21.027,134 21.027,135 16.927,136 7.174,137 21.818,138 4.406,140 1255,141 4.301,142 419.047,143 593,144 3.988,145 3.714,146 2.649,147 2.939,148 3.52,149 2.492,150 2.747,151 3.227,152 2.259,153 2.173,154 2.637,155 2.555,156 1.818,157 2.232,158 1.984,159 4.571,160 1.906,161 3.553,162 1.792,163 2.555,164 1.751,165 1.239,166 1.513,167 2.5,168 1.439,169 2.069,170 1.5,171 1.05,172 2.471,173 1.279,174 2,175 1,176 1.406,177 2.275,178 1,179 18.3,180 0.458,181 25.5,182 8.789,183 0.909,184 8,185 5.111,186 0.645,187 0.418,188 25470,189 1.8,190 5.297,191 5.393,192 5.294,193 3137.19,194 9.346,195 54363.4,197 429.05,198 5.234,199 0.186,200 226.139,201 48.843,202 1.022,203 0.654,204 3.784,205 4.111,206 550.61,207 3.784,208 5.333,209 70,210 43,211 73,212 29,213 4,214 4,215 11,216 11,217 40,218 3,219 21.667,220 9,221 3.04,222 9.655,223 4.025,224 15.032,225 8.129,226 27.298,227 22.133,228 2.629,229 530.762,230 4.729,231 397.817,232 194.877,233 29.361,234 13.154,235 6.762,237 723.375,238 55,239 71.52,240 78.694,241 4.796,242 4.732,243 4.571,244 3.553,245 1.239,246 1,247 2.275,248 2.259,249 24605,250 43763,251 27.857,252 45.761,253 63.967,254 67.578,255 67.507,256 63.336,257 63.372,258 61.134,259 7.426,260 3.811,261 3.849,262 3.673,263 3.674,264 3.32,265 3.303,266 3.144,267 3.198,268 3.076,269 0.107,270 0.162,271 0.099,272 0.076,273 0.1,274 0.272,275 0.075,276 1.655,277 1.866,278 4.466,279 5.79,280 16.22,281 44.851,282 261.362,283 337.501,284 370.785,285 377.54,286 377.54,287 73.303,288 211,289 0.168,290 273.801,291 497.55,292 659.834,293 28.811,294 28.811,295 21.97,296 19.227,297 12.321,298 18.264,299 12.071,300 9.986,301 19.227,302 12.563,303 17.072,304 9.173,305 14.5,306 14.5,307 0.044,308 122.78,309 0.189,310 35.954,311 0.452,312 206,313 6.709,314 60.474,315 69,316 37.632,317 3.778,318 4.14,319 79900,320 24.492,321 17.072,322 269.006,323 37.322,324 3.147,325 3.147,326 0.913,327 0.058,328 0.045,329 1.578,330 2.552,331 1.617,332 1.503,333 1.578,335 236.484,336 1.617,337 6.47,338 6.446,339 8.14,340 8.14,341 14.825,342 3.233,343 10.449,344 7.866,345 4.217,346 4.406,347 4.404,348 4.541,349 4.409,350 4.407,351 5.294,352 5.467,353 4.491,354 4.397,355 4.387,356 5.269,357 5.42,358 4.492,359 4.425,360 4.409,361 5.304,362 5.478,363 4.393,364 4.446,365 4.396,366 5.324,367 5.546,368 4.376,369 4.285,370 0.243,371 13.393,372 30.338,373 7.534,374 1.473,375 25.448,376 12.723,377 94.228,378 17.165,379 2.049,380 15.06,381 199.602,382 18.699,383 1.975,384 45.378,385 15.011,386 18.514,387 1.954,388 42.355,389 15.23,390 18.199,391 2.066,392 44.283,393 15.874,394 19.653,395 2.048,396 48.48,397 16.457,398 21.808,399 0.246,400 0.583,401 0.752,402 0.826,403 0.841,404 0.841,405 0.877,406 -2.12,407 -2.16,408 -2.15,410 2,412 2,413 2,417 9,418 4,419 5,422 1,423 2,432 9,434 1,435 10,437 1,438 8,439 11,442 9,445 1,446 1,447 8,449 4,451 3,452 11,454 3,455 1,456 8,458 5,460 1,461 7,463 6,465 2,466 6,470 7,472 6,473 1,474 9,476 9,479 3,480 8,484 8,487 10,490 4,492 2,493 3,495 8,497 4,498 7,500 1,501 3,502 2,504 7,507 4.552,508 2.396,509 1.308,510 0.832,511 0.736,512 0.736,516 170.965,521 2.325,524 0.5,525 0.67,526 0.5,527 0.8,528 1,529 0.5,530 0.5,531 0.64,532 4.617,533 3.734,534 6.965,535 4.261,536 3.269,537 4.303,538 1.674,539 11.708,540 3.243,541 4.328,542 3.675,543 6.452,544 3.954,545 2.986,546 3.993,547 1.058,548 9.903,549 2.89,550 4.197,551 3.572,552 6.242,553 3.883,554 2.905,555 3.759,556 0.86,557 9.379,558 2.848,559 3.091,560 6.02,561 3.335,562 0.86,563 8.553,564 5.895,565 3.045,566 0.4,567 3.6,568 5.164,569 2.764,571 6.023,572 3.355,573 5.024,574 2.972,575 2.061,576 2.604,577 6.02,578 1.867,579 3.249,580 4.922,581 2.481,582 5.225,583 3.232,584 4.879,585 2.438,586 5.153,587 2.877,588 2.622,589 1.651,590 1.949,591 1.599,592 2.623,593 2.259,594 1.265,595 6.444} {0 CHEMBL328747,1 -0.112,2 103.297,3 49,4 0.658,5 9.95,6 3.812,7 1.124,8 2.008,9 1.074,10 -0.004,11 -0.092,12 4.263,13 6.06,14 6.628,15 6.611,16 6.551,17 0.859,18 0.525,19 0.947,20 1.826,21 1.779,22 267.915,23 1.326,24 216.196,25 1.496,26 243.516,27 1.037,28 81.813,29 86,30 2.816,31 1.879,32 2.816,33 1.823,34 1.749,35 4.544,36 3.414,37 1.107,38 42.1,39 0.81,40 1.529,41 0.467,42 1.123,43 1.365,44 6.584,45 106.167,46 1.879,47 1.823,48 6.446,49 146.435,50 700.356,51 222.81,52 661.578,53 865.01,54 608,55 606.523,56 2.472,57 2.472,58 3.932,59 0.632,60 0.088,61 1.203,62 1.133,63 -0.081,64 2.781,65 607.25,66 889.93,67 571,68 9,69 3.77,70 3.777,71 3.708,72 2.72,73 0.269,74 6.406,75 2.732,76 2.521,77 1.289,78 102.877,79 2,80 2.732,81 2.521,82 -1.35,83 102.877,84 3.73,85 3.859,86 3.882,87 1.892,88 2.242,89 1.231,90 1.815,91 133.803,92 0.439,93 4.28,94 4.365,95 3.878,96 3.776,97 5.565,98 3.796,99 4.766,100 4.883,101 4.171,102 5.137,103 5.299,104 4.45,105 5.258,106 5.432,107 4.144,108 6.251,109 5.979,110 9.729,111 34.577,112 13.39,113 1.737,114 42.919,115 144.336,116 58,117 3.668,118 42.2,119 2,120 2820,121 25.051,122 25.051,123 25.051,124 25.051,125 25.051,126 22.377,127 27.527,128 14.565,129 25.387,130 20.152,131 20.152,132 20.152,133 20.152,134 20.152,135 16.073,136 6.865,137 20.725,138 4.356,140 1181,141 4.062,142 397.134,143 555,144 3.983,145 3.709,146 2.645,147 2.928,148 3.512,149 2.485,150 2.697,151 3.227,152 2.259,153 2.173,154 2.637,155 2.232,156 1.749,157 2.232,158 1.984,159 4.509,160 1.906,161 3.547,162 1.792,163 2.547,164 1.751,165 1.239,166 1.502,167 2.5,168 1.345,169 2.025,170 1.5,171 1.01,172 2.466,173 1.051,174 2,175 1,176 1.386,177 2.275,178 1,179 17.3,180 0.455,181 24,182 8.201,183 0.843,184 8,185 5.111,186 0.604,187 0.378,188 22484,189 1.788,190 5.1,191 5.313,192 5.22,193 2797.32,194 9.195,195 46685.5,197 384,198 5.155,199 0.195,200 211.609,201 44.958,202 1.027,203 0.66,204 3.738,205 4.078,206 522.55,207 3.738,208 5.293,209 64,210 41,211 67,212 27,213 4,214 4,215 11,216 11,217 38,218 1,219 20.667,220 8.333,221 2.951,222 8.536,223 3.989,224 14.346,225 8.294,226 25.632,227 21.182,228 2.794,229 523.502,230 4.609,231 370.348,232 183.421,233 27.412,234 11.833,235 6.279,237 683.862,238 53,239 65.753,240 71.864,241 4.762,242 4.71,243 4.509,244 3.547,245 1.239,246 1,247 2.275,248 2.259,249 21615,250 39591,251 26.471,252 42.239,253 61.622,254 64.763,255 64.647,256 60.945,257 60.85,258 59.113,259 7.426,260 3.809,261 3.844,262 3.673,263 3.673,264 3.32,265 3.196,266 3.076,267 3.147,268 3.013,269 0.112,270 0.169,271 0.104,272 0.079,273 0.105,274 0.282,275 0.079,276 1.654,277 1.865,278 4.419,279 5.753,280 5.638,281 41.798,282 240.138,283 294.251,284 326.39,285 340,286 348,287 67.65,288 193,289 0.169,290 254.616,291 462.95,292 613.023,293 27.397,294 27.397,295 20.048,296 18.151,297 11.596,298 17.359,299 11.453,300 9.41,301 18.151,302 11.786,303 16.689,304 8.807,305 13.846,306 13.846,307 0.044,308 115.248,309 0.194,310 34.537,311 0.454,312 198,313 6.765,314 61.31,315 65,316 30.655,317 3.776,318 4.124,319 74698,320 23.611,321 16.689,322 257.012,323 33.546,324 3.146,325 3.146,326 0.794,327 0.157,328 0.101,329 1.607,330 2.551,331 1.615,332 1.503,333 1.607,335 299.851,336 1.615,337 6.483,338 6.47,339 8.116,340 8.116,341 14.605,342 2.731,343 7.456,344 8.165,345 4.169,346 4.346,347 4.347,348 4.467,349 4.296,350 4.305,351 5.171,352 5.341,353 4.369,354 4.24,355 4.246,356 5.089,357 5.23,358 4.408,359 4.28,360 4.278,361 5.184,362 5.351,363 4.26,364 4.303,365 4.261,366 5.138,367 5.363,368 4.226,369 4.152,370 0.312,371 11.627,372 48.769,373 6.38,374 1.374,375 20.017,376 11.297,377 128.29,378 16.047,379 1.9,380 13.884,381 269.967,382 16.902,383 1.715,384 40.402,385 12.779,386 14.998,387 1.67,388 32.969,389 12.842,390 15.106,391 1.81,392 38.683,393 13.651,394 16.006,395 1.748,396 39.568,397 13.924,398 18.618,399 0.255,400 0.595,401 0.729,402 0.809,403 0.843,404 0.863,405 0.862,406 -1.73,407 -1.79,408 -1.81,410 2,413 2,417 9,418 4,419 5,422 1,423 2,432 9,434 1,435 6,437 1,438 12,439 11,442 7,445 1,446 1,447 10,449 4,452 7,454 5,455 2,456 12,458 5,460 1,461 7,463 6,465 2,466 6,470 3,472 2,473 5,474 13,476 9,479 3,480 6,484 10,487 10,490 4,492 2,493 3,495 8,498 7,500 5,501 3,502 2,504 7,507 4.393,508 2.248,509 1.402,510 0.9,511 0.688,512 0.563,516 161.665,521 2.216,524 0.25,525 0.5,526 0.5,527 0.7,529 0.33,530 0.5,531 0.4,532 4.607,533 3.728,534 6.938,535 4.25,536 3.255,537 4.295,538 1.674,539 11.549,540 3.237,541 4.309,542 3.668,543 6.402,544 3.944,545 2.975,546 3.973,547 1.058,548 9.685,549 2.885,550 4.197,551 3.572,552 6.239,553 3.873,554 2.89,555 3.759,556 0.4,557 9.351,558 2.843,559 3.025,560 6.017,561 3.332,563 8.535,564 5.892,565 3.045,567 3.599,568 5.024,569 2.764,571 6.023,572 3.24,573 4.879,574 2.821,575 1.879,576 2.481,577 5.225,578 1.805,579 3.232,580 4.845,581 2.481,582 5.104,583 3.232,584 4.841,585 2.432,586 5.027,587 2.877,588 2.622,589 1.65,590 1.948,591 1.599,592 2.607,593 2.251,594 1.25,595 6.357} {0 CHEMBL329437,1 -0.126,2 103.297,3 50.75,4 0.67,5 10.24,6 3.793,7 1.13,8 2.01,9 1.125,10 0.047,11 -0.035,12 4.326,13 6.125,14 6.713,15 6.403,16 6.577,17 0.848,18 0.639,19 0.991,20 1.866,21 2.023,22 272.14,23 1.039,24 166.554,25 1.39,26 216.506,27 1.197,28 79.381,29 88,30 2.984,31 2.005,32 2.766,33 1.8,34 1.722,35 4.561,36 3.694,37 1.121,38 42.2,39 0.78,40 1.497,41 0.446,42 1.118,43 1.386,44 6.781,45 106.333,46 2.005,47 1.8,48 6.351,49 125.471,50 745.528,51 237.134,52 699.236,53 925.21,54 646,55 659.371,56 3.036,57 3.036,58 3.957,59 0.647,60 0.079,61 1.03,62 1.136,63 -0.13,64 2.813,65 657.026,66 971.62,67 619,68 9,69 3.755,70 3.76,71 3.703,72 2.989,73 0.24,74 6.386,75 2.738,76 2.546,77 1.301,78 101.394,79 2,80 2.738,81 2.546,82 -1.267,83 101.394,84 3.846,85 3.847,86 3.879,87 1.913,88 2.246,89 1.235,90 1.892,91 135.662,92 0.419,93 4.278,94 4.356,95 3.921,96 3.801,97 5.542,98 3.826,99 4.79,100 4.899,101 4.216,102 5.144,103 5.3,104 4.503,105 5.252,106 5.417,107 4.182,108 6.286,109 5.862,110 9.733,111 33.255,112 13.624,113 1.551,114 40.49,115 151.966,116 62,117 3.693,118 44.4,119 2,120 2941,121 25.999,122 25.999,123 25.999,124 25.999,125 25.999,126 23.338,127 29.804,128 15.068,129 26.348,130 21.19,131 21.19,132 21.19,133 21.19,134 21.19,135 16.949,136 7.132,137 21.759,138 4.395,140 1237,141 4.123,142 389.673,143 569,144 3.999,145 3.721,146 2.667,147 2.967,148 3.544,149 2.528,150 2.907,151 3.254,152 2.295,153 2.192,154 2.81,155 2.637,156 1.937,157 2.258,158 1.985,159 4.638,160 1.906,161 3.572,162 1.84,163 2.58,164 1.759,165 1.239,166 1.558,167 2.519,168 1.734,169 2.204,170 1.5,171 1.185,172 2.5,173 1.336,174 2,175 1,176 1.468,177 2.366,178 1,179 17.8,180 0.456,181 25.25,182 8.484,183 0.827,184 8,185 4.889,186 0.558,187 0.456,188 24458,189 1.794,190 5.572,191 5.723,192 5.257,193 2942.72,194 9.272,195 49251.1,197 376.569,198 5.202,199 0.186,200 217.929,201 45.519,202 1.03,203 0.674,204 3.784,205 4.143,206 532.54,207 3.784,208 5.352,209 63,210 43,211 67,212 28,213 4,214 4,215 11,216 11,217 39,218 2,219 20.5,220 8.444,221 3.404,222 7.57,223 4.043,224 14.698,225 8.226,226 26.502,227 22.27,228 2.726,229 474.28,230 4.694,231 400.226,232 202.131,233 26.688,234 11.062,235 5.473,237 649.223,238 56,239 64.869,240 70.448,241 4.828,242 4.779,243 4.638,244 3.572,245 1.239,246 1,247 2.366,248 2.295,249 23067,250 42192,251 28.263,252 42.477,253 65.64,254 69.2,255 67.963,256 64.644,257 64.535,258 62.884,259 7.428,260 3.793,261 3.818,262 3.671,263 3.671,264 3.32,265 3.284,266 3.236,267 3.196,268 3.072,269 0.109,270 0.164,271 0.101,272 0.078,273 0.102,274 0.28,275 0.077,276 1.652,277 1.848,278 4.466,279 5.814,280 11.471,281 42.271,282 241.171,283 309.775,284 351.059,285 360.569,286 360.569,287 61.533,288 197,289 0.151,290 253.888,291 465.25,292 611.246,293 27.681,294 27.681,295 20.47,296 18.723,297 12,298 17.875,299 11.862,300 9.714,301 18.723,302 12.201,303 17.421,304 9.2,305 14.644,306 14.644,307 0.041,308 118.922,309 0.188,310 35.087,311 0.409,312 210,313 6.625,314 80.056,315 51,316 35.098,317 3.787,318 4.162,319 80943,320 22.63,321 17.421,322 277.006,323 34.797,324 3.155,325 3.155,326 0.772,327 0.183,328 0.122,329 1.609,330 2.556,331 1.623,332 1.505,333 1.609,335 250.63,336 1.623,337 6.472,338 6.466,339 8.163,340 8.163,341 14.59,342 2.867,343 8.221,344 8.453,345 4.206,346 4.39,347 4.397,348 4.51,349 4.342,350 4.361,351 5.173,352 5.33,353 4.452,354 4.267,355 4.283,356 5.04,357 5.183,358 4.347,359 4.271,360 4.265,361 5.12,362 5.279,363 4.338,364 4.283,365 4.259,366 5.124,367 5.322,368 4.227,369 4.177,370 0.288,371 10.28,372 40.832,373 5.977,374 1.385,375 19.06,376 10.76,377 119.734,378 15.583,379 1.957,380 14.213,381 196.463,382 16.053,383 1.753,384 38.922,385 13.016,386 14.666,387 1.63,388 29.585,389 12.481,390 13.883,391 1.753,392 33.769,393 13.136,394 15.158,395 1.739,396 37.369,397 13.547,398 16.433,399 0.255,400 0.606,401 0.778,402 0.881,403 0.905,404 0.905,405 0.851,406 -2.67,407 -2.68,408 -2.61,410 2,413 2,417 9,418 5,419 4,422 1,423 3,429 1,431 1,432 11,433 1,434 1,435 11,437 2,438 7,439 12,440 2,442 13,445 1,446 1,447 9,449 6,450 1,451 1,452 10,453 2,454 3,456 7,458 6,459 2,460 5,461 9,463 6,465 5,466 10,470 3,472 2,473 1,474 7,475 1,476 10,477 2,479 3,480 11,482 1,483 1,484 8,487 8,488 1,490 10,491 1,492 1,493 3,495 7,498 5,499 2,500 2,501 2,502 2,504 8,507 4.368,508 2.149,509 1.06,510 0.405,511 0.254,512 0.254,516 144.137,518 296.164,521 2.143,524 0.5,525 0.67,526 0.67,527 0.6,529 0.5,530 0.5,531 0.49,532 4.683,533 3.791,534 7.045,535 4.332,536 3.343,537 4.374,538 1.674,539 12.043,540 3.31,541 4.33,542 3.692,543 6.507,544 3.961,545 2.985,546 3.993,547 1.437,548 10.098,549 2.916,550 4.197,551 3.573,552 6.244,553 3.888,554 2.903,555 3.759,556 1.058,557 9.39,558 2.859,559 3.526,560 6.025,561 3.346,562 0.86,563 8.569,564 5.901,565 3.046,566 0.4,567 3.642,568 5.583,569 2.951,571 7.078,572 3.596,573 5.262,574 3.225,575 2.258,576 2.767,577 6.15,578 2.171,579 3.359,580 5.023,581 2.556,582 6.017,583 3.199,584 4.866,585 2.426,586 5.108,587 2.877,588 2.624,589 1.657,590 1.95,591 1.6,592 2.766,593 2.325,594 1.335,595 4.824} {0 CHEMBL421539,1 -0.124,2 131.726,3 55.5,4 0.671,5 11.452,6 3.873,7 1.116,8 2.005,9 1.145,10 -0.03,11 -0.075,12 4.355,13 6.158,14 6.794,15 6.551,16 6.789,17 0.856,18 0.598,19 0.906,20 1.818,21 1.74,22 284.624,23 1.09,24 186.037,25 1.632,26 266.109,27 1.456,28 84.458,29 92,30 3.051,31 2.048,32 2.816,33 1.879,34 1.749,35 4.607,36 3.602,37 1.21,38 43.6,39 0.938,40 1.516,41 0.46,42 1.115,43 1.508,44 7.168,45 113.5,46 2.048,47 1.879,48 6.446,49 140.666,50 765.942,51 245.031,52 727.227,53 958.86,54 670,55 677.129,56 2.766,57 2.766,58 4.134,59 0.634,60 0.085,61 1.102,62 1.142,63 -0.153,64 2.965,65 681.227,66 1003.11,67 641,68 8,69 3.839,70 3.844,71 3.717,72 3.032,73 0.231,74 6.409,75 2.754,76 2.582,77 1.354,78 103.679,79 2,80 2.754,81 2.582,82 -1.382,83 103.679,84 3.965,85 3.914,86 3.924,87 1.993,88 2.254,89 1.236,90 2.096,91 144.114,92 0.511,93 4.305,94 4.381,95 3.954,96 3.852,97 5.607,98 3.873,99 4.787,100 4.887,101 4.262,102 5.11,103 5.256,104 4.484,105 5.187,106 5.335,107 4.174,108 6.446,109 5.931,110 9.666,111 30.265,112 13.448,113 1.352,114 35.818,115 216.037,116 65,117 3.741,118 46.2,119 2,120 3366,121 27.206,122 27.206,123 27.206,124 27.206,125 27.206,126 23.957,127 23.723,128 15.667,129 27.474,130 22.14,131 22.14,132 22.14,133 22.14,134 22.14,135 17.093,136 7.366,137 22.573,138 4.438,140 1386,141 4.472,142 521.999,143 639,144 4.043,145 3.74,146 2.693,147 3.012,148 3.581,149 2.57,150 2.95,151 3.528,152 2.528,153 2.515,154 2.752,155 2.637,156 2.038,157 2.232,158 2.025,159 4.667,160 1.914,161 4.075,162 1.826,163 2.734,164 1.745,165 1.279,166 1.759,167 2.652,168 1.676,169 2.169,170 1.618,171 1.153,172 2.5,173 1.534,174 2.003,175 1.019,176 1.5,177 2.602,178 1,179 18.8,180 0.459,181 26,182 8.182,183 0.938,184 8.5,185 5.556,186 0.668,187 0.386,188 28822,189 1.805,190 5.434,191 5.622,192 5.329,193 3339.74,194 9.406,195 59020.6,197 391.454,198 5.269,199 0.189,200 233.863,201 51.612,202 1.029,203 0.684,204 3.829,205 4.19,206 556.56,207 3.829,208 5.398,209 65,210 45,211 69,212 30,213 2,214 2,215 11,216 11,217 41,218 1,219 21.833,220 8.889,221 4.414,222 7.945,223 4.119,224 15.465,225 8.268,226 27.639,227 23.12,228 2.768,229 494.193,230 4.863,231 423.51,232 209.66,233 28.113,234 11.588,235 5.74,236 0.895,237 687.154,238 60.5,239 66.869,240 72.448,241 4.875,242 4.84,243 4.667,244 4.075,245 1.279,246 1.019,247 2.602,248 2.528,249 27177,250 49448,251 29.361,252 44.477,253 69.092,254 72.263,255 71.751,256 68.241,257 68.104,258 66.807,259 7.428,260 3.81,261 3.856,262 3.647,263 3.657,264 3.338,265 3.301,266 3.244,267 3.163,268 3.078,269 0.105,270 0.157,271 0.096,272 0.074,273 0.102,274 0.269,275 0.074,276 1.553,277 1.797,278 4.511,279 5.861,280 5.528,281 44.271,282 241.541,283 308.17,284 353.189,285 365.454,286 369.454,287 66.573,288 224,289 0.144,290 267.218,291 483.67,292 643.771,293 29.258,294 29.258,295 21.327,296 19.634,297 12.322,298 18.84,299 12.152,300 9.967,301 19.634,302 12.51,303 18.29,304 9.462,305 15.397,306 15.397,307 0.041,308 124.147,309 0.185,310 36.76,311 0.385,312 220,313 6.671,314 79.92,315 66,316 25.965,317 3.946,318 4.454,319 94741,320 24.776,321 18.29,322 286.57,323 34.465,324 3.472,325 3.472,326 0.937,327 0.031,328 -0.026,329 1.595,330 2.526,331 1.547,332 1.498,333 1.595,335 282.313,336 1.547,337 6.49,338 6.47,339 8.279,340 8.279,341 15.585,342 3.136,343 9.833,344 8.562,345 4.256,346 4.402,347 4.399,348 4.53,349 4.364,350 4.388,351 5.16,352 5.281,353 4.548,354 4.348,355 4.376,356 5.131,357 5.264,358 4.476,359 4.374,360 4.38,361 5.222,362 5.373,363 4.471,364 4.355,365 4.348,366 5.167,367 5.368,368 4.187,369 4.145,370 0.298,371 10.23,372 46.902,373 5.877,374 1.384,375 17.653,376 10.412,377 123.847,378 14.96,379 1.861,380 13.858,381 214.573,382 14.864,383 1.771,384 33.75,385 13.211,386 13.551,387 1.78,388 31.363,389 13.593,390 14.357,391 1.933,392 36.662,393 14.297,394 15.802,395 1.776,396 40.95,397 14.033,398 16.309,399 0.249,400 0.581,401 0.741,402 0.849,403 0.878,404 0.888,405 0.834,406 -2.92,407 -2.92,408 -2.82,413 2,417 12,418 7,419 3,422 1,423 3,429 1,431 1,432 17,433 1,434 1,435 6,437 2,438 8,439 22,440 2,442 10,445 2,446 1,447 8,449 17,450 2,452 9,453 1,454 2,455 1,456 9,458 11,459 3,460 2,461 10,463 8,465 10,466 10,467 2,470 5,472 1,473 1,474 14,475 2,476 9,477 3,479 3,480 9,482 2,483 2,484 11,487 10,488 1,490 9,492 4,493 5,495 9,498 8,499 2,500 1,501 1,504 7,507 4.427,508 2.306,509 1.281,510 0.589,511 0.4,512 0.338,515 129.256,518 206.705,521 2.494,524 0.25,525 0.5,526 0.5,527 0.1,529 0.33,530 0.5,531 0.31,532 4.711,533 3.756,534 7.059,535 4.329,536 3.325,537 4.585,538 1.674,539 12.09,540 3.338,541 4.435,542 3.693,543 6.576,544 4.026,545 3.044,546 4.167,547 1.437,548 10.303,549 2.987,550 4.199,551 3.574,552 6.254,553 3.917,554 2.946,555 3.759,556 1.058,557 9.425,558 2.87,559 3.516,560 6.03,561 3.525,562 0.4,563 8.594,564 5.96,565 3.327,567 3.803,568 5.905,569 3.05,571 8.127,572 3.612,573 5.321,574 3.228,575 2.261,576 2.823,577 6.109,578 2.174,579 3.454,580 5.023,581 2.718,582 6.013,583 3.232,584 4.879,585 2.481,586 5.225,587 3.069,588 2.584,589 1.605,590 2.303,591 1.575,592 2.833,593 2.419,594 1.424,595 6.481} {0 CHEMBL433175,1 -0.103,2 112.773,3 50,4 0.658,5 10.243,6 3.823,7 1.112,8 2.009,9 1.105,10 0.013,11 -0.066,12 4.28,13 6.127,14 6.754,15 6.484,16 6.719,17 0.869,18 0.598,19 0.907,20 1.864,21 1.906,22 302.912,23 1.096,24 186.581,25 1.602,26 272.386,27 1.228,28 82.388,29 88,30 2.816,31 1.879,32 2.671,33 1.697,34 1.652,35 4.312,36 3.466,37 1.107,38 42.8,39 0.81,40 1.522,41 0.457,42 1.121,43 1.381,44 6.712,45 109.167,46 1.879,47 1.697,48 6.446,49 149.524,50 723.942,51 227.031,52 683.19,53 890.92,54 628,55 620.129,56 2.316,57 2.316,58 3.896,59 0.628,60 0.087,61 1.138,62 1.123,63 -0.111,64 2.774,65 621.49,66 910.33,67 584,68 8,69 3.79,70 3.795,71 3.709,72 3.025,73 0.267,74 6.397,75 2.738,76 2.545,77 1.282,78 104.107,79 2,80 2.738,81 2.545,82 -1.352,83 104.107,84 3.71,85 3.87,86 3.888,87 1.909,88 2.225,89 1.211,90 1.798,91 137.173,92 0.429,93 4.29,94 4.374,95 3.898,96 3.803,97 5.571,98 3.82,99 4.783,100 4.9,101 4.192,102 5.142,103 5.308,104 4.454,105 5.264,106 5.437,107 4.177,108 6.371,109 6.065,110 9.89,111 34.416,112 13.734,113 1.501,114 42.327,115 183.748,116 59,117 3.693,118 43.1,119 2,120 3031,121 25.758,122 25.758,123 25.758,124 25.758,125 25.758,126 23.045,127 25.491,128 15.075,129 26.033,130 20.663,131 20.663,132 20.663,133 20.663,134 20.663,135 16.454,136 7.107,137 21.103,138 4.381,140 1220,141 4.359,142 408.755,143 575,144 3.999,145 3.72,146 2.667,147 2.958,148 3.543,149 2.528,150 2.85,151 3.228,152 2.261,153 2.175,154 2.637,155 2.304,156 1.749,157 2.232,158 1.984,159 3.809,160 1.906,161 3.457,162 1.792,163 2.534,164 1.751,165 1.228,166 1.5,167 2.51,168 1.35,169 2.005,170 1.477,171 1,172 2.5,173 1.262,174 2,175 1,176 1.468,177 2.275,178 0.994,179 17.8,180 0.456,181 24.5,182 8.408,183 0.84,184 8,185 5.111,186 0.595,187 0.438,188 24103,189 1.794,190 5.426,191 5.592,192 5.257,193 2974.19,194 9.27,195 50745.9,197 391.454,198 5.195,199 0.19,200 219.091,201 47.557,202 1.027,203 0.665,204 3.761,205 4.094,206 534.56,207 3.761,208 5.313,209 65,210 42,211 68,212 28,213 4,214 4,215 11,216 11,217 39,218 1,219 21.167,220 8.583,221 3.107,222 8.865,223 4.025,224 14.714,225 8.299,226 26.309,227 21.658,228 2.799,229 517.735,230 4.686,231 382.578,232 196.131,233 28.108,234 12.3,235 6.572,237 691.667,238 55,239 66.753,240 72.864,241 4.779,242 4.741,243 3.809,244 3.457,245 1.228,246 1,247 2.275,248 2.261,249 23226,250 42800,251 27.164,252 43.239,253 63.578,254 66.846,255 65.932,256 62.703,257 62.572,258 61.284,259 7.428,260 3.812,261 3.852,262 3.673,263 3.674,264 3.32,265 3.279,266 3.225,267 3.196,268 3.075,269 0.109,270 0.164,271 0.101,272 0.077,273 0.102,274 0.271,275 0.077,276 1.655,277 1.866,278 4.443,279 5.771,280 5.653,281 42.798,282 243.432,283 311.48,284 352.699,285 363.454,286 365.454,287 70.458,288 203,289 0.167,290 261.281,291 477.61,292 629.286,293 28.104,294 28.104,295 20.587,296 18.651,297 11.912,298 17.853,299 11.757,300 9.669,301 18.651,302 12.1,303 17.083,304 8.986,305 14.012,306 14.012,307 0.044,308 118.248,309 0.192,310 35.29,311 0.449,312 202,313 6.688,314 82.022,315 66,316 27.425,317 3.786,318 4.034,319 81086,320 24.119,321 17.083,322 260.348,323 34.664,324 3.107,325 3.107,326 0.797,327 0.155,328 0.1,329 1.602,330 2.546,331 1.589,332 1.501,333 1.602,335 282.313,336 1.589,337 6.49,338 6.47,339 8.161,340 8.161,341 14.744,342 2.87,343 8.235,344 8.224,345 4.195,346 4.377,347 4.369,348 4.476,349 4.333,350 4.341,351 5.199,352 5.362,353 4.436,354 4.28,355 4.29,356 5.107,357 5.254,358 4.384,359 4.318,360 4.309,361 5.2,362 5.363,363 4.388,364 4.337,365 4.307,366 5.18,367 5.387,368 4.254,369 4.192,370 0.287,371 11.352,372 46.345,373 6.462,374 1.393,375 20.159,376 11.451,377 126.339,378 16.486,379 1.955,380 14.29,381 227.619,382 16.955,383 1.779,384 40.911,385 13.263,386 15.349,387 1.723,388 33.246,389 13.276,390 15.179,391 1.864,392 38.365,393 14.123,394 16.922,395 1.804,396 40.828,397 14.198,398 17.839,399 0.253,400 0.591,401 0.756,402 0.856,403 0.882,404 0.887,405 0.864,406 -2.67,407 -2.68,408 -2.61,410 2,413 2,417 10,418 5,419 3,422 1,423 3,429 1,431 1,432 13,433 1,434 1,435 7,437 2,438 9,439 14,440 2,442 11,445 1,446 1,447 10,449 8,450 2,452 9,453 1,454 3,455 1,456 10,458 5,459 2,460 2,461 9,463 7,465 8,466 10,470 3,472 2,473 1,474 9,475 2,476 11,477 2,479 3,480 8,482 2,483 2,484 10,487 10,488 1,490 9,492 2,493 4,495 8,498 7,499 2,500 1,501 3,502 2,504 7,507 4.421,508 2.277,509 1.23,510 0.596,511 0.431,512 0.4,516 166.443,521 2.301,524 0.25,525 0.5,526 0.5,527 0.7,529 0.33,530 0.5,531 0.4,532 4.59,533 3.736,534 6.888,535 4.238,536 3.237,537 4.271,538 1.674,539 11.389,540 3.24,541 4.306,542 3.684,543 6.407,544 3.95,545 2.974,546 3.936,547 1.437,548 9.73,549 2.907,550 4.197,551 3.573,552 6.242,553 3.884,554 2.896,555 3.759,556 1.058,557 9.371,558 2.858,559 3.515,560 6.024,561 3.345,562 0.4,563 8.562,564 5.901,565 3.046,567 3.605,568 5.32,569 2.787,571 6.073,572 3.46,573 5.023,574 3.077,575 2.073,576 2.669,577 6.003,578 2.058,579 3.232,580 4.879,581 2.481,582 5.225,583 3.132,584 4.586,585 2.346,586 4.731,587 2.876,588 2.615,589 1.639,590 1.943,591 1.596,592 2.581,593 2.247,594 1.239,595 6} {0 CHEMBL433361,1 -0.115,2 104.239,3 47.25,4 0.655,5 9.547,6 3.82,7 1.113,8 2.002,9 1.085,10 -0.036,11 -0.119,12 4.201,13 6.038,14 6.575,15 6.287,16 6.3,17 0.749,18 0.495,19 0.723,20 1.62,21 1.353,22 245.993,23 0.876,24 152.904,25 0.966,26 156.317,27 0.698,28 69.521,29 80.5,30 2.674,31 1.689,32 2.48,33 1.504,34 1.456,35 4.089,36 3.414,37 1.018,38 38.633,39 0.912,40 1.51,41 0.462,42 1.114,43 1.403,44 6.106,45 99.5,46 1.689,47 1.504,48 6.351,49 120.453,50 661.46,51 209.539,52 625.969,53 819.47,54 576,55 572.972,56 2.275,57 2.275,58 3.777,59 0.618,60 0.093,61 1.204,62 1.086,63 -0.108,64 2.729,65 575.052,66 842.11,67 541,68 7,69 3.793,70 3.795,71 3.722,72 3.016,73 0.253,74 6.284,75 2.69,76 2.509,77 1.313,78 90.652,79 2,80 2.69,81 2.509,82 -0.897,83 90.652,84 3.547,85 3.873,86 3.892,87 1.951,88 2.027,89 1.021,90 1.73,91 127.356,92 0.462,93 4.19,94 4.268,95 3.815,96 3.746,97 5.468,98 3.755,99 4.685,100 4.791,101 4.128,102 5.014,103 5.179,104 4.302,105 5.058,106 5.222,107 3.837,108 5.956,109 5.615,110 9.291,111 29.98,112 12.458,113 1.117,114 34.166,115 112.465,116 55,117 3.615,118 45.8,119 2,120 2460,121 23.844,122 23.844,123 23.844,124 23.844,125 23.844,126 21.184,127 19.054,128 13.81,129 24.02,130 19.162,131 19.162,132 19.162,133 19.162,134 19.162,135 15.053,136 6.472,137 19.442,138 4.303,140 1145,141 4.301,142 395.011,143 537,144 3.934,145 3.682,146 2.653,147 2.953,148 3.519,149 2.522,150 2.722,151 3.23,152 2.262,153 2.176,154 2.637,155 2.266,156 1.654,157 1.911,158 1.848,159 3.418,160 1.756,161 2.967,162 1.664,163 2.5,164 1.336,165 1.018,166 1.5,167 2.409,168 1.253,169 2,170 1.259,171 1,172 2.247,173 1,174 2,175 1,176 1.131,177 2.275,178 1,179 16.567,180 0.46,181 22.25,182 7.693,183 0.93,184 7.5,185 5.111,186 0.533,187 0.296,188 20968,189 1.77,190 5.104,191 5.416,192 5.143,193 2548.89,194 9.016,195 42409.6,197 347.076,198 5.083,199 0.192,200 199.69,201 43.796,202 1.024,203 0.678,204 3.689,205 4.025,206 489.51,207 3.689,208 5.242,209 59,210 39,211 62,212 27,213 5,214 5,215 9,216 9,217 36,218 1,219 19.333,220 7.889,221 3.241,222 7.605,223 3.97,224 13.504,225 8.264,226 24.384,227 20.209,228 2.764,229 463.281,230 4.591,231 335.56,232 178.117,233 25.267,234 10.835,235 5.713,237 627.001,238 52,239 60.44,240 65.741,241 4.71,242 4.683,243 3.418,244 2.967,245 1.018,246 1,247 2.275,248 2.262,249 20099,250 36917,251 25.372,252 40.017,253 59.652,254 62.135,255 61.625,256 58.783,257 58.627,258 57.839,259 7.428,260 3.82,261 3.853,262 3.722,263 3.715,264 3.256,265 3.29,266 3.241,267 3.061,268 2.989,269 0.117,270 0.177,271 0.108,272 0.082,273 0.108,274 0.292,275 0.083,276 1.548,277 1.794,278 4.369,279 5.7,280 5.624,281 39.535,282 209.094,283 260.351,284 301.16,285 319.566,286 325.076,287 62.487,288 193,289 0.157,290 240.898,291 440.52,292 579.551,293 25.819,294 25.819,295 19.01,296 17.24,297 11.103,298 16.584,299 10.944,300 9.004,301 17.24,302 11.252,303 15.824,304 8.413,305 13.207,306 13.207,307 0.046,308 108.707,309 0.199,310 33.461,311 0.409,312 188,313 6.474,314 74.339,315 51,316 18.781,317 3.8,318 3.843,319 70097,320 21.825,321 15.824,322 240.828,323 29.56,324 2.713,325 2.713,326 0.904,327 0.059,328 -0.011,329 1.536,330 2.27,331 1.284,332 1.247,333 1.536,335 239.63,336 1.284,337 6.472,338 6.467,339 7.979,340 7.979,341 14.917,342 3.991,343 15.924,344 8.297,345 4.138,346 4.251,347 4.234,348 4.295,349 4.17,350 4.186,351 4.979,352 5.115,353 4.283,354 4.147,355 4.158,356 4.935,357 5.083,358 4.126,359 4.19,360 4.144,361 5.002,362 5.201,363 4.039,364 4.165,365 4.08,366 4.888,367 5.132,368 3.97,369 3.88,370 0.214,371 9.776,372 37.96,373 5.878,374 1.217,375 17.437,376 10.525,377 105.01,378 14.665,379 1.606,380 12.053,381 172.749,382 13.186,383 1.459,384 30.287,385 11.25,386 11.974,387 1.46,388 27.381,389 11.701,390 13.063,391 1.576,392 32.27,393 12.793,394 16.076,395 1.385,396 32.148,397 11.691,398 15.604,399 0.247,400 0.569,401 0.708,402 0.819,403 0.87,404 0.885,405 0.866,406 -3.92,407 -3.88,408 -3.68,410 3,417 11,418 5,419 2,422 1,423 3,429 1,431 1,432 16,433 1,434 1,435 7,437 2,438 7,439 16,440 2,442 13,445 1,447 10,449 10,450 1,452 13,453 1,454 1,456 6,457 1,458 8,459 2,460 2,461 11,463 3,464 1,465 5,466 16,467 2,470 4,472 1,473 1,474 6,476 19,477 2,479 3,480 8,484 5,487 14,488 1,490 7,493 3,495 7,498 9,499 2,500 3,502 2,504 9,507 4.346,508 2.339,509 1.47,510 0.778,511 0.466,512 0.373,514 1,515 118.363,521 2.481,524 1,525 0.67,526 1,527 0.6,529 0.83,530 0.5,531 0.66,532 4.561,533 3.72,534 6.888,535 4.214,536 3.209,537 4.227,538 1.674,539 11.405,540 3.222,541 4.218,542 3.692,543 6.26,544 3.947,545 2.98,546 3.782,547 1.437,548 9.447,549 2.888,550 4.184,551 3.572,552 6.054,553 3.814,554 2.815,555 3.759,556 1.058,557 8.669,558 2.801,559 3.483,560 5.957,561 3.271,563 8.324,564 5.874,565 3.049,567 3.617,568 5.397,569 2.906,571 6.421,572 3.58,573 5.023,574 3.185,575 2.208,576 2.786,577 6.021,578 2.14,579 3.116,580 4.562,581 2.291,582 4.667,583 2.853,584 4.426,585 1.94,586 4.065,587 2.803,588 2.336,589 1.346,590 1.848,591 1.322,592 2.5,593 2.046,594 1.039,595 5.77} {0 CHEMBL48636,1 -0.079,2 85.286,3 49.75,4 0.681,5 10.059,6 3.833,7 1.077,8 2.002,9 1.123,10 -0.038,11 -0.135,12 4.276,13 6.12,14 6.795,15 6.527,16 6.662,17 0.782,18 0.63,19 1.01,20 1.662,21 1.927,22 340.73,23 1.359,24 239.855,25 1.642,26 278.091,27 1.35,28 87.592,29 86.5,30 2.817,31 1.879,32 2.816,33 1.819,34 1.749,35 4.515,36 3.422,37 1.197,38 41.567,39 0.936,40 1.552,41 0.491,42 1.117,43 1.393,44 6.703,45 110.833,46 1.879,47 1.819,48 6.466,49 153.375,50 741.759,51 225.747,52 698.517,53 908.03,54 640,55 633.032,56 2.383,57 2.383,58 3.92,59 0.625,60 0.09,61 1.111,62 1.066,63 -0.141,64 2.805,65 633.343,66 929.57,67 595,68 9,69 3.791,70 3.798,71 3.728,72 3.174,73 0.265,74 6.388,75 2.748,76 2.553,77 1.309,78 96.132,79 2,80 2.748,81 2.553,82 -1.202,83 96.132,84 3.802,85 3.876,86 3.892,87 1.941,88 2.063,89 1.05,90 1.86,91 130.744,92 0.439,93 4.238,94 4.308,95 3.873,96 3.757,97 5.57,98 3.784,99 4.716,100 4.811,101 4.165,102 5.058,103 5.206,104 4.405,105 5.13,106 5.276,107 4.031,108 6.273,109 5.797,110 9.503,111 29.912,112 12.631,113 1.602,114 35.407,115 221.721,116 59,117 3.668,118 44.3,119 2,120 2818,121 24.844,122 24.844,123 24.844,124 24.844,125 24.844,126 22.078,127 23.367,128 14.249,129 25.087,130 20.136,131 20.136,132 20.136,133 20.136,134 20.136,135 15.846,136 6.672,137 20.55,138 4.352,140 1199,141 4.416,142 416.059,143 565,144 4.008,145 3.734,146 2.69,147 2.98,148 3.554,149 2.544,150 2.899,151 3.245,152 2.269,153 2.2,154 2.638,155 2.628,156 1.798,157 2.232,158 1.913,159 4.435,160 1.848,161 3.473,162 1.814,163 2.5,164 1.728,165 1.058,166 1.5,167 2.489,168 1.336,169 2.029,170 1.373,171 1.022,172 2.25,173 1.253,174 2,175 1,176 1.158,177 2.275,178 1,179 17.233,180 0.454,181 23.75,182 8.002,183 0.95,184 8.5,185 5.333,186 0.595,187 0.336,188 22850,189 1.786,190 5.258,191 5.447,192 5.219,193 2829.37,194 9.183,195 47660.8,197 361.775,198 5.146,199 0.207,200 212.428,201 46.499,202 1.034,203 0.671,204 3.738,205 4.094,206 521.51,207 3.738,208 5.303,209 61,210 41,211 64,212 27,213 5,214 5,215 11,216 11,217 38,218 1,219 21,220 8.278,221 3.195,222 8.018,223 4.007,224 14.379,225 8.417,226 25.335,227 21.042,228 2.917,229 525.105,230 4.611,231 370.285,232 189.421,233 27.134,234 11.228,235 5.833,237 669.873,238 54,239 63.094,240 68.16,241 4.779,242 4.741,243 4.435,244 3.473,245 1.058,246 1,247 2.275,248 2.269,249 22035,250 41677,251 26.183,252 40.926,253 62.774,254 65.665,255 65.79,256 61.983,257 61.774,258 60.495,259 7.428,260 3.824,261 3.853,262 3.721,263 3.715,264 3.257,265 3.29,266 3.243,267 3.072,268 3.01,269 0.113,270 0.17,271 0.104,272 0.08,273 0.105,274 0.287,275 0.08,276 1.548,277 1.795,278 4.419,279 5.765,280 5.512,281 40.964,282 223.133,283 279.862,284 320.755,285 332.265,286 337.775,287 67.823,288 199,289 0.165,290 248.891,291 458.1,292 599.053,293 27.56,294 27.56,295 19.749,296 18.061,297 11.353,298 17.27,299 11.213,300 9.201,301 18.061,302 11.533,303 16.913,304 8.725,305 13.918,306 13.918,307 0.043,308 114.79,309 0.195,310 34.66,311 0.439,312 200,313 6.696,314 95.637,315 83,316 23.661,317 3.803,318 4.151,319 80991,320 25.161,321 16.913,322 260.815,323 32.573,324 2.968,325 2.968,326 0.932,327 0.03,328 -0.047,329 1.576,330 2.336,331 1.347,332 1.322,333 1.576,335 324.996,336 1.347,337 6.491,338 6.471,339 8.177,340 8.177,341 14.868,342 3.456,343 11.942,344 8.549,345 4.155,346 4.279,347 4.29,348 4.46,349 4.218,350 4.266,351 5.077,352 5.191,353 4.446,354 4.2,355 4.243,356 5.041,357 5.173,358 4.331,359 4.239,360 4.239,361 5.112,362 5.268,363 4.286,364 4.228,365 4.199,366 5.053,367 5.268,368 4.056,369 4.007,370 0.353,371 9.861,372 61.182,373 5.636,374 1.256,375 16.746,376 10.267,377 155.717,378 14.152,379 1.672,380 12.475,381 261.373,382 13.376,383 1.551,384 32.078,385 11.828,386 11.969,387 1.563,388 29.917,389 12.373,390 13.133,391 1.669,392 33.942,393 13.234,394 15.192,395 1.53,396 38.079,397 12.729,398 15.792,399 0.251,400 0.584,401 0.732,402 0.839,403 0.869,404 0.884,405 0.844,406 -2.47,407 -2.5,408 -2.44,410 3,417 9,418 5,419 4,422 1,423 3,429 1,431 1,432 12,433 1,434 1,435 7,437 2,438 11,439 13,440 2,442 11,445 1,447 12,449 6,450 1,452 9,453 1,454 3,455 1,456 10,457 1,458 6,459 2,460 2,461 11,463 7,464 1,465 5,466 12,470 2,472 1,473 3,474 8,475 2,476 15,477 2,479 3,480 8,482 2,483 2,484 7,487 10,488 1,490 7,492 2,493 7,495 7,498 7,499 2,500 3,502 2,504 7,507 4.355,508 2.273,509 1.343,510 0.672,511 0.484,512 0.393,515 125.106,521 2.402,524 0.25,525 0.5,526 0.5,527 0.3,529 0.33,530 0.5,531 0.34,532 4.632,533 3.755,534 6.99,535 4.281,536 3.282,537 4.32,538 1.674,539 11.775,540 3.278,541 4.359,542 3.692,543 6.504,544 3.984,545 3.008,546 4.03,547 1.437,548 10.027,549 2.935,550 4.199,551 3.573,552 6.253,553 3.908,554 2.928,555 3.759,556 1.058,557 9.415,558 2.871,559 3.516,560 6.025,561 3.349,563 8.568,564 5.906,565 3.049,567 3.634,568 5.525,569 2.929,571 6.683,572 3.598,573 5.023,574 3.223,575 2.249,576 2.787,577 6.022,578 2.172,579 3.24,580 4.879,581 2.481,582 5.225,583 3.232,584 4.844,585 2.436,586 5.011,587 2.861,588 2.504,589 1.549,590 1.941,591 1.47,592 2.74,593 2.285,594 1.3,595 7.699} {0 CHEMBL58458,1 -0.204,2 75.81,3 42.5,4 0.587,5 8.119,6 3.692,7 1.164,8 2.048,9 1.028,10 0.196,11 0.193,12 4.099,13 5.614,14 6.09,15 6.228,16 6.226,17 0.717,18 0.145,19 0.198,20 1.577,21 0.227,22 16.071,23 0.285,24 35.653,25 0.352,26 65.679,27 0.378,28 22.617,29 63,30 2.527,31 1.531,32 2.415,33 1.427,34 1.406,35 3.906,36 3.273,37 0.672,38 29.367,39 1.121,40 1.368,41 0.326,42 1.11,43 1.602,44 4.981,45 64.333,46 1.531,47 1.427,48 4.123,49 41.055,50 433.004,51 186.124,52 432.008,53 619.62,54 408,55 481.777,56 1.923,57 1.923,58 3.63,59 0.667,60 0.059,61 0.818,62 1.137,63 -0.091,64 2.711,65 490.516,66 743.65,67 468,68 2,69 3.635,70 3.64,71 3.502,72 1.662,73 0.307,74 5.828,75 2.374,76 2.228,77 1.417,78 71.658,80 2.374,81 2.228,83 71.658,84 3.61,85 3.748,86 3.786,87 2.18,88 1.863,89 0.864,90 1.792,91 117.223,92 0.686,93 4.039,94 4.148,95 3.677,96 3.678,97 5.141,98 3.657,99 4.594,100 4.75,101 4.094,102 4.838,103 5.024,104 4.241,105 4.915,106 5.064,107 3.571,108 6.024,109 4.223,110 7.482,111 24.455,112 10.024,113 0.154,114 24.046,115 81.356,116 53,117 3.443,118 50,120 1224,121 21.19,122 21.19,123 21.19,124 21.19,125 21.19,126 18.243,127 17.729,128 12.364,129 21.462,130 17.234,131 17.234,132 17.234,133 17.234,134 17.234,135 12.371,136 5.707,137 17.648,138 4.168,139 1,140 544,141 3.24,142 113.431,143 241,144 3.864,145 3.359,146 2.335,147 2.693,148 3.201,149 2.166,150 2.382,151 2.989,152 2.02,153 1.947,154 2.248,155 2.042,156 1.519,157 1.842,158 1.602,159 2.945,160 1.407,161 2.915,162 1.299,163 2.368,164 1.216,165 0.901,166 1.227,167 2.018,168 1.056,169 1.791,170 0.955,171 0.793,172 1.822,173 0.971,174 1.267,175 0.29,176 0.355,177 0.531,178 0.282,179 14.433,180 0.481,181 20,182 6.639,183 1.093,184 3,185 3.111,186 0.262,187 0.069,188 9676,189 1.743,190 4.949,191 5.109,192 4.877,193 1337.27,194 8.594,195 16990.2,196 1,197 282.193,198 4.846,199 0.086,200 145.811,201 22.6,202 0.996,203 0.711,204 3.584,205 3.989,206 392.49,207 3.584,208 5.176,209 50,210 35,211 55,212 25,214 1,215 3,216 5,217 30,219 14.333,220 6.583,221 5.502,222 3.72,223 3.932,224 11.119,225 7.644,226 21.616,227 19.087,228 2.144,229 248.796,230 3.832,231 327.97,232 147.207,233 17.562,234 6.355,235 2.169,236 8.919,237 441.697,238 50,239 49.803,240 55.524,241 4.673,242 4.628,243 2.945,244 2.915,245 0.901,246 0.29,247 0.531,248 2.02,249 8999,250 14258,251 23.986,252 35.569,253 55.311,254 58.56,255 57.86,256 54.32,257 54.368,258 53.168,259 5.057,260 3.6,261 3.658,262 3.459,263 3.463,264 3.237,265 3.165,266 3.044,267 3.001,268 2.934,269 0.145,270 0.214,271 0.131,272 0.103,273 0.15,274 0.398,275 0.101,276 1.51,277 1.758,278 4.263,279 5.645,281 34.015,282 176.139,283 221.438,284 247.438,285 255.438,286 261.438,287 37.144,288 91,289 0.211,290 202.263,291 333.51,292 485.282,293 20.405,294 20.405,295 16.697,296 14.758,297 10.284,298 14.387,299 10.058,300 8.247,301 14.758,302 10.377,303 13.208,304 7.822,305 12.569,306 12.569,307 0.039,308 91.005,309 0.204,310 26.678,311 0.672,312 176,313 5.946,314 16.824,315 16,316 16.191,317 3.638,318 3.715,319 23962,320 12.126,321 13.208,322 237.513,323 25.856,324 2.758,325 2.758,326 1.125,327 -0.185,328 -0.18,329 1.433,330 2.217,331 1.23,332 1.212,333 1.433,334 1,335 25.145,336 1.23,337 4.443,338 4.216,339 7.906,340 7.906,341 8.033,342 4.518,343 20.409,344 7.85,345 4.129,346 4.302,347 4.256,348 4.362,349 4.427,350 4.381,351 5.06,352 5.226,353 4.417,354 4.52,355 4.456,356 5.191,357 5.391,358 4.351,359 4.535,360 4.444,361 5.199,362 5.438,363 4.077,364 4.41,365 4.27,366 5.015,367 5.302,368 4.058,369 3.867,370 0.02,371 8.874,372 8.742,373 5.355,374 1.255,375 17.591,376 9.763,377 26.033,378 13.169,379 1.711,380 10.56,381 21.347,382 13.458,383 1.973,384 28.668,385 12.521,386 16.313,387 2.209,388 35.629,389 14.532,390 19.16,391 2.149,392 39.794,393 15.826,394 21.131,395 1.734,396 37.167,397 13.907,398 18.989,399 0.234,400 0.575,401 0.723,402 0.807,403 0.834,404 0.853,405 0.889,406 -3.74,407 -3.7,408 -3.52,409 1,410 1,413 3,417 8,418 6,421 4,423 2,432 13,435 10,437 1,438 2,439 14,441 1,442 10,447 2,449 13,451 1,452 8,456 2,458 16,460 1,461 8,463 2,465 2,466 19,469 1,470 10,474 4,476 16,479 1,480 8,484 4,487 13,490 5,495 12,498 3,500 1,504 4,507 4.211,508 2.121,509 1.215,510 0.695,511 0.535,512 0.415,514 1,515 90.299,517 271.939,520 212.414,521 1.04,524 1,525 0.83,526 1,527 0.8,528 0.5,529 1,530 1,531 0.88,532 5.074,533 4.038,534 7.502,535 4.594,536 3.616,537 5.267,538 2.308,539 13.945,540 3.541,541 4.662,542 3.766,543 6.975,544 4.164,545 3.192,546 4.688,547 1.081,548 11.879,549 3.108,550 4.278,551 3.436,552 6.63,553 3.906,554 2.926,555 3.88,556 0.473,557 10.529,558 2.86,559 3.216,560 6.049,561 3.521,563 8.417,564 5.914,565 3.091,567 3.492,568 5.492,569 2.742,571 6.514,572 3.415,573 5.38,574 2.915,575 1.936,576 2.682,577 6.132,578 1.89,579 3.334,580 4.752,581 2.127,582 4.414,583 2.945,584 4.076,585 2.041,586 3.176,587 2.868,588 2.382,589 1.382,590 1.996,591 1.381,592 2.488,593 2.081,594 1.103,595 5.201} {0 CHEMBL59004,1 -0.181,2 75.81,3 36.5,4 0.599,5 7.169,6 3.685,7 1.148,8 2.034,9 0.879,10 0.025,12 3.969,13 5.453,14 5.803,15 5.809,16 5.611,17 0.568,18 0.117,19 0.096,20 1.19,21 0.201,22 17.924,23 0.239,24 31.657,25 0.234,26 39.391,27 0.2,28 16.518,29 52.5,30 2.442,31 1.442,32 2.38,33 1.381,34 1.379,35 3.672,36 2.658,37 0.676,38 23.967,39 1.116,40 1.321,41 0.326,42 1.105,43 1.613,44 4.251,45 51.833,46 1.442,47 1.381,48 3.78,49 28.648,50 366.046,51 162.403,52 365.505,53 532.14,54 346,55 421.749,56 -0.737,57 -0.737,58 3.599,59 0.68,60 0.061,61 0.902,62 1.112,63 0.073,64 2.363,65 432.1,66 656.42,67 411,68 2,69 3.633,70 3.637,71 3.42,72 1.639,73 0.322,74 5.63,75 2.358,76 2.159,77 1.46,78 57.28,80 2.358,81 2.159,83 57.28,84 3.392,85 3.741,86 3.779,87 2.274,88 1.408,89 0.426,90 1.309,91 97.815,92 0.8,93 3.847,94 3.952,95 3.52,96 3.504,97 4.941,98 3.492,99 4.384,100 4.52,101 3.949,102 4.599,103 4.753,104 4.068,105 4.694,106 4.851,107 2.63,108 5.145,109 3.219,110 5.739,111 16.979,112 7.811,113 0.109,114 18.76,115 39.19,116 47,117 3.271,118 52.5,120 618,121 17.483,122 17.483,123 17.483,124 17.483,125 17.483,126 14.703,127 10.907,128 9.914,129 17.656,130 14.838,131 14.838,132 14.838,133 14.838,134 14.838,135 10.421,136 4.698,137 15.11,138 4,139 1,140 416,141 2.449,142 90.288,143 178,144 3.849,145 3.343,146 2.32,147 2.363,148 3.146,149 2.125,150 2,151 2.859,152 1.882,153 1.834,154 1.898,155 1.6,156 1.437,157 1.396,158 1.284,159 2.9,160 1.174,161 2.672,162 0.971,163 1.831,164 0.593,165 0.443,166 0.613,167 1.173,168 0.358,169 0.715,170 -0.347,171 -0.253,172 1.093,173 -0.15,174 0.631,175 -0.394,176 -0.571,177 -1.006,178 -0.399,179 12.033,180 0.481,181 17,182 5.085,183 1.088,184 3,185 2.889,186 0.047,188 6431,189 1.692,190 4.703,191 4.953,192 4.618,193 879.192,194 8.051,195 9733.6,196 1,197 212.877,198 4.589,199 0.1,200 113.855,201 15.846,202 0.998,203 0.726,204 3.434,205 3.871,206 325.39,207 3.434,208 5.043,209 40,210 30,211 45,212 21,215 2,216 4,217 25,219 11.5,220 5.194,221 5.392,222 2.397,223 3.784,224 9.262,225 7.573,226 18.051,227 16.298,228 2.073,229 178.169,230 3.55,231 258.043,232 114.096,233 13.505,234 4.437,235 1.503,236 9.006,237 331.121,238 43,239 39.934,240 44.196,241 4.554,242 4.518,243 2.9,244 2.672,245 0.443,246 -0.394,247 -1.006,248 1.882,249 5786,250 8956,251 20.808,252 29.04,253 47.88,254 49.036,255 49.563,256 47.739,257 47.771,258 46.902,259 4.837,260 3.503,261 3.558,262 3.339,263 3.356,264 2.982,265 2.96,266 2.842,267 2.797,268 2.634,269 0.168,270 0.247,271 0.152,272 0.119,273 0.174,274 0.452,275 0.117,276 1.329,277 1.66,278 4.111,279 5.517,281 27.94,282 135.267,283 168.122,284 188.122,285 198.122,286 204.122,287 29.019,288 72,289 0.222,290 162.954,291 258.59,292 389.369,293 16.706,294 16.706,295 13.681,296 12.254,297 8.38,298 11.964,299 8.18,300 6.71,301 12.254,302 8.46,303 11.607,304 6.757,305 11.168,306 11.168,307 0.038,308 75.586,309 0.219,310 22.848,311 0.708,312 154,313 5.731,314 11.66,315 5,316 12.874,317 3.597,318 3.604,319 15037,320 8.335,321 11.607,322 208.681,323 18.353,324 2.007,325 2.007,326 1.115,327 -0.191,328 -0.179,329 1.432,330 1.971,331 1.013,332 0.968,333 1.432,334 1,335 25.145,336 1.013,337 4.22,338 4.126,339 7.43,340 7.43,341 7.12,342 3.984,343 15.873,344 8.135,345 3.973,346 4.119,347 4.076,348 4.109,349 4.165,350 4.12,351 4.737,352 4.914,353 4.064,354 4.141,355 4.081,356 4.757,357 4.967,358 3.855,359 4.036,360 3.943,361 4.619,362 4.876,363 3.399,364 3.765,365 3.618,366 4.203,367 4.488,368 3.236,369 3.025,370 0.022,371 6.676,372 4.712,373 3.888,374 0.985,375 12.824,376 7.14,377 12.372,378 9.857,379 1.332,380 8.217,381 14.584,382 10.106,383 1.414,384 20.516,385 8.759,386 11.091,387 1.421,388 23.318,389 9.317,390 11.796,391 1.207,392 23.349,393 9.005,394 11.753,395 0.746,396 17.088,397 6.649,398 8.737,399 0.244,400 0.577,401 0.717,402 0.803,403 0.846,404 0.871,405 0.846,406 -3.74,407 -3.71,408 -3.53,412 1,413 1,417 8,418 6,421 4,423 1,432 13,435 4,437 1,438 5,439 14,442 6,445 1,447 6,449 13,452 5,456 5,458 10,461 4,463 2,464 1,465 4,466 11,469 1,470 5,474 6,476 10,480 3,484 2,487 8,490 1,495 8,504 4,507 3.89,508 1.94,509 1.119,510 0.619,511 0.369,512 0.219,513 1,514 1,515 68.147,517 209.411,520 161.262,521 0.954,523 1,524 1,525 0.67,526 1,527 0.4,529 1,530 1,531 0.72,532 5.03,533 3.747,534 7.411,535 4.552,536 3.569,537 5.216,538 1.081,539 13.549,540 3.511,541 4.608,542 3.395,543 6.884,544 4.111,545 3.13,546 4.628,547 0.473,548 11.496,549 3.071,550 4.217,551 3.088,552 6.44,553 3.826,554 2.841,555 3.827,557 9.859,558 2.792,559 2.65,560 5.992,561 3.488,563 8.25,564 5.778,565 3.057,567 3.329,568 5.271,569 2.653,571 5.831,572 3.141,573 4.848,574 2.638,575 1.663,576 2.417,577 4.895,578 1.615,579 2.918,580 4.613,581 2.102,582 4.126,583 2.867,584 4.012,585 2.002,586 3.034,587 2.68,588 2.191,589 1.204,590 1.757,591 1.186,592 2.143,593 1.787,594 0.802,595 5} {0 CHEMBL59009,1 -0.211,2 75.81,3 40.5,4 0.628,5 8.029,6 3.688,7 1.165,8 2.044,9 0.974,10 0.082,11 0.102,12 4.095,13 5.726,14 6.002,15 6.147,16 6.135,17 0.654,18 0.254,19 0.313,20 1.416,21 0.287,22 29.626,23 0.377,24 45.546,25 0.512,26 71.072,27 0.48,28 30.232,29 62.5,30 2.653,31 1.675,32 2.444,33 1.445,34 1.439,35 4.023,36 3.223,37 0.782,38 28.9,39 1.121,40 1.376,41 0.357,42 1.109,43 1.601,44 4.947,45 67.5,46 1.675,47 1.445,48 4.21,49 44.22,50 469.932,51 185.165,52 458.756,53 643.34,54 430,55 489.768,56 1.202,57 1.202,58 3.658,59 0.672,60 0.06,61 0.642,62 1.147,63 -0.031,64 2.687,65 495.994,66 748.16,67 472,68 2,69 3.633,70 3.638,71 3.529,72 2.498,73 0.299,74 5.845,75 2.369,76 2.271,77 1.397,78 71.045,80 2.369,81 2.271,83 71.045,84 3.604,85 3.745,86 3.782,87 2.207,88 1.866,89 0.865,90 1.766,91 108.599,92 0.706,93 3.984,94 4.08,95 3.654,96 3.603,97 5.144,98 3.603,99 4.515,100 4.639,101 4.046,102 4.772,103 4.935,104 4.176,105 4.837,106 4.99,107 3.604,108 5.937,109 3.878,110 6.798,111 21.298,112 9.371,113 0.377,114 21.693,115 84.813,116 52,117 3.411,118 50,120 1161,121 20.052,122 20.052,123 20.052,124 20.052,125 20.052,126 17.117,127 13.799,128 11.568,129 20.231,130 16.841,131 16.841,132 16.841,133 16.841,134 16.841,135 12.112,136 5.516,137 17.133,138 4.135,139 1,140 531,141 3.317,142 110.811,143 234,144 3.853,145 3.353,146 2.328,147 2.671,148 3.264,149 2.238,150 2.374,151 3.118,152 2.122,153 2.1,154 2.013,155 1.987,156 1.631,157 1.603,158 1.399,159 3.058,160 1.286,161 2.901,162 1.283,163 2.173,164 1.125,165 0.89,166 1.086,167 1.839,168 0.857,169 1.448,170 0.637,171 0.46,172 1.717,173 0.599,174 1.37,175 0.386,176 0.495,177 0.964,178 0.378,179 13.7,180 0.472,181 19.5,182 6.119,183 1.061,184 4,185 3.111,186 0.345,187 0.145,188 9307,189 1.733,190 5.002,191 5.219,192 4.826,193 1273.37,194 8.481,195 15868.5,196 1,197 254.084,198 4.796,199 0.118,200 140.311,201 22.728,202 1.01,203 0.711,204 3.555,205 3.97,206 383.43,207 3.555,208 5.153,209 46,210 34,211 51,212 23,214 1,215 4,216 6,217 29,219 13.833,220 6.111,221 5.452,222 3.429,223 3.892,224 10.774,225 7.828,226 20.538,227 18.283,228 2.328,229 257.769,230 3.835,231 308.517,232 140.881,233 16.779,234 5.927,235 2.199,236 7.792,237 407.874,238 48,239 46.473,240 51.03,241 4.654,242 4.619,243 3.058,244 2.901,245 0.89,246 0.386,247 0.964,248 2.122,249 8589,250 14478,251 23.293,252 32.71,253 53.655,254 55.268,255 55.677,256 53.503,257 53.528,258 52.591,259 6.351,260 3.625,261 3.66,262 3.45,263 3.461,264 3.15,265 3.034,266 2.957,267 2.96,268 2.842,269 0.148,270 0.218,271 0.134,272 0.105,273 0.153,274 0.401,275 0.103,276 1.513,277 1.757,278 4.234,279 5.624,281 31.896,282 170.574,283 210.084,284 230.084,285 240.084,286 246.084,287 35.514,288 89,289 0.204,290 187.204,291 308.13,292 448.538,293 19.698,294 19.698,295 15.451,296 14.148,297 9.505,298 13.716,299 9.354,300 7.624,301 14.148,302 9.611,303 13.383,304 7.493,305 12.007,306 12.007,307 0.038,308 88.019,309 0.207,310 26.138,311 0.637,312 172,313 5.924,314 39.21,315 13,316 14.628,317 3.634,318 3.733,319 26144,320 12.031,321 13.383,322 230.672,323 23.303,324 2.757,325 2.757,326 1.095,327 -0.154,328 -0.133,329 1.544,330 2.201,331 1.213,332 1.196,333 1.544,334 1,335 92.973,336 1.213,337 4.832,338 4.445,339 7.646,340 7.646,341 8.069,342 3.688,343 13.604,344 8.335,345 4.063,346 4.21,347 4.174,348 4.256,349 4.281,350 4.246,351 4.899,352 5.061,353 4.292,354 4.322,355 4.279,356 4.99,357 5.171,358 4.234,359 4.299,360 4.245,361 4.972,362 5.19,363 3.997,364 4.143,365 4.055,366 4.735,367 4.965,368 3.774,369 3.682,370 0.075,371 7.423,372 11.335,373 4.325,374 1.121,375 13.935,376 8.113,377 47.896,378 11.184,379 1.533,380 9.593,381 44.204,382 11.369,383 1.649,384 22.808,385 10.481,386 12.871,387 1.754,388 27.273,389 11.49,390 13.874,391 1.638,392 31.139,393 12.272,394 15.385,395 1.218,396 26.939,397 10.003,398 11.984,399 0.256,400 0.616,401 0.758,402 0.831,403 0.867,404 0.888,405 0.848,406 -3.36,407 -3.34,408 -3.2,410 1,413 2,417 8,418 6,421 4,423 2,429 1,431 1,432 13,433 1,435 6,437 2,438 6,439 14,442 6,443 1,445 1,447 6,449 13,451 1,452 5,454 1,456 5,458 13,461 4,463 2,464 1,465 5,466 15,467 3,469 1,470 8,474 9,475 1,476 13,477 4,480 7,482 1,483 1,484 7,487 10,488 3,490 5,493 3,494 1,495 10,496 2,498 2,499 1,500 1,501 1,502 2,504 4,505 2,507 3.979,508 1.815,509 0.957,510 0.522,511 0.304,512 0.174,513 1,514 1,515 87.461,517 264.361,520 206.084,521 1.115,524 1,525 0.83,526 1,527 0.4,529 1,530 1,531 0.75,532 5.035,533 3.749,534 7.423,535 4.557,536 3.575,537 5.218,538 2.341,539 13.62,540 3.514,541 4.614,542 3.6,543 6.903,544 4.121,545 3.141,546 4.631,547 1.081,548 11.598,549 3.078,550 4.221,551 3.403,552 6.453,553 3.831,554 2.847,555 3.83,556 0.473,557 9.927,558 2.797,559 3.092,560 5.992,561 3.493,563 8.254,564 5.828,565 3.069,567 3.527,568 5.336,569 2.748,571 6.114,572 3.337,573 4.879,574 2.874,575 1.894,576 2.628,577 5.175,578 1.848,579 3.149,580 4.638,581 2.421,582 4.904,583 2.92,584 4.611,585 2.103,586 4.127,587 2.868,588 2.38,589 1.381,590 2.003,591 1.379,592 2.431,593 2.05,594 1.077,595 4} {0 CHEMBL59054,1 -0.271,2 75.81,3 38.25,4 0.569,5 7.283,6 3.69,7 1.23,8 2.047,9 0.986,10 0.162,11 0.136,12 4.059,13 5.565,14 5.998,15 6.103,16 6.039,17 0.698,18 0.171,19 0.168,20 1.501,21 0.265,22 21.239,23 0.278,24 36.959,25 0.362,26 56.933,27 0.275,28 17.193,29 58.5,30 2.49,31 1.487,32 2.382,33 1.382,34 1.381,35 3.832,36 3.043,37 0.71,38 27.867,39 1.124,40 1.383,41 0.33,42 1.111,43 1.598,44 4.671,45 56.333,46 1.487,47 1.382,48 3.961,49 34.114,50 385.359,51 177.097,52 383.679,53 561.2,54 364,55 447.017,56 1.377,57 1.377,58 3.618,59 0.67,60 0.061,61 0.903,62 1.205,63 -0.032,64 2.496,65 456.764,66 697.08,67 435,68 2,69 3.634,70 3.639,71 3.468,72 1.62,73 0.315,74 5.753,75 2.371,76 2.216,77 1.366,78 68.088,80 2.371,81 2.216,83 68.088,84 3.542,85 3.746,86 3.785,87 2.199,88 1.723,89 0.726,90 1.49,91 111.984,92 0.727,93 4.017,94 4.131,95 3.623,96 3.646,97 5.05,98 3.618,99 4.581,100 4.745,101 4.065,102 4.806,103 4.99,104 4.194,105 4.909,106 5.078,107 3.216,108 5.706,109 4.347,110 7.617,111 24.525,112 10.276,113 0.173,114 26.548,115 50.358,116 51,117 3.378,118 49,120 950,121 19.613,122 19.613,123 19.613,124 19.613,125 19.613,126 16.82,127 15.651,128 11.301,129 19.831,130 16.287,131 16.287,132 16.287,133 16.287,134 16.287,135 11.791,136 5.251,137 16.643,138 4.103,139 1,140 470,141 2.915,142 103.467,143 206,144 3.862,145 3.356,146 2.333,147 2.379,148 3.192,149 2.16,150 2.178,151 2.929,152 1.958,153 1.897,154 2.021,155 1.802,156 1.485,157 1.414,158 1.305,159 2.914,160 1.292,161 2.829,162 1.159,163 2.003,164 0.955,165 0.747,166 0.904,167 1.95,168 0.724,169 1.646,170 0.84,171 0.653,172 1.231,173 0.47,174 0.872,175 -0.105,176 -0.133,177 -0.255,178 -0.103,179 13.533,180 0.483,181 18.75,182 6.437,183 1.078,184 3,185 3.111,186 0.134,187 0.025,188 8174,189 1.725,190 4.89,191 5.053,192 4.78,193 1127.66,194 8.393,195 13621.3,196 1,197 275.121,198 4.744,199 0.091,200 132.55,201 19.281,202 0.992,203 0.7,204 3.526,205 3.951,206 367.48,207 3.526,208 5.13,209 49,210 33,211 54,212 24,214 1,215 2,216 4,217 28,219 13.333,220 6,221 5.392,222 3.25,223 3.85,224 10.396,225 7.512,226 20.466,227 18.235,228 2.012,229 260.567,230 3.694,231 301.31,232 134.606,233 16.2,234 5.617,235 1.909,236 9.559,237 412.098,238 46,239 48.585,240 54.441,241 4.635,242 4.592,243 2.914,244 2.829,245 0.747,246 -0.105,247 -0.255,248 1.958,249 7520,250 11203,251 22.6,252 34.324,253 52.056,254 53.313,255 54.829,256 51.938,257 51.946,258 50.868,259 4.82,260 3.598,261 3.665,262 3.456,263 3.448,264 3.15,265 3.073,266 2.936,267 2.996,268 2.879,269 0.154,270 0.227,271 0.139,272 0.109,273 0.16,274 0.421,275 0.107,276 1.525,277 1.774,278 4.205,279 5.602,281 32.52,282 166.101,283 217.611,284 239.611,285 247.611,286 255.611,287 33.76,288 82,289 0.218,290 191.731,291 310.49,292 459.585,293 18.991,294 18.991,295 16.043,296 13.72,297 9.841,298 13.398,299 9.568,300 7.908,301 13.72,302 9.931,303 12.641,304 7.728,305 12.066,306 12.066,307 0.039,308 84.508,309 0.21,310 25.099,311 0.698,312 168,313 5.877,314 17.034,315 12,316 15.374,317 3.625,318 3.68,319 17704,320 11.282,321 12.641,322 227.847,323 24.537,324 2.537,325 2.537,326 1.103,327 -0.163,328 -0.161,329 1.39,330 2.175,331 1.189,332 1.17,333 1.39,335 25.145,336 1.189,337 4.224,338 4.164,339 7.828,340 7.828,341 7.357,342 5.063,343 25.629,344 7.5,345 4.105,346 4.276,347 4.221,348 4.291,349 4.377,350 4.323,351 5.006,352 5.179,353 4.32,354 4.445,355 4.374,356 5.127,357 5.332,358 4.203,359 4.447,360 4.337,361 5.127,362 5.379,363 3.838,364 4.294,365 4.126,366 4.919,367 5.226,368 3.926,369 3.676,370 0.033,371 9.631,372 6.561,373 5.716,374 1.233,375 18.811,376 10.28,377 18.265,378 13.848,379 1.686,380 10.859,381 19.925,382 14.444,383 1.861,384 29.303,385 12.152,386 16.281,387 2.038,388 35.075,389 14.19,390 19.21,391 1.962,392 38.471,393 14.852,394 20.194,395 1.516,396 33.961,397 13.446,398 18.93,399 0.229,400 0.559,401 0.732,402 0.806,403 0.833,404 0.86,405 0.903,406 -4.39,407 -4.32,408 -4.08,409 1,410 1,412 1,413 2,417 8,418 6,421 4,423 1,432 14,435 8,437 1,438 2,439 14,441 1,442 11,447 2,449 13,452 8,456 2,458 13,460 1,461 7,463 2,465 2,466 18,469 1,470 8,474 4,476 17,480 3,484 3,487 13,490 2,493 1,495 12,498 1,504 6,507 4.225,508 2.225,509 1.174,510 0.725,511 0.561,512 0.398,514 1,515 80.878,517 245.194,520 190.58,521 1.026,524 1,525 0.83,526 1,527 0.8,528 0.5,529 1,530 1,531 0.88,532 5.071,533 3.764,534 7.493,535 4.59,536 3.612,537 5.265,538 1.081,539 13.891,540 3.539,541 4.658,542 3.432,543 6.964,544 4.158,545 3.185,546 4.686,547 0.473,548 11.818,549 3.104,550 4.272,551 3.201,552 6.609,553 3.897,554 2.917,555 3.876,557 10.419,558 2.852,559 2.689,560 6.049,561 3.518,563 8.416,564 5.896,565 3.086,567 3.38,568 5.43,569 2.709,571 6.288,572 3.347,573 5.351,574 2.899,575 1.924,576 2.674,577 6.008,578 1.864,579 2.943,580 4.744,581 2.118,582 4.375,583 2.868,584 4.072,585 2.004,586 3.099,587 2.708,588 2.269,589 1.278,590 1.797,591 1.265,592 2.358,593 2.009,594 1.038,595 4.523} {0 CHEMBL61753,1 -0.242,2 75.81,3 42.75,4 0.587,5 8.298,6 3.719,7 1.204,8 2.046,9 0.961,10 0.042,11 0.021,12 4.11,13 5.6,14 6.057,15 6.21,16 6.208,17 0.718,18 0.185,19 0.133,20 1.536,21 0.237,22 15.578,23 0.239,24 32.231,25 0.414,26 63.876,27 0.284,28 21.573,29 63,30 2.584,31 1.613,32 2.426,33 1.447,34 1.415,35 3.901,36 3.251,37 0.8,38 29.367,39 1.068,40 1.429,41 0.357,42 1.11,43 1.602,44 4.983,45 64.333,46 1.613,47 1.447,48 4.115,49 41.621,50 440.316,51 188.152,52 439.51,53 627.72,54 414,55 486.2,56 1.906,57 1.906,58 3.668,59 0.675,60 0.062,61 0.849,62 1.206,63 0.012,64 2.745,65 499.185,66 753.1,67 472,68 2,69 3.648,70 3.656,71 3.502,72 1.581,73 0.307,74 5.852,75 2.376,76 2.273,77 1.425,78 71.658,80 2.376,81 2.273,83 71.658,84 3.618,85 3.774,86 3.816,87 2.191,88 1.858,89 0.855,90 1.838,91 117.372,92 0.686,93 4.039,94 4.147,95 3.681,96 3.672,97 5.146,98 3.652,99 4.598,100 4.762,101 4.099,102 4.816,103 4.977,104 4.263,105 4.979,106 5.146,107 3.571,108 5.984,109 4.232,110 7.288,111 22.411,112 9.816,113 0.226,114 27.306,115 67.534,116 54,117 3.443,118 50,120 1198,121 20.82,122 20.82,123 20.82,124 20.82,125 20.82,126 17.845,127 17.087,128 12.028,129 21.106,130 17.26,131 17.26,132 17.26,133 17.26,134 17.26,135 12.443,136 5.647,137 17.717,138 4.165,139 1,140 546,141 3.162,142 114.155,143 242,144 3.867,145 3.362,146 2.34,147 2.69,148 3.24,149 2.194,150 2.381,151 3.072,152 2.117,153 2.02,154 2.247,155 2.147,156 1.564,157 1.895,158 1.742,159 3.105,160 1.566,161 2.939,162 1.39,163 2.367,164 1.235,165 0.863,166 1.215,167 2.268,168 1.045,169 1.799,170 1.148,171 0.803,172 1.824,173 0.914,174 1.188,175 0.229,176 0.331,177 0.436,178 0.219,179 14.433,180 0.481,181 20.25,182 6.333,183 1.04,184 3.5,185 3.333,186 0.271,187 0.089,188 9680,189 1.743,190 4.934,191 5.094,192 4.876,193 1342.03,194 8.592,195 17002.6,196 1,197 282.193,198 4.835,199 0.1,200 145.837,201 22.933,202 0.996,203 0.711,204 3.584,205 4.007,206 392.49,207 3.584,208 5.187,209 50,210 35,211 55,212 25,214 1,215 3,216 5,217 30,219 14.667,220 6.444,221 5.505,222 3.575,223 3.932,224 11.115,225 7.644,226 21.581,227 19.051,228 2.144,229 260.567,230 3.817,231 328.942,232 145.207,233 17.562,234 6.107,235 2.117,236 8.863,237 444.443,238 50,239 49.803,240 55.524,241 4.691,242 4.642,243 3.105,244 2.939,245 0.863,246 0.229,247 0.436,248 2.117,249 9008,250 14254,251 23.698,252 35.569,253 56.253,254 59.519,255 58.28,256 54.828,257 54.817,258 53.463,259 5.059,260 3.599,261 3.657,262 3.46,263 3.464,264 3.184,265 3.145,266 3.015,267 3.025,268 2.931,269 0.145,270 0.214,271 0.131,272 0.103,273 0.15,274 0.398,275 0.101,276 1.505,277 1.77,278 4.263,279 5.659,281 34.015,282 171.173,283 218.683,284 246.683,285 254.683,286 262.683,287 37.161,288 92,289 0.211,290 202.263,291 333.51,292 485.282,293 20.568,294 20.568,295 16.937,296 14.63,297 10.075,298 14.227,299 9.774,300 8.046,301 14.63,302 10.184,303 13.512,304 8.115,305 12.871,306 12.871,307 0.039,308 90.531,309 0.205,310 26.684,311 0.67,312 178,313 6.01,314 14.279,315 20,316 17.314,317 3.656,318 3.705,319 23938,320 13.747,321 13.512,322 241.511,323 25.534,324 2.789,325 2.789,326 1.067,327 -0.128,328 -0.129,329 1.433,330 2.363,331 1.363,332 1.355,333 1.433,334 1,335 25.145,336 1.363,337 4.439,338 4.221,339 7.943,340 7.943,341 8.067,342 4.375,343 19.138,344 7.85,345 4.128,346 4.322,347 4.277,348 4.343,349 4.429,350 4.375,351 5.023,352 5.189,353 4.397,354 4.488,355 4.429,356 5.156,357 5.35,358 4.349,359 4.512,360 4.425,361 5.174,362 5.411,363 4.069,364 4.392,365 4.262,366 4.988,367 5.268,368 4.076,369 3.88,370 0.012,371 8.837,372 8.549,373 5.378,374 1.273,375 18.089,376 9.487,377 20.515,378 12.745,379 1.794,380 11.495,381 35.417,382 14.606,383 1.904,384 27.726,385 11.966,386 15.562,387 2.128,388 33.96,389 14.163,390 18.669,391 2.131,392 38.655,393 14.773,394 19.472,395 1.692,396 35.087,397 13.784,398 19.046,399 0.234,400 0.559,401 0.714,402 0.805,403 0.831,404 0.857,405 0.873,406 -3.74,407 -3.7,408 -3.52,410 1,412 2,413 2,417 8,418 6,421 4,423 2,432 13,434 1,435 11,439 14,441 1,442 12,449 13,451 1,452 10,458 13,460 3,461 9,466 15,469 1,470 14,476 13,479 1,480 10,487 10,490 5,495 10,497 1,498 2,504 4,507 4.211,508 2.22,509 1.27,510 0.71,511 0.55,512 0.39,514 1,515 90.158,517 272.192,520 212.189,521 1.08,524 1,525 0.83,526 1,527 0.8,528 0.5,529 1,530 1,531 0.88,532 5.075,533 4.038,534 7.503,535 4.6,536 3.622,537 5.266,538 2.308,539 13.927,540 3.549,541 4.658,542 3.838,543 6.968,544 4.16,545 3.187,546 4.686,547 1.23,548 11.833,549 3.105,550 4.335,551 3.48,552 6.702,553 3.989,554 3.019,555 3.906,556 0.521,557 10.743,558 2.925,559 3.205,560 6.049,561 3.524,563 8.417,564 5.931,565 3.094,567 3.493,568 5.677,569 2.801,571 7.067,572 3.487,573 5.358,574 2.908,575 1.933,576 2.711,577 6.047,578 1.876,579 3.334,580 5.096,581 2.172,582 5.116,583 2.982,584 4.53,585 2.05,586 3.849,587 2.875,588 2.382,589 1.385,590 2.029,591 1.38,592 2.589,593 2.139,594 1.154,595 4.523} {0 CHEMBL86680,1 -0.127,2 103.297,3 49.75,4 0.658,5 10.026,6 3.834,7 1.132,8 2.005,9 1.052,10 -0.015,11 -0.099,12 4.331,13 6.105,14 6.67,15 6.638,16 6.501,17 0.879,18 0.641,19 0.923,20 1.909,21 1.85,22 248.394,23 1.345,24 220.168,25 1.484,26 212.058,27 1.015,28 78.605,29 88,30 2.816,31 1.879,32 2.797,33 1.846,34 1.743,35 4.558,36 3.686,37 1.121,38 42.8,39 0.804,40 1.497,41 0.451,42 1.121,43 1.368,44 6.791,45 105,46 1.879,47 1.846,48 6.446,49 126.251,50 723.942,51 237.134,52 679.497,53 899.21,54 628,55 639.856,56 3.083,57 3.083,58 4.132,59 0.647,60 0.082,61 1.11,62 1.135,63 -0.062,64 2.794,65 638.144,66 944.45,67 601,68 9,69 3.789,70 3.797,71 3.707,72 2.605,73 0.236,74 6.375,75 2.737,76 2.529,77 1.276,78 104.107,79 3,80 2.737,81 2.529,82 -2.556,83 104.107,84 3.929,85 3.875,86 3.89,87 1.894,88 2.247,89 1.236,90 1.819,91 135.898,92 0.419,93 4.308,94 4.389,95 3.925,96 3.813,97 5.555,98 3.835,99 4.823,100 4.936,101 4.23,102 5.169,103 5.331,104 4.487,105 5.306,106 5.478,107 4.185,108 6.268,109 6.136,110 10.203,111 35.031,112 14.08,113 1.691,114 44.576,115 128.322,116 62,117 3.693,118 43.1,119 3,120 2954,121 25.999,122 25.999,123 25.999,124 25.999,125 25.999,126 23.363,127 28.943,128 15.061,129 26.41,130 21.183,131 21.183,132 21.183,133 21.183,134 21.183,135 17.09,136 7.133,137 21.869,138 4.393,140 1248,141 3.808,142 364.126,143 572,144 3.981,145 3.717,146 2.657,147 2.961,148 3.52,149 2.496,150 2.906,151 3.234,152 2.262,153 2.181,154 2.637,155 2.377,156 1.749,157 2.232,158 1.981,159 4.635,160 1.906,161 3.676,162 1.86,163 2.581,164 1.766,165 1.248,166 1.57,167 2.506,168 1.742,169 2.236,170 1.5,171 1.221,172 2.5,173 1.311,174 2.011,175 1.051,176 1.476,177 2.606,178 1,179 17.8,180 0.456,181 25.25,182 8.697,183 0.81,184 8,185 5.111,186 0.642,187 0.363,188 24973,189 1.794,190 5.372,191 5.58,192 5.258,193 2952.94,194 9.27,195 49844.6,197 391.454,198 5.202,199 0.186,200 218.424,201 45.57,202 1.027,203 0.665,204 3.784,205 4.143,206 534.56,207 3.784,208 5.352,209 65,210 43,211 69,212 28,213 5,214 5,215 11,216 11,217 39,218 2,219 20.5,220 8.444,221 3.166,222 7.769,223 4.025,224 14.708,225 8.192,226 26.624,227 22.484,228 2.692,229 503.59,230 4.724,231 397.422,232 196.131,233 26.963,234 11.238,235 5.578,237 669.193,238 55,239 66.753,240 72.864,241 4.828,242 4.766,243 4.635,244 3.676,245 1.248,246 1.051,247 2.606,248 2.262,249 23443,250 42016,251 28.263,252 43.239,253 65.424,254 68.568,255 68.248,256 64.753,257 64.666,258 62.531,259 7.428,260 3.809,261 3.849,262 3.673,263 3.673,264 3.32,265 3.282,266 3.229,267 3.172,268 3.013,269 0.108,270 0.165,271 0.101,272 0.078,273 0.099,274 0.284,275 0.076,276 1.656,277 1.869,278 4.466,279 5.814,280 11.006,281 42.798,282 250.832,283 310.66,284 349.189,285 362.699,286 365.454,287 61.568,288 200,289 0.149,290 256.815,291 467.89,292 618.389,293 27.681,294 27.681,295 20.587,296 18.723,297 12.125,298 17.882,299 11.988,300 9.81,301 18.723,302 12.329,303 17.394,304 9.369,305 14.711,306 14.711,307 0.043,308 118.922,309 0.188,310 35.187,311 0.4,312 210,313 6.636,314 63.016,315 50,316 31.912,317 3.771,318 4.328,319 79451,320 22.459,321 17.394,322 277.338,323 35.572,324 3.555,325 3.555,326 0.789,327 0.166,328 0.148,329 1.602,330 2.551,331 1.619,332 1.501,333 1.602,335 268.168,336 1.619,337 6.471,338 6.467,339 8.171,340 8.171,341 14.667,342 2.815,343 7.923,344 8.224,345 4.226,346 4.401,347 4.396,348 4.499,349 4.362,350 4.368,351 5.226,352 5.4,353 4.446,354 4.299,355 4.306,356 5.114,357 5.255,358 4.424,359 4.309,360 4.304,361 5.179,362 5.344,363 4.271,364 4.306,365 4.268,366 5.133,367 5.347,368 4.23,369 4.17,370 0.295,371 11.556,372 41.485,373 6.481,374 1.437,375 21.055,376 11.629,377 113.956,378 16.774,379 2.018,380 14.806,381 204.591,382 17.414,383 1.83,384 42.676,385 13.785,386 16.298,387 1.719,388 33.427,389 13.246,390 15.352,391 1.813,392 38.196,393 13.643,394 15.684,395 1.754,396 38.502,397 13.856,398 18.027,399 0.253,400 0.609,401 0.754,402 0.847,403 0.88,404 0.887,405 0.86,406 -2.22,407 -2.26,408 -2.24,410 2,413 2,417 9,418 5,419 4,423 3,432 11,434 2,435 8,437 1,438 10,439 12,442 10,445 1,446 1,447 10,449 6,452 9,454 4,455 1,456 10,458 5,460 1,461 7,463 7,465 4,466 8,470 5,472 4,473 3,474 11,476 10,479 3,480 7,484 9,487 10,490 6,492 2,493 3,495 8,497 2,498 7,500 3,501 3,502 2,504 7,507 4.421,508 2.163,509 1.243,510 0.65,511 0.442,512 0.4,515 91.363,516 158.752,517 172.02,521 2.222,524 0.25,525 0.5,526 0.5,527 0.7,528 0.5,529 0.33,530 0.5,531 0.47,532 4.639,533 3.9,534 7.077,535 4.328,536 3.355,537 4.268,538 1.891,539 12.207,540 3.259,541 4.365,542 3.701,543 6.508,544 3.985,545 3.009,546 4.035,547 1.674,548 10.06,549 2.934,550 4.197,551 3.573,552 6.244,553 3.895,554 2.916,555 3.759,556 1.167,557 9.389,558 2.861,559 3.359,560 6.025,561 3.303,562 1.058,563 8.572,564 5.902,565 3.044,566 0.4,567 3.627,568 5.565,569 2.934,571 6.878,572 3.597,573 5.031,574 3.226,575 2.259,576 2.754,577 6.024,578 2.172,579 3.232,580 5.014,581 2.481,582 5.453,583 3.121,584 4.879,585 2.278,586 5.225,587 2.879,588 2.621,589 1.653,590 1.953,591 1.598,592 2.749,593 2.295,594 1.315,595 6.523} {0 CHEMBL88454,1 -0.014,2 112.773,3 50.5,4 0.682,5 10.55,6 3.852,7 1.032,8 2.002,9 1.123,10 -0.092,11 -0.16,12 4.269,13 6.122,14 6.618,15 6.434,16 6.45,17 0.848,18 0.68,19 1.028,20 1.676,21 1.761,22 262.294,23 1.218,24 216.142,25 1.231,26 184.111,27 1.539,28 78.883,29 86.5,30 2.816,31 1.879,32 2.777,33 1.777,34 1.749,35 4.479,36 3.425,37 1.124,38 41.6,39 0.863,40 1.529,41 0.48,42 1.123,43 1.388,44 6.505,45 108.667,46 1.879,47 1.777,48 6.446,49 137.078,50 734.275,51 225.195,52 692.259,53 902.48,54 636,55 630.382,56 2.305,57 2.305,58 3.83,59 0.645,60 0.088,61 1.289,62 1.049,63 -0.114,64 2.826,65 630.687,66 922.21,67 592,68 8,69 3.822,70 3.826,71 3.718,72 2.952,73 0.255,74 6.353,75 2.758,76 2.579,77 1.329,78 102.237,79 2,80 2.758,81 2.579,82 -1.356,83 102.237,84 3.705,85 3.896,86 3.909,87 1.927,88 2.005,89 1,90 1.876,91 130.343,92 0.439,93 4.242,94 4.326,95 3.88,96 3.733,97 5.562,98 3.767,99 4.716,100 4.823,101 4.135,102 5.036,103 5.192,104 4.369,105 5.101,106 5.264,107 4.227,108 6.55,109 5.363,110 8.661,111 29.191,112 11.584,113 1.564,114 34.72,115 222.762,116 58,117 3.668,118 42.6,119 2,120 2938,121 24.999,122 24.999,123 24.999,124 24.999,125 24.999,126 22.223,127 29.951,128 14.509,129 25.32,130 20.173,131 20.173,132 20.173,133 20.173,134 20.173,135 15.893,136 6.83,137 20.696,138 4.354,140 1250,141 4.472,142 424.778,143 588,144 4.034,145 3.745,146 2.698,147 2.996,148 3.575,149 2.555,150 2.854,151 3.228,152 2.261,153 2.174,154 2.637,155 2.586,156 1.759,157 2.232,158 1.914,159 4.288,160 1.828,161 3.404,162 1.745,163 2.532,164 1.538,165 1.019,166 1.5,167 2.5,168 1.534,169 2.003,170 1.475,171 0.994,172 2.252,173 1.312,174 2,175 1,176 1.169,177 2.288,178 0.992,179 17.2,180 0.453,181 24.5,182 7.584,183 0.931,184 8.5,185 5.111,186 0.611,187 0.352,188 23830,189 1.785,190 5.447,191 5.57,192 5.218,193 2876.06,194 9.178,195 49405.3,197 361.775,198 5.155,199 0.207,200 213.781,201 50.471,202 1.034,203 0.668,204 3.738,205 4.078,206 521.52,207 3.738,208 5.293,209 61,210 41,211 64,212 26,213 2,214 2,215 12,216 12,217 38,218 1,219 20.667,220 8.306,221 3.141,222 8.287,223 4.007,224 14.274,225 8.36,226 25.308,227 20.705,228 2.86,229 470.651,230 4.714,231 362.053,232 189.421,233 27.097,234 11.622,235 6.319,237 656.666,238 54,239 63.087,240 68.532,241 4.762,242 4.712,243 4.288,244 3.404,245 1.019,246 1,247 2.288,248 2.261,249 22900,250 43130,251 26.471,252 40.722,253 62.168,254 64.998,255 64.669,256 61.438,257 61.369,258 59.765,259 7.429,260 3.811,261 3.856,262 3.646,263 3.656,264 3.252,265 3.279,266 3.225,267 3.129,268 3.071,269 0.11,270 0.164,271 0.101,272 0.077,273 0.102,274 0.262,275 0.076,276 1.549,277 1.797,278 4.419,279 5.753,280 5.47,281 40.765,282 232.317,283 291.046,284 332.265,285 339.775,286 339.775,287 67.854,288 206,289 0.158,290 248.891,291 454.01,292 599.053,293 27.397,294 27.397,295 19.673,296 18.134,297 11.145,298 17.276,299 11.015,300 9.052,301 18.134,302 11.35,303 16.826,304 8.423,305 13.655,306 13.655,307 0.041,308 115.555,309 0.194,310 34.91,311 0.416,312 198,313 6.625,314 83.105,315 66,316 37.012,317 3.809,318 4.085,319 83871,320 23.92,321 16.826,322 257.402,323 30.593,324 3.059,325 3.059,326 0.861,327 0.086,328 -0.02,329 1.676,330 2.391,331 1.401,332 1.38,333 1.676,335 282.313,336 1.401,337 6.49,338 6.47,339 8.201,340 8.201,341 15.474,342 1.608,343 2.585,344 8.55,345 4.118,346 4.234,347 4.244,348 4.397,349 4.159,350 4.196,351 5.044,352 5.185,353 4.328,354 4.126,355 4.16,356 4.965,357 5.117,358 4.264,359 4.167,360 4.162,361 5.023,362 5.182,363 4.294,364 4.191,365 4.183,366 5.053,367 5.233,368 4.091,369 4.08,370 0.349,371 9.957,372 50.235,373 5.417,374 1.332,375 17.019,376 9.62,377 134.026,378 13.335,379 1.657,380 11.375,381 215.556,382 13.08,383 1.53,384 32.457,385 10.626,386 11.157,387 1.495,388 28.58,389 11.27,390 12.929,391 1.606,392 29.728,393 11.524,394 13.526,395 1.528,396 34.625,397 11.867,398 14.412,399 0.267,400 0.608,401 0.761,402 0.869,403 0.889,404 0.889,405 0.83,406 -1.95,407 -2.01,408 -2.01,413 2,417 10,418 4,419 4,423 4,429 1,431 1,432 10,433 1,434 1,435 5,437 3,438 11,439 11,440 1,442 7,445 2,446 1,447 9,448 1,449 5,450 2,452 8,454 3,455 4,456 10,458 2,459 1,460 1,461 7,462 1,463 7,465 5,466 2,467 1,469 1,470 4,472 2,473 1,474 11,476 5,479 3,480 4,482 2,484 6,485 2,487 7,488 2,490 6,491 2,492 6,493 6,495 8,496 1,498 7,500 1,501 1,502 1,504 7,507 4.255,508 2.122,509 1.159,510 0.484,511 0.361,512 0.361,515 126.78,521 2.579,524 0.25,525 0.5,526 0.5,527 0.3,529 0.33,530 0.5,531 0.34,532 4.515,533 3.718,534 6.71,535 4.142,536 3.159,537 4.199,538 1.674,539 10.75,540 3.101,541 4.315,542 3.653,543 6.404,544 3.951,545 2.975,546 3.928,547 1.437,548 9.75,549 2.915,550 4.2,551 3.58,552 6.255,553 3.915,554 2.935,555 3.759,556 1.058,557 9.428,558 2.87,559 3.567,560 6.028,561 3.379,562 1.058,563 8.591,564 5.908,565 3.05,566 0.4,567 3.611,568 5.079,569 2.799,571 6.025,572 3.423,573 5.022,574 3.045,575 2.064,576 2.627,577 5.792,578 2.003,579 3.232,580 4.879,581 2.481,582 5.225,583 3.23,584 4.688,585 2.409,586 4.784,587 2.882,588 2.503,589 1.55,590 2.007,591 1.467,592 2.679,593 2.241,594 1.277,595 5.721} {0 CHEMBL88466,1 -0.116,2 112.773,3 47.75,4 0.645,5 9.694,6 3.8,7 1.122,8 2.008,9 1.071,10 -0.004,11 -0.085,12 4.226,13 6.017,14 6.575,15 6.491,16 6.486,17 0.846,18 0.458,19 0.808,20 1.808,21 1.585,22 233.017,23 1.088,24 176.475,25 1.268,26 208.492,27 0.899,28 73.759,29 83,30 2.816,31 1.828,32 2.623,33 1.652,34 1.599,35 4.151,36 3.414,37 1.018,38 40.633,39 0.807,40 1.5,41 0.453,42 1.121,43 1.361,44 6.311,45 100.5,46 1.828,47 1.652,48 6.446,49 131.696,50 660.207,51 214.706,52 625.353,53 820.74,54 576,55 576.493,56 2.283,57 2.283,58 3.765,59 0.628,60 0.087,61 1.171,62 1.131,63 -0.08,64 2.768,65 578.206,66 846.34,67 544,68 8,69 3.771,70 3.775,71 3.707,72 2.525,73 0.269,74 6.356,75 2.712,76 2.498,77 1.291,78 99.975,79 2,80 2.712,81 2.498,82 -1.285,83 99.975,84 3.702,85 3.856,86 3.882,87 1.895,88 2.217,89 1.204,90 1.792,91 132.109,92 0.45,93 4.257,94 4.346,95 3.85,96 3.77,97 5.514,98 3.782,99 4.751,100 4.874,101 4.153,102 5.117,103 5.287,104 4.402,105 5.227,106 5.409,107 4.122,108 6.23,109 5.907,110 9.645,111 34.517,112 13.315,113 1.461,114 42.164,115 121.63,116 56,117 3.642,118 42.9,119 2,120 2651,121 24.551,122 24.551,123 24.551,124 24.551,125 24.551,126 21.93,127 25.37,128 14.394,129 24.854,130 19.679,131 19.679,132 19.679,133 19.679,134 19.679,135 15.681,136 6.808,137 20.183,138 4.332,140 1146,141 4,142 386.843,143 537,144 3.958,145 3.687,146 2.627,147 2.895,148 3.484,149 2.45,150 2.637,151 3.226,152 2.258,153 2.173,154 2.618,155 2.232,156 1.749,157 1.984,158 1.906,159 3.577,160 1.792,161 3.205,162 1.751,163 2.51,164 1.543,165 1.221,166 1.5,167 2.5,168 1.311,169 2,170 1.47,171 1,172 2.431,173 1.051,174 1.926,175 0.912,176 1.3,177 2.275,178 0.913,179 16.967,180 0.459,181 23.25,182 8.046,183 0.83,184 7.5,185 4.889,186 0.555,187 0.378,188 21165,189 1.781,190 5.263,191 5.477,192 5.181,193 2639.92,194 9.118,195 43291.9,197 376.569,198 5.124,199 0.188,200 204.53,201 43.477,202 1.023,203 0.663,204 3.714,205 4.043,206 506.55,207 3.714,208 5.263,209 63,210 40,211 66,212 27,213 4,214 4,215 10,216 10,217 37,218 1,219 19.833,220 8.139,221 2.891,222 8.333,223 3.97,224 13.929,225 8.216,226 25.156,227 20.765,228 2.716,229 492.59,230 4.58,231 354.937,232 182.75,233 26.478,234 11.645,235 6.223,237 662.426,238 52,239 64.425,240 70.654,241 4.727,242 4.68,243 3.577,244 3.205,245 1.221,246 0.912,247 2.275,248 2.258,249 20286,250 36405,251 26.065,252 41.784,253 60.112,254 63.068,255 62.496,256 59.401,257 59.255,258 57.761,259 7.426,260 3.808,261 3.844,262 3.673,263 3.673,264 3.32,265 3.196,266 3.076,267 3.147,268 3.013,269 0.114,270 0.171,271 0.105,272 0.08,273 0.106,274 0.281,275 0.08,276 1.654,277 1.864,278 4.394,279 5.72,280 5.659,281 41.083,282 234.156,283 293.085,284 331.549,285 345.059,286 350.569,287 64.885,288 185,289 0.169,290 250.62,291 454.16,292 603.272,293 26.526,294 26.526,295 19.678,296 17.74,297 11.471,298 17.016,299 11.318,300 9.313,301 17.74,302 11.646,303 16.152,304 8.653,305 13.459,306 13.459,307 0.045,308 112.207,309 0.196,310 33.85,311 0.453,312 192,313 6.652,314 51.621,315 50,316 27.633,317 3.771,318 3.945,319 67507,320 21.683,321 16.152,322 247.019,323 32.212,324 3.085,325 3.085,326 0.79,327 0.161,328 0.114,329 1.587,330 2.392,331 1.414,332 1.377,333 1.587,335 257.168,336 1.414,337 6.471,338 6.467,339 8.031,340 8.031,341 14.514,342 2.998,343 8.987,344 8.04,345 4.161,346 4.333,347 4.321,348 4.394,349 4.275,350 4.27,351 5.132,352 5.308,353 4.329,354 4.219,355 4.215,356 5.055,357 5.201,358 4.332,359 4.262,360 4.247,361 5.148,362 5.325,363 4.23,364 4.285,365 4.235,366 5.109,367 5.33,368 4.21,369 4.136,370 0.246,371 11.581,372 38.197,373 6.496,374 1.358,375 20.316,376 11.421,377 104.163,378 16.27,379 1.872,380 13.698,381 222.496,382 16.757,383 1.68,384 39.026,385 12.545,386 15.029,387 1.636,388 32.243,389 12.59,390 14.827,391 1.78,392 37.744,393 13.495,394 16.338,395 1.718,396 38.045,397 13.606,398 17.993,399 0.252,400 0.591,401 0.74,402 0.837,403 0.871,404 0.885,405 0.873,406 -2.45,407 -2.48,408 -2.43,410 2,413 2,417 10,418 4,419 4,422 1,423 2,432 11,434 1,435 6,437 1,438 10,439 12,442 8,445 1,446 1,447 10,449 6,452 7,454 4,455 1,456 10,458 5,460 1,461 7,463 6,465 4,466 8,470 3,472 2,473 3,474 11,476 10,479 3,480 6,484 9,487 10,490 6,492 2,493 3,495 8,498 7,500 3,501 3,502 2,504 7,507 4.39,508 2.261,509 1.325,510 0.715,511 0.5,512 0.413,516 157.143,521 2.177,524 0.5,525 0.5,526 0.67,527 0.8,528 0.5,529 0.5,530 0.5,531 0.57,532 4.571,533 3.719,534 6.851,535 4.213,536 3.217,537 4.255,538 1.674,539 11.235,540 3.203,541 4.228,542 3.65,543 6.265,544 3.927,545 2.957,546 3.834,547 1.058,548 9.445,549 2.874,550 4.193,551 3.572,552 6.181,553 3.826,554 2.833,555 3.759,556 0.4,557 9.028,558 2.806,559 2.974,560 6.002,561 3.313,563 8.47,564 5.878,565 3.045,567 3.598,568 5.024,569 2.763,571 6.022,572 3.24,573 4.879,574 2.82,575 1.879,576 2.481,577 5.225,578 1.8,579 3.232,580 4.844,581 2.434,582 5.033,583 2.878,584 4.551,585 2.017,586 4.556,587 2.858,588 2.553,589 1.618,590 1.936,591 1.503,592 2.579,593 2.246,594 1.239,595 6.357} {0 CHEMBL88812,1 -0.124,2 103.297,3 48.75,4 0.681,5 9.936,6 3.779,7 1.108,8 2.002,9 1.116,10 -0.023,11 -0.087,12 4.256,13 5.993,14 6.635,15 6.393,16 6.271,17 0.751,18 0.518,19 0.89,20 1.617,21 1.522,22 257.915,23 1.152,24 197.109,25 1.078,26 167.473,27 0.909,28 76.373,29 81,30 2.816,31 1.826,32 2.715,33 1.745,34 1.684,35 4.517,36 3.423,37 1.104,38 38.133,39 0.97,40 1.516,41 0.466,42 1.114,43 1.394,44 6.387,45 99.833,46 1.826,47 1.745,48 6.465,49 116.773,50 689.792,51 220.706,52 652.564,53 863.27,54 602,55 612.099,56 2.303,57 2.303,58 3.882,59 0.646,60 0.087,61 1.139,62 1.126,63 -0.116,64 2.77,65 614.503,66 910.64,67 579,68 9,69 3.735,70 3.74,71 3.697,72 2.521,73 0.243,74 6.337,75 2.731,76 2.513,77 1.354,78 90.562,79 2,80 2.731,81 2.513,82 -1.3,83 90.562,84 3.806,85 3.84,86 3.873,87 1.968,88 2.014,89 1.002,90 1.822,91 125.423,92 0.45,93 4.169,94 4.244,95 3.838,96 3.721,97 5.463,98 3.747,99 4.669,100 4.768,101 4.152,102 4.999,103 5.139,104 4.403,105 5.057,106 5.204,107 3.992,108 6.055,109 5.061,110 8.391,111 26.343,112 11.724,113 1.29,114 31.644,115 132.341,116 59,117 3.616,118 46.4,119 2,120 2338,121 23.93,122 23.93,123 23.93,124 23.93,125 23.93,126 21.332,127 22.736,128 13.61,129 24.168,130 19.663,131 19.663,132 19.663,133 19.663,134 19.663,135 15.497,136 6.408,137 20.038,138 4.315,140 1101,141 3.808,142 367.902,143 502,144 3.976,145 3.71,146 2.652,147 2.995,148 3.51,149 2.528,150 2.885,151 3.48,152 2.46,153 2.471,154 2.638,155 2.575,156 1.79,157 1.936,158 1.911,159 4.47,160 1.846,161 3.471,162 1.775,163 2.5,164 1.698,165 1.019,166 1.5,167 2.296,168 1.534,169 2,170 1.183,171 1,172 2.24,173 1.336,174 1.954,175 0.991,176 1.086,177 2.275,178 0.944,179 16.467,180 0.457,181 23.25,182 7.304,183 0.974,184 7.5,185 5.111,186 0.529,187 0.334,188 20131,189 1.773,190 5.253,191 5.508,192 5.142,193 2460.31,194 9.03,195 38839.2,197 325.212,198 5.08,199 0.188,200 196.453,201 39.272,202 1.032,203 0.687,204 3.714,205 4.094,206 488.48,207 3.714,208 5.293,209 56,210 40,211 60,212 26,213 2,214 2,215 10,216 10,217 36,218 1,219 19,220 7.722,221 3.406,222 6.161,223 3.989,224 13.588,225 8.273,226 24.335,227 20.709,228 2.773,229 416.196,230 4.495,231 361.453,232 182.117,233 23.852,234 9.298,235 4.332,237 582.992,238 53,239 57.774,240 62.409,241 4.779,242 4.748,243 4.47,244 3.471,245 1.019,246 0.991,247 2.275,248 2.46,249 18866,250 34539,251 26.183,252 38.5,253 62.086,254 65.531,255 64.75,256 61.161,257 60.994,258 59.972,259 7.428,260 3.774,261 3.799,262 3.643,263 3.651,264 3.242,265 3.216,266 3.19,267 3.056,268 2.994,269 0.119,270 0.179,271 0.11,272 0.085,273 0.111,274 0.31,275 0.086,276 1.546,277 1.786,278 4.394,279 5.759,280 5.559,281 38.502,282 208.869,283 259.663,284 294.192,285 308.457,286 313.212,287 54.634,288 174,289 0.153,290 230.707,291 421.86,292 554.684,293 25.56,294 25.56,295 18.648,296 17.24,297 10.87,298 16.524,299 10.731,300 8.767,301 17.24,302 11.043,303 16.215,304 8.505,305 14.15,306 14.15,307 0.04,308 109.207,309 0.195,310 32.933,311 0.412,312 198,313 6.554,314 62.266,315 50,316 23.568,317 3.814,318 4.132,319 66892,320 21.25,321 16.215,322 262.573,323 28.892,324 2.912,325 2.912,326 0.969,327 -0.011,328 -0.071,329 1.617,330 2.314,331 1.341,332 1.296,333 1.617,335 239.63,336 1.341,337 6.475,338 6.467,339 8.253,340 8.253,341 13.944,342 2.197,343 4.827,344 8.723,345 4.138,346 4.272,347 4.286,348 4.404,349 4.193,350 4.236,351 4.96,352 5.078,353 4.351,354 4.115,355 4.154,356 4.881,357 5.016,358 4.191,359 4.088,360 4.083,361 4.909,362 5.085,363 4.082,364 4.059,365 4.026,366 4.853,367 5.061,368 3.946,369 3.916,370 0.273,371 8.366,372 42.216,373 4.883,374 1.234,375 14.924,376 8.747,377 117.764,378 12.596,379 1.613,380 11.809,381 205.086,382 12.052,383 1.441,384 27.004,385 10.521,386 10.376,387 1.378,388 24.425,389 10.355,390 10.972,391 1.461,392 27.129,393 10.572,394 12.097,395 1.352,396 28.998,397 10.462,398 12.881,399 0.261,400 0.603,401 0.749,402 0.849,403 0.89,404 0.904,405 0.828,406 -2.18,407 -2.22,408 -2.2,413 2,417 9,418 6,419 3,422 2,423 2,432 12,434 1,435 7,437 1,438 7,439 14,442 12,445 2,446 1,447 8,449 10,452 10,454 2,456 7,458 7,460 2,461 7,463 7,465 5,466 6,469 2,470 4,472 1,473 2,474 10,476 4,479 3,480 8,484 6,487 3,490 6,492 2,493 2,495 4,498 5,500 5,501 1,502 2,504 7,507 4.19,508 2.078,509 1.171,510 0.554,511 0.299,512 0.214,514 1,515 99.171,518 278.398,521 2.065,524 1,525 0.67,526 1,527 0.4,529 0.83,530 0.5,531 0.63,532 4.743,533 3.827,534 7.142,535 4.409,536 3.4,537 4.445,538 1.674,539 12.387,540 3.428,541 4.28,542 3.69,543 6.445,544 3.949,545 2.984,546 3.936,547 1.058,548 9.867,549 2.888,550 4.197,551 3.573,552 6.25,553 3.858,554 2.866,555 3.759,556 0.4,557 9.402,558 2.839,559 3.39,560 6.038,561 3.323,563 8.551,564 6.004,565 3.136,567 3.785,568 5.892,569 3.048,571 8.08,572 3.606,573 5.023,574 3.227,575 2.259,576 2.788,577 6.022,578 2.173,579 3.239,580 4.984,581 2.441,582 5.273,583 3.128,584 4.848,585 2.358,586 5.032,587 2.861,588 2.504,589 1.553,590 1.93,591 1.466,592 2.698,593 2.23,594 1.239,595 5.921} {0 CHEMBL88848,1 -0.081,2 74.868,3 44,4 0.628,5 8.391,6 3.768,7 1.107,8 2.011,9 1.105,10 0.009,11 -0.063,12 4.297,13 6.132,14 6.808,15 6.55,16 6.755,17 0.964,18 0.568,19 0.941,20 2.13,21 2.046,22 337.796,23 1.176,24 204.989,25 1.643,26 288.059,27 1.218,28 83.727,29 88,30 2.816,31 1.879,32 2.671,33 1.697,34 1.652,35 4.312,36 3.466,37 1.107,38 44.6,39 0.822,40 1.522,41 0.457,42 1.128,43 1.253,44 6.808,45 106.5,46 1.879,47 1.697,48 6.446,49 159.644,50 689.942,51 227.031,52 646.51,53 837.88,54 594,55 578.129,56 2.316,57 2.316,58 3.896,59 0.628,60 0.087,61 1.234,62 1.122,63 -0.099,64 2.699,65 576.003,66 843.25,67 542,68 6,69 3.747,70 3.744,71 3.706,72 2.767,73 0.267,74 6.444,75 2.738,76 2.545,77 1.128,78 111.497,79 4,80 2.738,81 2.545,82 -3.104,83 111.497,84 3.71,85 3.858,86 3.889,87 1.806,88 2.225,89 1.211,90 1.683,91 137.684,92 0.286,93 4.364,94 4.461,95 3.908,96 3.853,97 5.558,98 3.854,99 4.914,100 5.057,101 4.25,102 5.314,103 5.511,104 4.475,105 5.426,106 5.625,107 4.193,108 6.417,109 6.931,110 11.775,111 45.408,112 16.316,113 1.589,114 53.866,115 182.557,116 59,117 3.693,118 39.4,119 2,120 3031,121 25.758,122 25.758,123 25.758,124 25.758,125 25.758,126 23.72,127 29.563,128 15.075,129 26.033,130 20.663,131 20.663,132 20.663,133 20.663,134 20.663,135 17.44,136 7.107,137 21.103,138 4.381,140 1220,141 4.359,142 408.755,143 575,144 3.952,145 3.72,146 2.667,147 2.968,148 3.543,149 2.528,150 2.874,151 3.228,152 2.261,153 2.175,154 2.637,155 2.334,156 1.749,157 2.232,158 1.984,159 3.809,160 1.906,161 3.457,162 1.792,163 2.5,164 1.751,165 1.228,166 1.5,167 2.481,168 1.392,169 2.005,170 1.436,171 1,172 2.193,173 1.353,174 2,175 1,176 1.096,177 2.275,178 0.994,179 17.8,180 0.456,181 24.5,182 10.26,183 0.864,184 8,185 5.111,186 0.595,187 0.438,188 24103,189 1.794,190 5.491,191 5.615,192 5.257,193 2974.19,194 9.27,195 50745.9,197 436.632,198 5.195,199 0.19,200 219.091,201 47.557,202 1.02,203 0.641,204 3.761,205 4.094,206 540.62,207 3.761,208 5.313,209 71,210 42,211 74,212 28,213 8,214 8,215 11,216 11,217 39,218 1,219 21.167,220 8.583,221 2.066,222 9.486,223 3.97,224 14.812,225 8.231,226 26.929,227 22.769,228 2.731,229 588.362,230 4.686,231 382.578,232 196.131,233 28.867,234 12.815,235 6.904,237 728.155,238 52,239 72.403,240 80.109,241 4.779,242 4.741,243 3.809,244 3.457,245 1.228,246 1,247 2.275,248 2.261,249 23226,250 40877,251 27.164,252 45.523,253 63.332,254 66.552,255 65.932,256 62.703,257 62.572,258 61.284,259 7.428,260 3.811,261 3.854,262 3.674,263 3.673,264 3.32,265 3.361,266 3.258,267 3.23,268 3.106,269 0.108,270 0.164,271 0.101,272 0.077,273 0.1,274 0.271,275 0.077,276 1.655,277 1.87,278 4.443,279 5.771,280 5.683,281 44.378,282 264.154,283 343.348,284 389.877,285 398.632,286 402.632,287 70.458,288 203,289 0.167,290 270.063,291 496.43,292 650.714,293 28.104,294 28.104,295 21.26,296 18.651,297 12.811,298 17.853,299 12.659,300 10.382,301 18.651,302 13,303 17.083,304 10.006,305 14.012,306 14.012,307 0.054,308 118.248,309 0.192,310 35.29,311 0.449,312 202,313 6.741,314 89.37,315 66,316 32.82,317 3.779,318 4.034,319 74081,320 24.119,321 17.083,322 260.348,323 41.11,324 3.107,325 3.107,326 0.811,327 0.135,328 0.069,329 1.57,330 2.546,331 1.589,332 1.501,333 1.57,335 282.313,336 1.589,337 6.49,338 6.47,339 8.161,340 8.161,341 14.744,342 2.887,343 8.333,344 7.614,345 4.28,346 4.485,347 4.443,348 4.498,349 4.44,350 4.415,351 5.34,352 5.521,353 4.457,354 4.366,355 4.354,356 5.24,357 5.404,358 4.405,359 4.393,360 4.366,361 5.312,362 5.494,363 4.404,364 4.405,365 4.356,366 5.275,367 5.494,368 4.311,369 4.235,370 0.241,371 14.44,372 42.413,373 8.224,374 1.59,375 26.917,376 15.027,377 147.26,378 21.626,379 2.171,380 16.384,381 260.436,382 21.725,383 1.941,384 50.305,385 14.786,386 18.906,387 1.898,388 42.151,389 14.847,390 18.571,391 2.005,392 46.704,393 15.477,394 20.301,395 1.885,396 46.795,397 14.975,398 20.197,399 0.246,400 0.582,401 0.757,402 0.859,403 0.878,404 0.887,405 0.929,406 -2.88,407 -2.89,408 -2.79,410 6,411 2,413 2,417 6,418 3,419 3,422 1,423 3,429 1,431 1,432 13,433 1,434 1,435 7,437 2,438 9,439 14,440 2,442 11,445 1,446 1,447 10,449 8,450 2,452 9,453 1,454 3,455 1,456 10,458 5,459 2,460 2,461 9,463 7,465 8,466 10,470 3,472 2,473 1,474 9,475 2,476 11,477 2,479 3,480 8,482 2,483 2,484 10,487 10,488 1,490 9,492 2,493 4,495 8,498 7,499 2,500 1,501 3,502 2,504 7,507 4.579,508 2.429,509 1.314,510 0.659,511 0.535,512 0.479,516 166.443,521 2.301,524 0.25,525 0.5,526 0.5,527 0.7,528 1,529 0.33,530 0.5,531 0.54,532 4.542,533 3.876,534 6.888,535 4.238,536 3.237,537 4.206,538 2.341,539 11.389,540 3.24,541 4.2,542 3.704,543 6.407,544 3.95,545 2.974,546 3.759,547 1.674,548 9.73,549 2.907,550 4.145,551 3.624,552 6.242,553 3.884,554 2.896,555 3.445,556 1.277,557 9.371,558 2.858,559 3.572,560 6.024,561 3.15,562 1.058,563 8.562,564 5.901,565 3.043,566 0.4,567 3.603,568 5.32,569 2.769,571 6.073,572 3.402,573 5.023,574 3.077,575 2.073,576 2.543,577 6.003,578 2.058,579 3.232,580 4.879,581 2.481,582 5.225,583 2.922,584 4.586,585 1.967,586 4.731,587 2.832,588 2.615,589 1.639,590 1.846,591 1.596,592 2.566,593 2.247,594 1.239,595 5.102} {0 CHEMBL88962,1 -0.139,2 122.249,3 51.25,4 0.67,5 10.738,6 3.82,7 1.157,8 2.002,9 1.046,10 -0.078,11 -0.098,12 4.29,13 6.133,14 6.754,15 6.555,16 6.757,17 0.889,18 0.687,19 1.115,20 1.759,21 1.763,22 272.246,23 1.255,24 202.761,25 1.776,26 272.08,27 1.441,28 80.737,29 88.5,30 2.897,31 1.901,32 2.816,33 1.879,34 1.749,35 4.511,36 3.414,37 1.124,38 42.9,39 0.934,40 1.522,41 0.467,42 1.124,43 1.345,44 6.664,45 110,46 1.901,47 1.879,48 6.446,49 143.595,50 741.587,51 229.889,52 697.958,53 909.73,54 642,55 634.65,56 2.307,57 2.307,58 3.893,59 0.647,60 0.083,61 1.067,62 1.152,63 -0.08,64 2.829,65 633.905,66 925.88,67 595,68 7,69 3.804,70 3.803,71 3.717,72 2.983,73 0.261,74 6.38,75 2.733,76 2.523,77 1.314,78 106.237,79 2,80 2.733,81 2.523,82 -1.373,83 106.237,84 3.74,85 3.879,86 3.901,87 1.912,88 2.008,89 1,90 1.877,91 134.716,92 0.429,93 4.283,94 4.37,95 3.907,96 3.769,97 5.58,98 3.798,99 4.769,100 4.888,101 4.163,102 5.09,103 5.251,104 4.388,105 5.148,106 5.316,107 4.136,108 6.401,109 5.688,110 9.007,111 32.239,112 12.15,113 1.477,114 36.909,115 206.459,116 59,117 3.693,118 42.2,119 2,120 3079,121 25.706,122 25.706,123 25.706,124 25.706,125 25.706,126 22.916,127 29.892,128 15.075,129 26.073,130 20.689,131 20.689,132 20.689,133 20.689,134 20.689,135 16.43,136 7.148,137 21.297,138 4.379,140 1277,141 4.743,142 445.49,143 602,144 3.968,145 3.708,146 2.641,147 3.012,148 3.512,149 2.483,150 2.929,151 3.227,152 2.26,153 2.173,154 2.638,155 2.62,156 1.871,157 2.232,158 1.914,159 4.473,160 1.832,161 3.533,162 1.784,163 2.5,164 1.743,165 1.019,166 1.5,167 2.5,168 1.534,169 2,170 1.5,171 1,172 2.254,173 1.19,174 2,175 1,176 1.176,177 2.275,178 0.997,179 17.7,180 0.454,181 25.25,182 7.896,183 0.934,184 8.5,185 4.889,186 0.631,187 0.361,188 24733,189 1.793,190 5.414,191 5.5,192 5.255,193 3009.65,194 9.262,195 52006.9,197 384,198 5.195,199 0.202,200 220.043,201 50.452,202 1.031,203 0.664,204 3.761,205 4.094,206 535.55,207 3.761,208 5.313,209 64,210 42,211 67,212 27,213 2,214 2,215 12,216 12,217 39,218 1,219 21.167,220 8.556,221 2.778,222 8.834,223 4.025,224 14.683,225 8.321,226 26.132,227 21.33,228 2.821,229 505.964,230 4.743,231 378.619,232 192.131,233 28.07,234 12.274,235 6.738,237 685.49,238 55,239 65.971,240 71.947,241 4.779,242 4.722,243 4.473,244 3.533,245 1.019,246 1,247 2.275,248 2.26,249 23823,250 44243,251 27.164,252 42.483,253 63.848,254 66.352,255 65.768,256 63.015,257 62.88,258 61.052,259 7.428,260 3.809,261 3.854,262 3.646,263 3.657,264 3.324,265 3.298,266 3.242,267 3.083,268 3.039,269 0.108,270 0.163,271 0.1,272 0.077,273 0.1,274 0.269,275 0.075,276 1.55,277 1.798,278 4.443,279 5.771,280 5.494,281 42.292,282 244.383,283 306.436,284 346.49,285 352,286 352,287 70.56,288 209,289 0.163,290 258.483,291 471.31,292 622.458,293 28.104,294 28.104,295 20.404,296 18.634,297 11.586,298 17.744,299 11.439,300 9.399,301 18.634,302 11.8,303 17.211,304 8.739,305 13.78,306 13.78,307 0.042,308 118.685,309 0.192,310 35.469,311 0.433,312 202,313 6.607,314 79.815,315 67,316 35.604,317 3.794,318 4.148,319 84668,320 24.139,321 17.211,322 262.346,323 32.618,324 3.056,325 3.056,326 0.94,327 0.034,328 -0.014,329 1.66,330 2.411,331 1.421,332 1.397,333 1.66,335 282.313,336 1.421,337 6.49,338 6.47,339 8.118,340 8.118,341 15.436,342 1.879,343 3.53,344 8.368,345 4.151,346 4.28,347 4.28,348 4.438,349 4.248,350 4.273,351 5.13,352 5.264,353 4.491,354 4.276,355 4.307,356 5.146,357 5.288,358 4.41,359 4.332,360 4.329,361 5.221,362 5.396,363 4.406,364 4.298,365 4.279,366 5.12,367 5.323,368 4.12,369 4.085,370 0.323,371 10.886,372 46.958,373 6.014,374 1.41,375 19.289,376 10.408,377 136.619,378 14.337,379 1.757,380 12.268,381 210.327,382 14.46,383 1.708,384 34.43,385 12.144,386 13.475,387 1.772,388 34.046,389 13.469,390 15.012,391 1.858,392 40.114,393 13.895,394 17.048,395 1.607,396 39.521,397 12.691,398 15.638,399 0.263,400 0.604,401 0.757,402 0.856,403 0.87,404 0.87,405 0.843,406 -2.16,407 -2.2,408 -2.18,413 3,417 11,418 3,419 4,423 4,429 1,431 1,432 10,434 2,435 7,436 1,437 2,438 7,439 11,441 1,442 8,445 3,446 1,447 6,449 5,452 9,453 1,454 4,455 1,456 5,458 2,459 3,460 2,461 10,463 8,465 6,466 2,467 2,470 5,472 1,473 1,474 12,475 2,476 5,477 3,479 5,480 7,482 2,483 2,484 9,487 7,488 1,490 5,492 4,493 5,495 8,498 6,499 2,500 1,501 1,504 7,507 4.34,508 2.182,509 1.212,510 0.586,511 0.5,512 0.5,515 133.995,521 2.476,524 0.25,525 0.5,526 0.33,527 0.5,529 0.33,530 0.5,531 0.35,532 4.546,533 3.816,534 6.863,535 4.201,536 3.225,537 4.21,538 2.377,539 11.303,540 3.145,541 4.204,542 3.699,543 6.292,544 3.939,545 2.977,546 3.759,547 1.674,548 9.512,549 2.876,550 4.167,551 3.575,552 6.226,553 3.833,554 2.857,555 3.616,556 1.203,557 9.257,558 2.783,559 3.561,560 6.011,561 3.343,562 1.058,563 8.522,564 5.892,565 3.05,566 0.4,567 3.61,568 5.026,569 2.822,570 0.34,571 6.023,572 3.545,573 5.008,574 3.161,575 2.163,576 2.748,577 5.6,578 2.136,579 3.322,580 4.879,581 2.493,582 5.225,583 3.232,584 4.667,585 2.481,586 4.973,587 2.918,588 2.528,589 1.577,590 2.036,591 1.491,592 2.686,593 2.245,594 1.279,595 4.538} {0 CHEMBL89191,1 -0.151,2 103.297,3 50.5,4 0.639,5 10.438,6 3.816,7 1.167,8 2.008,9 1.046,10 0.018,11 -0.063,12 4.299,13 6.088,14 6.613,15 6.664,16 6.667,17 0.934,18 0.642,19 0.831,20 1.905,21 1.665,22 191.231,23 1.47,24 178.567,25 1.664,26 220.738,27 1.24,28 75.032,29 90,30 2.849,31 1.879,32 2.816,33 1.853,34 1.749,35 4.549,36 3.414,37 1.031,38 44.7,39 0.88,40 1.513,41 0.451,42 1.124,43 1.356,44 6.645,45 105.167,46 1.879,47 1.853,48 4.877,49 141.232,50 731.528,51 232.36,52 681.537,53 898.41,54 632,55 629.553,56 2.589,57 2.589,58 3.94,59 0.638,60 0.085,61 1.095,62 1.169,63 -0.056,64 2.781,65 632.093,66 925.27,67 591,68 9,69 3.772,70 3.779,71 3.71,72 2.434,73 0.276,74 6.385,75 2.737,76 2.529,77 1.263,78 110.432,79 2,80 2.737,81 2.529,82 -1.207,83 110.432,84 3.776,85 3.862,86 3.882,87 1.862,88 2.243,89 1.232,90 1.815,91 143.341,92 0.419,93 4.357,94 4.447,95 3.937,96 3.839,97 5.586,98 3.854,99 4.87,100 5.005,101 4.217,102 5.171,103 5.331,104 4.497,105 5.318,106 5.486,107 4.28,108 6.403,109 6.647,110 10.626,111 36.532,112 14.019,113 1.623,114 45.442,115 138.204,116 60,117 3.718,118 41.4,119 2,120 3194,121 26.792,122 26.792,123 26.792,124 26.792,125 26.792,126 24.222,127 31.84,128 15.617,129 27.405,130 21.027,131 21.027,132 21.027,133 21.027,134 21.027,135 16.927,136 7.187,137 21.818,138 4.406,140 1239,141 4.301,142 418.834,143 585,144 3.99,145 3.714,146 2.649,147 2.931,148 3.518,149 2.49,150 2.746,151 3.227,152 2.259,153 2.173,154 2.637,155 2.555,156 1.828,157 2.232,158 1.987,159 4.579,160 1.906,161 3.55,162 1.833,163 2.555,164 1.754,165 1.239,166 1.513,167 2.5,168 1.345,169 2.069,170 1.5,171 1.05,172 2.472,173 1.327,174 2,175 1,176 1.406,177 2.275,178 1,179 18.3,180 0.458,181 25.5,182 8.789,183 0.859,184 8,185 5.111,186 0.645,187 0.378,188 24766,189 1.802,190 5.24,191 5.336,192 5.294,193 3096.26,194 9.357,195 52929.7,197 429.05,198 5.234,199 0.186,200 225.018,201 47.05,202 1.022,203 0.654,204 3.784,205 4.111,206 550.61,207 3.784,208 5.333,209 70,210 43,211 73,212 29,213 4,214 4,215 11,216 11,217 40,218 3,219 21.667,220 9,221 2.912,222 9.655,223 4.025,224 15.012,225 8.129,226 27.298,227 22.133,228 2.629,229 530.762,230 4.693,231 401.061,232 194.877,233 29.361,234 13.154,235 6.762,237 723.375,238 55,239 71.52,240 78.694,241 4.796,242 4.732,243 4.579,244 3.55,245 1.239,246 1,247 2.275,248 2.259,249 23933,250 42851,251 27.857,252 45.761,253 63.97,254 67.486,255 67.7,256 63.315,257 63.346,258 61.113,259 7.426,260 3.812,261 3.848,262 3.673,263 3.674,264 3.32,265 3.303,266 3.144,267 3.196,268 3.088,269 0.107,270 0.162,271 0.099,272 0.076,273 0.1,274 0.273,275 0.075,276 1.655,277 1.869,278 4.466,279 5.79,280 16.609,281 44.851,282 261.362,283 337.501,284 366.785,285 373.54,286 377.54,287 73.147,288 203,289 0.174,290 273.801,291 497.55,292 659.834,293 28.811,294 28.811,295 21.97,296 19.227,297 12.321,298 18.264,299 12.071,300 9.986,301 19.227,302 12.563,303 17.072,304 9.173,305 14.531,306 14.531,307 0.044,308 122.78,309 0.189,310 35.785,311 0.474,312 206,313 6.704,314 60.474,315 69,316 37.632,317 3.777,318 4.126,319 78716,320 24.481,321 17.072,322 269.006,323 37.781,324 3.147,325 3.147,326 0.866,327 0.105,328 0.096,329 1.578,330 2.556,331 1.622,332 1.505,333 1.578,335 236.484,336 1.622,337 6.47,338 6.446,339 8.127,340 8.127,341 14.625,342 3.233,343 10.449,344 7.866,345 4.217,346 4.406,347 4.404,348 4.541,349 4.409,350 4.407,351 5.294,352 5.468,353 4.51,354 4.407,355 4.401,356 5.272,357 5.409,358 4.55,359 4.455,360 4.448,361 5.377,362 5.547,363 4.431,364 4.484,365 4.441,366 5.353,367 5.569,368 4.439,369 4.351,370 0.243,371 13.393,372 30.338,373 7.534,374 1.473,375 25.448,376 12.723,377 93.252,378 17.165,379 2.049,380 15.06,381 202.599,382 18.699,383 1.978,384 45.48,385 15.022,386 18.515,387 1.989,388 40.97,389 15.409,390 18.152,391 2.161,392 48.766,393 16.578,394 19.976,395 2.137,396 49.093,397 17.165,398 22.581,399 0.246,400 0.583,401 0.752,402 0.818,403 0.833,404 0.841,405 0.877,406 -2.12,407 -2.16,408 -2.15,410 2,412 2,413 2,417 9,418 4,419 5,422 1,423 2,432 9,434 1,435 10,437 1,438 8,439 11,442 9,445 1,446 1,447 8,449 4,451 3,452 11,454 3,455 1,456 8,458 5,460 5,461 7,463 2,465 2,466 6,470 7,472 6,473 1,474 9,476 9,479 3,480 10,484 6,487 10,490 6,491 2,493 1,495 8,498 7,500 7,501 1,502 2,504 7,507 4.552,508 2.396,509 1.308,510 0.889,511 0.793,512 0.736,516 171.002,521 2.125,524 0.5,525 0.67,526 0.5,527 0.8,528 1,529 0.5,530 0.5,531 0.64,532 4.621,533 3.738,534 6.968,535 4.265,536 3.273,537 4.309,538 1.674,539 11.729,540 3.245,541 4.32,542 3.671,543 6.45,544 3.949,545 2.979,546 3.983,547 1.058,548 9.883,549 2.888,550 4.197,551 3.572,552 6.241,553 3.881,554 2.902,555 3.759,556 0.86,557 9.379,558 2.847,559 3.094,560 6.019,561 3.337,562 0.86,563 8.548,564 5.893,565 3.045,566 0.4,567 3.599,568 5.19,569 2.764,571 6.118,572 3.355,573 5.024,574 2.972,575 2.061,576 2.604,577 6.023,578 1.867,579 3.259,580 4.922,581 2.481,582 5.154,583 3.232,584 4.841,585 2.45,586 5.104,587 2.879,588 2.624,589 1.656,590 1.949,591 1.6,592 2.617,593 2.252,594 1.252,595 5.367} {0 CHEMBL89210,1 -0.108,2 85.286,3 51.75,4 0.682,5 10.549,6 3.822,7 1.113,8 2.002,9 1.083,10 -0.047,11 -0.097,12 4.322,13 6.172,14 6.641,15 6.665,16 6.755,17 0.836,18 0.743,19 1.334,20 1.714,21 1.669,22 264.22,23 1.626,24 251.582,25 1.896,26 312.139,27 1.466,28 89.785,29 91.5,30 2.86,31 1.912,32 2.817,33 1.879,34 1.78,35 4.606,36 3.423,37 1.213,38 44.333,39 0.998,40 1.544,41 0.485,42 1.12,43 1.392,44 6.935,45 115.833,46 1.912,47 1.879,48 6.467,49 160.118,50 793.494,51 237.29,52 740.205,53 960.51,54 680,55 666.487,56 2.48,57 2.48,58 4.129,59 0.631,60 0.087,61 1.104,62 1.102,63 -0.101,64 2.861,65 663.601,66 971.62,67 623,68 9,69 3.776,70 3.783,71 3.728,72 3,73 0.26,74 6.464,75 2.743,76 2.535,77 1.294,78 102.698,79 2,80 2.743,81 2.535,82 -1.201,83 102.698,84 3.87,85 3.87,86 3.889,87 1.909,88 2.145,89 1.132,90 1.932,91 136.683,92 0.419,93 4.302,94 4.371,95 3.93,96 3.795,97 5.621,98 3.828,99 4.787,100 4.885,101 4.197,102 5.116,103 5.26,104 4.439,105 5.158,106 5.308,107 4.185,108 6.393,109 6.222,110 10.101,111 32.874,112 13.013,113 1.784,114 37.048,115 227.111,116 61,117 3.717,118 43.1,119 2,120 3310,121 26.206,122 26.206,123 26.206,124 26.206,125 26.206,126 23.377,127 26.999,128 15.201,129 26.561,130 21.145,131 21.145,132 21.145,133 21.145,134 21.145,135 16.758,136 7.174,137 21.75,138 4.402,140 1357,141 4.637,142 441.008,143 642,144 3.993,145 3.725,146 2.674,147 3.059,148 3.527,149 2.501,150 2.946,151 3.229,152 2.261,153 2.175,154 2.737,155 2.637,156 1.811,157 2.407,158 2.232,159 4.957,160 1.913,161 4.416,162 1.816,163 2.573,164 1.728,165 1.156,166 1.518,167 2.5,168 1.473,169 2.03,170 1.5,171 1.023,172 2.251,173 1.327,174 2,175 1,176 1.166,177 2.275,178 1,179 18.067,180 0.452,181 25.25,182 8.496,183 0.975,184 9,185 5.333,186 0.735,187 0.331,188 26408,189 1.799,190 5.353,191 5.538,192 5.291,193 3205.94,194 9.332,195 56507.7,197 391.454,198 5.225,199 0.209,200 227.657,201 53.463,202 1.035,203 0.664,204 3.784,205 4.127,206 551.54,207 3.784,208 5.342,209 65,210 43,211 68,212 28,213 5,214 5,215 12,216 12,217 40,218 2,219 22,220 8.75,221 3.24,222 9.067,223 4.043,224 15.1,225 8.396,226 26.686,227 21.924,228 2.896,229 559.647,230 4.796,231 392.618,232 202.877,233 29.045,234 12.487,235 6.804,237 711.065,238 56,239 67.305,240 72.784,241 4.812,242 4.759,243 4.957,244 4.416,245 1.156,246 1,247 2.275,248 2.261,249 25558,250 48615,251 27.57,252 43.142,253 65.161,254 68.204,255 67.997,256 64.432,257 64.292,258 62.448,259 7.428,260 3.822,261 3.848,262 3.72,263 3.715,264 3.332,265 3.319,266 3.253,267 3.073,268 3.01,269 0.107,270 0.162,271 0.099,272 0.076,273 0.1,274 0.271,275 0.075,276 1.548,277 1.795,278 4.466,279 5.802,280 10.587,281 43.206,282 243.592,283 307.05,284 347.944,285 359.944,286 365.454,287 73.456,288 220,289 0.162,290 262.479,291 484.19,292 632.209,293 28.974,294 28.974,295 20.865,296 19.045,297 11.916,298 18.123,299 11.773,300 9.655,301 19.045,302 12.129,303 17.736,304 9.053,305 14.264,306 14.264,307 0.043,308 121.597,309 0.19,310 36.225,311 0.428,312 208,313 6.691,314 100.36,315 85,316 29.76,317 3.794,318 4.509,319 94773,320 26.23,321 17.736,322 271.358,323 35.098,324 3.459,325 3.459,326 0.99,327 -0.002,328 -0.04,329 1.58,330 2.504,331 1.548,332 1.47,333 1.58,335 335.996,336 1.548,337 6.491,338 6.471,339 8.148,340 8.148,341 16.05,342 3.504,343 12.281,344 8.485,345 4.18,346 4.296,347 4.311,348 4.476,349 4.256,350 4.291,351 5.114,352 5.236,353 4.464,354 4.282,355 4.312,356 5.153,357 5.278,358 4.472,359 4.335,360 4.346,361 5.226,362 5.382,363 4.389,364 4.325,365 4.302,366 5.156,367 5.363,368 4.178,369 4.139,370 0.39,371 10.773,372 61.666,373 6.123,374 1.331,375 19.022,376 10.902,377 178.166,378 14.557,379 1.711,380 12.858,381 253.943,382 14.399,383 1.647,384 32.893,385 12.678,386 13.279,387 1.73,388 33.529,389 13.695,390 14.752,391 1.836,392 39.035,393 14.591,394 16.749,395 1.684,396 41.013,397 13.965,398 17.338,399 0.249,400 0.591,401 0.745,402 0.844,403 0.873,404 0.887,405 0.846,406 -1.95,407 -2,408 -2,410 3,413 1,417 9,418 4,419 5,422 1,423 3,429 1,431 1,432 10,434 1,435 8,436 1,437 2,438 10,439 12,441 1,442 9,445 2,447 9,449 4,451 1,452 10,454 4,455 1,456 9,458 6,459 2,460 1,461 11,463 5,465 3,466 10,467 1,470 5,471 1,472 3,473 3,474 9,475 1,476 14,477 2,479 4,480 9,482 2,483 1,484 7,487 10,490 4,492 2,493 6,494 2,495 7,496 2,497 2,498 9,500 5,501 2,502 4,504 7,505 1,507 4.442,508 2.275,509 1.299,510 0.669,511 0.485,512 0.4,515 132.385,521 2.503,524 0.25,525 0.33,526 0.33,527 0.5,529 0.33,530 0.5,531 0.32,532 4.613,533 3.734,534 6.952,535 4.257,536 3.263,537 4.3,538 2.423,539 11.633,540 3.24,541 4.321,542 3.678,543 6.431,544 3.961,545 2.992,546 3.985,547 1.674,548 9.817,549 2.897,550 4.198,551 3.619,552 6.25,553 3.885,554 2.907,555 3.759,556 1.058,557 9.398,558 2.849,559 3.572,560 6.019,561 3.335,562 0.922,563 8.548,564 5.899,565 3.048,567 3.608,568 5.094,569 2.791,571 6.023,572 3.559,573 5.023,574 3.212,575 2.24,576 2.736,577 5.88,578 2.152,579 3.272,580 4.879,581 2.502,582 5.225,583 3.24,584 4.844,585 2.481,586 5.015,587 3.232,588 2.816,589 1.816,590 2.435,591 1.749,592 2.769,593 2.33,594 1.342,595 6.328} {0 CHEMBL89280,1 -0.093,2 85.286,3 50.5,4 0.668,5 9.985,6 3.829,7 1.084,8 2.002,9 1.113,10 -0.032,11 -0.124,12 4.228,13 5.998,14 6.644,15 6.465,16 6.506,17 0.764,18 0.455,19 0.822,20 1.641,21 1.479,22 277.37,23 1.075,24 199.404,25 1.211,26 225.42,27 0.978,28 78.389,29 83,30 2.817,31 1.879,32 2.816,33 1.817,34 1.749,35 4.511,36 3.414,37 1.069,38 39.433,39 0.922,40 1.536,41 0.48,42 1.116,43 1.405,44 6.393,45 104.667,46 1.879,47 1.817,48 6.466,49 139.966,50 689.519,51 216.012,52 658.222,53 860.83,54 604,55 603.774,56 2.275,57 2.275,58 3.87,59 0.622,60 0.09,61 1.216,62 1.067,63 -0.14,64 2.86,65 607.731,66 888.07,67 571,68 9,69 3.792,70 3.798,71 3.728,72 2.669,73 0.264,74 6.338,75 2.742,76 2.533,77 1.365,78 94.586,79 2,80 2.742,81 2.533,82 -1.141,83 94.586,84 3.697,85 3.873,86 3.892,87 1.943,88 2.03,89 1.023,90 1.81,91 129.723,92 0.45,93 4.198,94 4.272,95 3.839,96 3.746,97 5.526,98 3.764,99 4.678,100 4.779,101 4.142,102 5.025,103 5.178,104 4.365,105 5.083,106 5.239,107 3.988,108 6.165,109 5.452,110 9.047,111 28.999,112 12.25,113 1.386,114 33.96,115 173.879,116 57,117 3.642,118 45.8,119 2,120 2631,121 24.507,122 24.507,123 24.507,124 24.507,125 24.507,126 21.794,127 24.414,128 14.088,129 24.755,130 19.589,131 19.589,132 19.589,133 19.589,134 19.589,135 15.321,136 6.523,137 20.019,138 4.328,140 1162,141 4.183,142 404.818,143 546,144 4.001,145 3.726,146 2.678,147 2.998,148 3.528,149 2.512,150 2.923,151 3.228,152 2.26,153 2.175,154 2.668,155 2.637,156 1.796,157 2.232,158 2.139,159 4.417,160 1.913,161 3.458,162 1.816,163 2.533,164 1.728,165 1.019,166 1.5,167 2.5,168 1.344,169 2,170 1.173,171 1,172 2.25,173 1.253,174 1.958,175 0.948,176 1.082,177 2.259,178 0.945,179 16.967,180 0.459,181 23,182 7.703,183 0.94,184 8,185 5.111,186 0.575,187 0.296,188 21471,189 1.779,190 5.234,191 5.382,192 5.181,193 2668.62,194 9.105,195 44151.1,197 347.076,198 5.115,199 0.2,200 205.307,201 45.042,202 1.028,203 0.682,204 3.714,205 4.06,206 502.51,207 3.714,208 5.273,209 59,210 40,211 62,212 27,213 5,214 5,215 10,216 10,217 37,218 1,219 20.167,220 8.167,221 3.263,222 7.677,223 4.007,224 13.92,225 8.329,226 24.815,227 20.581,228 2.829,229 457.277,230 4.571,231 355.591,232 182.75,233 26.024,234 10.915,235 5.535,237 648.796,238 54,239 60.658,240 65.824,241 4.745,242 4.704,243 4.417,244 3.458,245 1.019,246 0.948,247 2.259,248 2.26,249 20653,250 38314,251 25.778,252 40.261,253 61.889,254 65.6,255 63.717,256 59.92,257 59.756,258 58.427,259 7.426,260 3.823,261 3.853,262 3.721,263 3.715,264 3.254,265 3.198,266 3.168,267 3.071,268 3.009,269 0.116,270 0.174,271 0.107,272 0.082,273 0.108,274 0.291,275 0.081,276 1.548,277 1.795,278 4.394,279 5.733,280 5.533,281 40.029,282 224.508,283 273.527,284 308.811,285 317.566,286 323.076,287 65.067,288 191,289 0.165,290 244.765,291 448.88,292 588.987,293 26.69,294 26.69,295 19.341,296 17.689,297 11.171,298 16.995,299 11.014,300 9.055,301 17.689,302 11.329,303 16.173,304 8.532,305 13.673,306 13.673,307 0.043,308 111.752,309 0.197,310 33.956,311 0.438,312 194,313 6.654,314 67.283,315 66,316 25.962,317 3.798,318 4.129,319 73233,320 23.296,321 16.173,322 251.159,323 30.491,324 2.81,325 2.81,326 0.913,327 0.045,328 -0.037,329 1.603,330 2.33,331 1.342,332 1.315,333 1.603,335 257.168,336 1.342,337 6.49,338 6.471,339 8.145,340 8.145,341 14.757,342 3.73,343 13.914,344 8.517,345 4.141,346 4.264,347 4.265,348 4.403,349 4.192,350 4.227,351 4.999,352 5.125,353 4.356,354 4.166,355 4.194,356 4.967,357 5.104,358 4.282,359 4.209,360 4.2,361 5.046,362 5.214,363 4.182,364 4.2,365 4.153,366 4.976,367 5.205,368 4.024,369 3.965,370 0.265,371 9.332,372 49.233,373 5.439,374 1.226,375 16.087,376 9.907,377 133.306,378 13.826,379 1.654,380 11.964,381 235.943,382 12.963,383 1.509,384 29.343,385 10.985,386 11.185,387 1.513,388 27.068,389 11.489,390 12.453,391 1.633,392 31.474,393 12.54,394 14.421,395 1.5,396 34.732,397 12.089,398 15.509,399 0.257,400 0.609,401 0.742,402 0.838,403 0.861,404 0.876,405 0.85,406 -2.38,407 -2.41,408 -2.37,410 3,417 9,418 5,419 4,422 1,423 3,432 12,434 1,435 7,437 1,438 10,439 13,442 11,445 1,447 10,449 6,452 9,454 3,455 1,456 9,458 6,460 2,461 11,463 6,465 3,466 12,470 2,472 1,473 3,474 8,476 15,479 3,480 8,482 2,484 5,487 10,490 7,492 2,493 6,495 7,498 7,500 3,502 2,504 7,507 4.279,508 2.077,509 1.247,510 0.649,511 0.5,512 0.407,514 1,515 121.665,521 2.358,524 0.75,525 0.67,526 0.83,527 0.3,529 0.67,530 0.5,531 0.53,532 4.62,533 4.08,534 6.951,535 4.261,536 3.262,537 4.31,538 2.035,539 11.626,540 3.256,541 4.339,542 3.718,543 6.429,544 3.963,545 2.991,546 4.007,547 1.674,548 9.803,549 2.907,550 4.199,551 3.648,552 6.25,553 3.888,554 2.904,555 3.759,556 1.058,557 9.396,558 2.86,559 3.572,560 6.019,561 3.339,563 8.547,564 5.899,565 3.049,567 3.613,568 5.047,569 2.793,571 6.022,572 3.575,573 5.023,574 2.952,575 1.98,576 2.697,577 5.62,578 1.921,579 3.24,580 4.879,581 2.481,582 5.225,583 3.232,584 4.844,585 2.435,586 5.009,587 2.913,588 2.504,589 1.548,590 1.934,591 1.47,592 2.763,593 2.151,594 1.157,595 6.301} {0 CHEMBL89355,1 -0.1,2 85.286,3 54.5,4 0.672,5 10.913,6 3.867,7 1.105,8 2.002,9 1.127,10 -0.023,11 -0.103,12 4.367,13 6.115,14 6.694,15 6.607,16 6.614,17 0.971,18 0.601,19 0.944,20 1.833,21 1.654,22 242.327,23 1.346,24 187.647,25 1.454,26 202.155,27 1.434,28 80.594,29 92.5,30 2.998,31 2.027,32 2.817,33 1.879,34 1.797,35 4.844,36 3.694,37 1.227,38 44.333,39 0.994,40 1.516,41 0.472,42 1.126,43 1.47,44 7.052,45 110.833,46 2.027,47 1.879,48 6.446,49 135.835,50 776.454,51 248.729,52 737.375,53 981.9,54 680,55 716.47,56 2.802,57 2.802,58 4.218,59 0.634,60 0.085,61 1.2,62 1.079,63 -0.157,64 2.861,65 714.635,66 1045.02,67 671,68 10,69 3.799,70 3.809,71 3.736,72 2.603,73 0.228,74 6.39,75 2.758,76 2.636,77 1.329,78 112.618,79 2,80 2.758,81 2.636,82 -1.144,83 112.618,84 4.085,85 3.9,86 3.925,87 1.966,88 2.263,89 1.243,90 1.939,91 144.636,92 0.511,93 4.327,94 4.417,95 3.973,96 3.827,97 5.62,98 3.854,99 4.815,100 4.938,101 4.238,102 5.109,103 5.269,104 4.455,105 5.179,106 5.339,107 4.245,108 6.427,109 5.93,110 9.608,111 31.614,112 12.481,113 1.499,114 36.794,115 182.43,116 65,117 3.741,118 42.4,119 2,120 3425,121 27.154,122 27.154,123 27.154,124 27.154,125 27.154,126 23.949,127 24.252,128 15.606,129 27.472,130 22.139,131 22.139,132 22.139,133 22.139,134 22.139,135 17.226,136 7.365,137 22.691,138 4.436,140 1432,141 4.183,142 443.268,143 660,144 4.068,145 3.745,146 2.7,147 2.95,148 3.617,149 2.585,150 2.792,151 3.469,152 2.491,153 2.421,154 2.637,155 2.591,156 1.964,157 2.232,158 2.177,159 5.011,160 1.913,161 4.438,162 1.816,163 2.711,164 1.728,165 1.303,166 1.744,167 2.5,168 1.404,169 2.067,170 1.5,171 1.057,172 2.49,173 1.293,174 2.029,175 1.018,176 1.413,177 2.419,178 1.023,179 18.667,180 0.455,181 26,182 8.704,183 0.931,184 9,185 5.556,186 0.745,187 0.352,188 29293,189 1.804,190 5.351,191 5.525,192 5.328,193 3367.34,194 9.404,195 59863.6,197 398.93,198 5.269,199 0.2,200 234.43,201 53.086,202 1.03,203 0.671,204 3.829,205 4.19,206 559.58,207 3.829,208 5.398,209 66,210 45,211 70,212 28,213 5,214 5,215 12,216 13,217 41,218 1,219 21.833,220 8.861,221 4.021,222 8.036,223 4.103,224 15.404,225 8.203,226 27.695,227 22.977,228 2.703,229 492.59,230 4.903,231 419.931,232 209.66,233 28.238,234 11.668,235 5.929,237 698.693,238 59.5,239 67.963,240 74.319,241 4.875,242 4.828,243 5.011,244 4.438,245 1.303,246 1.018,247 2.419,248 2.491,249 27589,250 50096,251 29.361,252 44.278,253 69.124,254 71.421,255 71.75,256 68.211,257 68.019,258 66.329,259 7.426,260 3.832,261 3.872,262 3.722,263 3.716,264 3.332,265 3.319,266 3.253,267 3.078,268 3.011,269 0.103,270 0.156,271 0.095,272 0.073,273 0.097,274 0.263,275 0.073,276 1.548,277 1.795,278 4.511,279 5.861,280 5.593,281 44.093,282 258.698,283 317.871,284 353.156,285 364.665,286 370.175,287 66.582,288 227,289 0.142,290 267.347,291 475.92,292 644.086,293 29.258,294 29.258,295 21.683,296 19.617,297 12.38,298 18.667,299 12.186,300 10.036,301 19.617,302 12.6,303 18.347,304 9.522,305 15.402,306 15.402,307 0.041,308 124.982,309 0.185,310 36.864,311 0.377,312 220,313 6.68,314 60.296,315 65,316 24.51,317 3.944,318 4.515,319 95694,320 24.868,321 18.347,322 290.874,323 36.001,324 3.523,325 3.523,326 0.938,327 0.033,328 -0.032,329 1.706,330 2.504,331 1.549,332 1.47,333 1.706,335 257.168,336 1.549,337 6.471,338 6.467,339 8.252,340 8.252,341 16.098,342 3.527,343 12.437,344 8.478,345 4.224,346 4.339,347 4.346,348 4.516,349 4.299,350 4.336,351 5.128,352 5.257,353 4.531,354 4.303,355 4.342,356 5.14,357 5.28,358 4.495,359 4.367,360 4.37,361 5.229,362 5.401,363 4.401,364 4.371,365 4.335,366 5.198,367 5.42,368 4.215,369 4.173,370 0.343,371 10.893,372 42.356,373 6.196,374 1.53,375 19.58,376 11.018,377 116.642,378 14.566,379 1.848,380 12.343,381 216.849,382 14.049,383 1.781,384 32.732,385 11.606,386 12.487,387 1.865,388 31.869,389 12.67,390 14.381,391 1.977,392 37.672,393 14.183,394 17.094,395 1.808,396 42.835,397 13.614,398 17.69,399 0.267,400 0.612,401 0.752,402 0.836,403 0.863,404 0.876,405 0.84,406 -3.6,407 -3.58,408 -3.41,410 3,412 1,417 9,418 5,419 4,420 1,422 1,423 2,428 3,432 12,434 4,435 8,437 1,438 10,439 13,442 15,445 1,447 10,449 6,452 14,454 3,455 1,456 9,458 6,460 3,461 15,463 7,465 3,466 12,469 2,470 6,472 3,473 3,474 8,476 15,479 3,480 10,482 4,484 5,487 10,490 12,491 4,492 2,493 6,495 7,498 9,500 3,502 2,504 7,507 4.338,508 2.125,509 1.228,510 0.694,511 0.519,512 0.436,515 245.945,521 2.49,524 0.5,525 0.67,526 0.67,527 0.4,529 0.5,530 0.5,531 0.46,532 4.643,533 3.729,534 7.004,535 4.29,536 3.293,537 4.343,538 1.674,539 11.855,540 3.281,541 4.391,542 3.669,543 6.538,544 4.002,545 3.028,546 4.083,547 1.058,548 10.193,549 2.946,550 4.199,551 3.572,552 6.254,553 3.917,554 2.943,555 3.759,557 9.425,558 2.873,559 3.063,560 6.032,561 3.618,563 8.605,564 5.92,565 3.321,567 3.788,568 5.781,569 3.048,571 7.74,572 3.607,573 5.024,574 3.228,575 2.26,576 2.791,577 6.022,578 2.175,579 3.37,580 5.009,581 2.648,582 5.774,583 3.24,584 4.879,585 2.481,586 5.225,587 3.232,588 2.816,589 1.818,590 2.435,591 1.749,592 2.783,593 2.333,594 1.346,595 5.745} {0 CHEMBL89384,1 -0.096,2 85.286,3 53.75,4 0.683,5 10.799,6 3.86,7 1.094,8 2.002,9 1.092,10 -0.035,11 -0.131,12 4.335,13 6.087,14 6.687,15 6.596,16 6.568,17 0.93,18 0.594,19 0.952,20 1.741,21 1.695,22 250.053,23 1.39,24 199.905,25 1.508,26 215.723,27 1.316,28 78.754,29 90.5,30 2.817,31 1.879,32 2.816,33 1.821,34 1.749,35 4.538,36 3.423,37 1.121,38 43.033,39 0.992,40 1.489,41 0.445,42 1.125,43 1.467,44 6.902,45 109.333,46 1.879,47 1.821,48 6.446,49 131.174,50 765.142,51 241.702,52 727,53 965.08,54 670,55 699.66,56 2.489,57 2.489,58 4.121,59 0.631,60 0.085,61 1.187,62 1.065,63 -0.132,64 2.861,65 698.193,66 1020.65,67 656,68 10,69 3.798,70 3.807,71 3.733,72 2.611,73 0.229,74 6.353,75 2.753,76 2.585,77 1.344,78 108.535,79 2,80 2.753,81 2.585,82 -1.143,83 108.535,84 3.868,85 3.895,86 3.917,87 1.963,88 2.155,89 1.145,90 1.932,91 139.739,92 0.523,93 4.288,94 4.376,95 3.948,96 3.793,97 5.603,98 3.825,99 4.764,100 4.875,101 4.21,102 5.068,103 5.222,104 4.425,105 5.144,106 5.299,107 4.198,108 6.342,109 5.592,110 9.255,111 29.47,112 12.405,113 1.524,114 34.908,115 165.323,116 63,117 3.717,118 42.9,119 2,120 3214,121 26.706,122 26.706,123 26.706,124 26.706,125 26.706,126 23.526,127 21.09,128 15.469,129 27.013,130 21.656,131 21.656,132 21.656,133 21.656,134 21.656,135 16.815,136 7.287,137 22.177,138 4.414,140 1352,141 4.123,142 432.039,143 621,144 4.029,145 3.739,146 2.694,147 2.946,148 3.578,149 2.559,150 2.754,151 3.377,152 2.417,153 2.311,154 2.637,155 2.5,156 1.799,157 2.232,158 1.913,159 4.501,160 1.816,161 4.237,162 1.776,163 2.59,164 1.728,165 1.161,166 1.558,167 2.5,168 1.341,169 2.03,170 1.5,171 1.023,172 2.305,173 1.253,174 2,175 1,176 1.21,177 2.284,178 1,179 18.167,180 0.454,181 25.25,182 8.424,183 0.948,184 8,185 5.333,186 0.646,187 0.342,188 27572,189 1.798,190 5.326,191 5.509,192 5.293,193 3178.98,194 9.332,195 55497.9,197 376.569,198 5.24,199 0.182,200 226.992,201 50.785,202 1.033,203 0.675,204 3.807,205 4.159,206 545.55,207 3.807,208 5.371,209 63,210 44,211 67,212 27,213 5,214 5,215 12,216 13,217 40,218 1,219 21,220 8.694,221 3.952,222 7.799,223 4.086,224 15.017,225 8.233,226 26.914,227 22.391,228 2.733,229 457.277,230 4.854,231 405.653,232 202.877,233 27.275,234 11.438,235 5.703,237 669.87,238 58.5,239 65.08,240 70.904,241 4.844,242 4.799,243 4.501,244 4.237,245 1.161,246 1,247 2.284,248 2.417,249 25879,250 47682,251 28.956,252 42.517,253 67.305,254 69.404,255 69.255,256 66.367,257 66.184,258 64.622,259 7.426,260 3.83,261 3.869,262 3.722,263 3.716,264 3.331,265 3.319,266 3.253,267 3.073,268 3.01,269 0.105,270 0.159,271 0.097,272 0.075,273 0.099,274 0.269,275 0.075,276 1.548,277 1.795,278 4.489,279 5.832,280 5.58,281 42.567,282 248.391,283 300.265,284 335.549,285 347.059,286 352.569,287 64.112,288 217,289 0.143,290 257.755,291 458.62,292 620.681,293 28.388,294 28.388,295 20.736,296 19.223,297 11.991,298 18.303,299 11.859,300 9.746,301 19.223,302 12.2,303 17.713,304 9.155,305 15.067,306 15.067,307 0.041,308 122.514,309 0.186,310 36.145,311 0.379,312 214,313 6.663,314 64.519,315 50,316 22.01,317 3.863,318 4.464,319 92651,320 22.709,321 17.713,322 282.486,323 34.278,324 3.453,325 3.453,326 0.946,327 0.023,328 -0.043,329 1.723,330 2.504,331 1.547,332 1.47,333 1.723,335 257.168,336 1.547,337 6.471,338 6.467,339 8.226,340 8.226,341 15.525,342 3.321,343 11.027,344 8.66,345 4.196,346 4.307,347 4.313,348 4.5,349 4.265,350 4.308,351 5.111,352 5.24,353 4.509,354 4.27,355 4.312,356 5.104,357 5.247,358 4.457,359 4.309,360 4.318,361 5.165,362 5.336,363 4.336,364 4.293,365 4.263,366 5.106,367 5.33,368 4.131,369 4.096,370 0.365,371 9.951,372 46.709,373 5.592,374 1.453,375 17.035,376 10.166,377 122.655,378 14.171,379 1.774,380 12.074,381 222.948,382 13.376,383 1.741,384 31.545,385 11.331,386 11.862,387 1.784,388 30.423,389 12.066,390 13.418,391 1.846,392 34.946,393 13.069,394 15.262,395 1.673,396 38.772,397 12.471,398 16.39,399 0.271,400 0.621,401 0.751,402 0.839,403 0.868,404 0.881,405 0.832,406 -3.41,407 -3.39,408 -3.24,410 3,417 9,418 5,419 4,420 1,422 1,423 2,428 1,430 2,432 12,434 3,435 8,437 2,438 10,439 13,442 14,445 1,447 11,449 6,452 12,454 3,455 1,456 11,458 6,460 3,461 14,463 7,465 4,466 12,469 1,470 4,472 3,473 4,474 10,476 15,479 3,480 10,482 4,484 5,487 10,490 10,491 2,492 4,493 8,495 7,498 8,500 3,502 3,504 7,507 4.255,508 2.035,509 1.211,510 0.651,511 0.468,512 0.381,515 239.221,521 2.499,524 0.25,525 0.5,526 0.5,527 0.1,529 0.33,530 0.5,531 0.31,532 4.64,533 3.729,534 7.003,535 4.288,536 3.291,537 4.338,538 1.674,539 11.849,540 3.279,541 4.38,542 3.669,543 6.535,544 3.995,545 3.022,546 4.068,547 1.058,548 10.174,549 2.94,550 4.199,551 3.572,552 6.254,553 3.914,554 2.939,555 3.759,557 9.423,558 2.872,559 3.052,560 6.03,561 3.461,563 8.594,564 5.916,565 3.286,567 3.771,568 5.735,569 3.048,571 7.516,572 3.606,573 5.023,574 3.227,575 2.259,576 2.789,577 6.022,578 2.174,579 3.24,580 4.879,581 2.481,582 5.225,583 3.232,584 4.844,585 2.437,586 5.012,587 3.122,588 2.665,589 1.683,590 2.376,591 1.648,592 2.769,593 2.33,594 1.342,595 6.678} {0 CHEMBL89591,1 -0.116,2 85.286,3 54.5,4 0.672,5 10.966,6 3.869,7 1.12,8 2.002,9 1.075,10 -0.039,11 -0.128,12 4.365,13 6.103,14 6.694,15 6.664,16 6.612,17 0.971,18 0.598,19 0.921,20 1.845,21 1.665,22 235.09,23 1.393,24 199.363,25 1.588,26 224.169,27 1.313,28 79.774,29 92.5,30 2.817,31 1.879,32 2.816,33 1.842,34 1.774,35 4.844,36 3.691,37 1.21,38 44.333,39 1.007,40 1.516,41 0.462,42 1.126,43 1.473,44 7.048,45 110.833,46 1.879,47 1.842,48 6.446,49 137.001,50 776.454,51 248.396,52 737.848,53 981.88,54 680,55 716.47,56 2.743,57 2.743,58 4.138,59 0.634,60 0.089,61 1.164,62 1.086,63 -0.117,64 2.861,65 715.296,66 1044.82,67 671,68 10,69 3.803,70 3.813,71 3.736,72 2.594,73 0.229,74 6.39,75 2.769,76 2.675,77 1.329,78 112.618,79 2,80 2.769,81 2.675,82 -1.143,83 112.618,84 3.9,85 3.904,86 3.926,87 1.966,88 2.164,89 1.153,90 1.933,91 147.262,92 0.511,93 4.327,94 4.417,95 3.973,96 3.827,97 5.624,98 3.854,99 4.813,100 4.936,101 4.241,102 5.113,103 5.27,104 4.468,105 5.203,106 5.366,107 4.271,108 6.418,109 5.93,110 9.701,111 31.439,112 12.743,113 1.534,114 37.739,115 161.927,116 65,117 3.741,118 42.4,119 2,120 3396,121 27.206,122 27.206,123 27.206,124 27.206,125 27.206,126 23.973,127 24.252,128 15.629,129 27.536,130 22.123,131 22.123,132 22.123,133 22.123,134 22.123,135 17.205,136 7.337,137 22.691,138 4.436,140 1391,141 4.183,142 441.243,143 641,144 4.106,145 3.756,146 2.711,147 2.958,148 3.649,149 2.606,150 2.838,151 3.476,152 2.497,153 2.426,154 2.637,155 2.605,156 1.806,157 2.232,158 1.986,159 5.008,160 1.913,161 4.418,162 1.815,163 2.596,164 1.728,165 1.182,166 1.593,167 2.56,168 1.347,169 2.101,170 1.556,171 1.094,172 2.5,173 1.253,174 2.03,175 1.019,176 1.5,177 2.449,178 1.023,179 18.667,180 0.455,181 26,182 8.667,183 0.963,184 8.5,185 5.778,186 0.659,187 0.358,188 29137,189 1.804,190 5.351,191 5.525,192 5.328,193 3355.43,194 9.404,195 59537.7,197 398.93,198 5.269,199 0.189,200 234.221,201 52.362,202 1.03,203 0.671,204 3.829,205 4.19,206 559.58,207 3.829,208 5.398,209 66,210 45,211 70,212 28,213 5,214 5,215 12,216 13,217 41,218 1,219 21.833,220 8.889,221 4.046,222 8.036,223 4.103,224 15.398,225 8.203,226 27.695,227 23.002,228 2.703,229 492.59,230 4.886,231 421.358,232 207.66,233 28.238,234 11.668,235 5.788,237 698.693,238 59.5,239 67.963,240 74.319,241 4.875,242 4.827,243 5.008,244 4.418,245 1.182,246 1.019,247 2.449,248 2.497,249 27442,250 49927,251 29.361,252 44.278,253 69.101,254 71.46,255 71.95,256 68.215,257 68.024,258 66.307,259 7.426,260 3.833,261 3.872,262 3.722,263 3.717,264 3.331,265 3.319,266 3.253,267 3.073,268 3.01,269 0.103,270 0.156,271 0.096,272 0.073,273 0.097,274 0.265,275 0.073,276 1.548,277 1.796,278 4.511,279 5.861,280 5.596,281 44.093,282 258.698,283 317.871,284 353.156,285 364.665,286 370.175,287 66.584,288 226,289 0.143,290 267.347,291 475.92,292 644.086,293 29.258,294 29.258,295 21.683,296 19.634,297 12.38,298 18.682,299 12.185,300 10.038,301 19.634,302 12.6,303 18.241,304 9.546,305 15.539,306 15.539,307 0.041,308 125.138,309 0.185,310 36.825,311 0.38,312 220,313 6.693,314 59.431,315 65,316 24.51,317 3.954,318 4.512,319 95560,320 24.774,321 18.241,322 291.846,323 36.157,324 3.462,325 3.462,326 0.966,327 0.011,328 -0.055,329 1.706,330 2.504,331 1.548,332 1.47,333 1.706,335 257.168,336 1.548,337 6.471,338 6.466,339 8.428,340 8.428,341 15.634,342 3.436,343 11.803,344 8.478,345 4.23,346 4.353,347 4.358,348 4.53,349 4.322,350 4.357,351 5.156,352 5.287,353 4.546,354 4.336,355 4.368,356 5.181,357 5.326,358 4.517,359 4.385,360 4.388,361 5.245,362 5.419,363 4.374,364 4.363,365 4.324,366 5.176,367 5.401,368 4.208,369 4.173,370 0.343,371 10.893,372 42.843,373 6.196,374 1.525,375 19.531,376 11.098,377 114.898,378 14.889,379 1.904,380 12.491,381 218.561,382 14.268,383 1.838,384 33.55,385 12.096,386 13.135,387 1.92,388 33.86,389 13.244,390 15.196,391 1.977,392 39.275,393 14.226,394 16.908,395 1.787,396 41.661,397 13.441,398 17.83,399 0.267,400 0.612,401 0.752,402 0.836,403 0.863,404 0.876,405 0.84,406 -3.6,407 -3.58,408 -3.41,410 3,412 1,417 9,418 5,419 4,422 1,423 2,424 1,428 3,432 12,434 4,435 8,437 1,438 10,439 13,442 15,445 1,447 10,449 6,452 14,454 3,455 1,456 9,458 6,460 3,461 15,463 7,465 3,466 12,469 2,470 6,472 3,473 3,474 8,476 15,479 3,480 10,482 4,484 5,487 10,490 12,491 4,492 2,493 6,495 7,498 9,500 3,502 2,504 7,507 4.338,508 2.125,509 1.228,510 0.694,511 0.519,512 0.436,515 245.556,521 2.539,524 0.5,525 0.67,526 0.67,527 0.4,529 0.5,530 0.5,531 0.46,532 4.655,533 3.729,534 7.026,535 4.3,536 3.306,537 4.36,538 1.674,539 11.942,540 3.287,541 4.417,542 3.67,543 6.6,544 4.023,545 3.052,546 4.111,547 1.058,548 10.388,549 2.962,550 4.2,551 3.572,552 6.258,553 3.923,554 2.952,555 3.759,557 9.436,558 2.876,559 3.107,560 6.105,561 3.668,563 8.752,564 5.998,565 3.319,567 3.787,568 5.886,569 3.048,571 8.035,572 3.607,573 5.023,574 3.228,575 2.26,576 2.79,577 6.022,578 2.174,579 3.24,580 4.961,581 2.481,582 5.264,583 3.232,584 4.879,585 2.465,586 5.225,587 3.209,588 2.807,589 1.808,590 2.433,591 1.749,592 2.77,593 2.33,594 1.342,595 6.328} {0 CHEMBL89639,1 -0.105,2 131.726,3 53.25,4 0.658,5 10.903,6 3.873,7 1.093,8 2.005,9 1.101,10 -0.046,11 -0.092,12 4.306,13 6.052,14 6.636,15 6.513,16 6.506,17 0.834,18 0.46,19 0.814,20 1.768,21 1.473,22 221.277,23 1.103,24 180.732,25 1.219,26 189.765,27 1.068,28 75.309,29 87,30 2.849,31 1.879,32 2.816,33 1.864,34 1.749,35 4.58,36 3.459,37 1.121,38 41.433,39 0.955,40 1.497,41 0.455,42 1.115,43 1.497,44 6.758,45 104.833,46 1.879,47 1.864,48 6.446,49 124.128,50 702.207,51 232.706,52 669.39,53 888.68,54 618,55 633.493,56 2.644,57 2.644,58 4.093,59 0.635,60 0.086,61 1.192,62 1.115,63 -0.108,64 2.892,65 637.943,66 939.13,67 601,68 8,69 3.839,70 3.844,71 3.717,72 2.551,73 0.229,74 6.367,75 2.753,76 2.576,77 1.365,78 99.648,79 2,80 2.753,81 2.576,82 -1.315,83 99.648,84 3.836,85 3.914,86 3.923,87 1.985,88 2.239,89 1.216,90 2.065,91 139.05,92 0.535,93 4.273,94 4.353,95 3.908,96 3.82,97 5.553,98 3.836,99 4.755,100 4.861,101 4.226,102 5.084,103 5.234,104 4.434,105 5.148,106 5.304,107 4.113,108 6.287,109 5.778,110 9.438,111 30.537,112 13.08,113 1.301,114 35.797,115 142.598,116 62,117 3.693,118 46,119 2,120 3002,121 25.999,122 25.999,123 25.999,124 25.999,125 25.999,126 22.842,127 23.602,128 14.983,129 26.294,130 21.156,131 21.156,132 21.156,133 21.156,134 21.156,135 16.321,136 7.06,137 21.652,138 4.391,140 1312,141 4.123,142 497.443,143 601,144 4.039,145 3.739,146 2.692,147 2.977,148 3.575,149 2.561,150 2.758,151 3.299,152 2.321,153 2.262,154 2.637,155 2.406,156 1.823,157 2.232,158 1.914,159 4.631,160 1.828,161 4.054,162 1.746,163 2.676,164 1.706,165 1.272,166 1.654,167 2.5,168 1.534,169 2.005,170 1.5,171 1,172 2.257,173 1.438,174 2,175 1,176 1.178,177 2.298,178 0.994,179 17.967,180 0.461,181 24.75,182 7.82,183 0.958,184 8,185 5.333,186 0.628,187 0.326,188 25892,189 1.792,190 5.306,191 5.553,192 5.257,193 3004.37,194 9.256,195 51436.3,197 376.569,198 5.202,199 0.186,200 219.672,201 48.227,202 1.024,203 0.683,204 3.784,205 4.143,206 528.55,207 3.784,208 5.352,209 63,210 43,211 67,212 29,213 2,214 2,215 10,216 10,217 39,218 1,219 20.5,220 8.444,221 4.254,222 7.436,223 4.069,224 14.673,225 8.188,226 26.486,227 22.227,228 2.688,229 469.048,230 4.776,231 393.16,232 196.131,233 26.501,234 10.943,235 5.402,236 1.106,237 657.913,238 57.5,239 64.542,240 70.239,241 4.828,242 4.786,243 4.631,244 4.054,245 1.272,246 1,247 2.298,248 2.321,249 24255,250 43045,251 28.263,252 43.023,253 65.595,254 68.441,255 68.285,256 64.92,257 64.841,258 63.338,259 7.426,260 3.81,261 3.856,262 3.647,263 3.657,264 3.306,265 3.298,266 3.239,267 3.109,268 3.045,269 0.109,270 0.163,271 0.1,272 0.077,273 0.106,274 0.276,275 0.077,276 1.551,277 1.797,278 4.466,279 5.814,280 5.534,281 42.556,282 232.265,283 289.284,284 334.304,285 349.814,286 354.569,287 61.716,288 208,289 0.143,290 256.556,291 460.22,292 617.757,293 27.681,294 27.681,295 20.419,296 18.723,297 11.882,298 18.004,299 11.713,300 9.611,301 18.723,302 12.056,303 17.36,304 9.128,305 14.825,306 14.825,307 0.041,308 118.106,309 0.188,310 35.421,311 0.38,312 210,313 6.643,314 50.337,315 50,316 26.173,317 3.834,318 4.454,319 80922,320 22.356,321 17.36,322 273.241,323 31.871,324 3.334,325 3.334,326 0.952,327 0.013,328 -0.043,329 1.582,330 2.461,331 1.477,332 1.438,333 1.582,335 257.168,336 1.477,337 6.471,338 6.467,339 8.222,340 8.222,341 15.41,342 3.264,343 10.653,344 8.39,345 4.224,346 4.358,347 4.352,348 4.456,349 4.303,350 4.318,351 5.094,352 5.226,353 4.433,354 4.272,355 4.288,356 5.064,357 5.204,358 4.369,359 4.291,360 4.282,361 5.134,362 5.304,363 4.284,364 4.279,365 4.245,366 5.068,367 5.281,368 4.127,369 4.074,370 0.257,371 10.476,372 38.784,373 5.921,374 1.351,375 17.894,376 10.417,377 104.002,378 14.818,379 1.786,380 13.328,381 205.147,382 14.811,383 1.667,384 32.813,385 12.458,386 13.164,387 1.663,388 30.765,389 12.723,390 14.004,391 1.799,392 35.236,393 13.336,394 15.213,395 1.648,396 36.959,397 13.079,398 16.301,399 0.249,400 0.581,401 0.723,402 0.836,403 0.875,404 0.886,405 0.841,406 -2.7,407 -2.72,408 -2.64,413 2,417 12,418 6,419 4,422 1,423 2,432 15,434 1,435 5,437 1,438 9,439 20,442 7,445 2,446 1,447 8,449 14,452 7,454 3,455 1,456 10,458 9,460 1,461 7,463 7,465 7,466 7,470 3,472 1,473 3,474 15,476 8,479 3,480 6,484 9,487 10,490 6,492 4,493 4,495 9,498 8,500 3,501 1,504 7,507 4.396,508 2.291,509 1.385,510 0.671,511 0.425,512 0.349,515 123.648,518 195.536,521 2.451,524 0.5,525 0.5,526 0.67,527 0.4,529 0.5,530 0.5,531 0.44,532 4.685,533 3.73,534 7.006,535 4.297,536 3.297,537 4.563,538 1.674,539 11.859,540 3.295,541 4.426,542 3.67,543 6.539,544 4.006,545 3.028,546 4.166,547 1.058,548 10.188,549 2.964,550 4.199,551 3.573,552 6.254,553 3.914,554 2.941,555 3.759,556 0.4,557 9.424,558 2.869,559 3.067,560 6.03,561 3.452,563 8.594,564 5.915,565 3.183,567 3.716,568 5.699,569 3.046,571 7.367,572 3.603,573 5.023,574 3.225,575 2.257,576 2.786,577 6.022,578 2.172,579 3.291,580 4.879,581 2.597,582 5.225,583 3.232,584 4.857,585 2.481,586 5.101,587 3.027,588 2.576,589 1.604,590 2.176,591 1.555,592 2.833,593 2.39,594 1.395,595 6.538} {0 CHEMBL89833,1 -0.035,2 85.286,3 47.5,4 0.656,5 9.578,6 3.822,7 1.041,8 2.002,9 1.124,10 -0.078,11 -0.154,12 4.237,13 6.062,14 6.66,15 6.444,16 6.543,17 0.8,18 0.508,19 0.835,20 1.691,21 1.68,22 282.363,23 1.135,24 189.674,25 1.427,26 225.444,27 1.162,28 77.321,29 83.5,30 2.816,31 1.879,32 2.726,33 1.735,34 1.706,35 4.451,36 3.414,37 1.107,38 40.7,39 0.925,40 1.536,41 0.474,42 1.119,43 1.396,44 6.387,45 103.667,46 1.879,47 1.735,48 6.446,49 136.052,50 682.023,51 216.758,52 644.526,53 840.11,54 592,55 583.578,56 2.37,57 2.37,58 3.907,59 0.622,60 0.086,61 1.121,62 1.033,63 -0.141,64 2.797,65 587.014,66 859.77,67 551,68 9,69 3.792,70 3.796,71 3.728,72 3.119,73 0.259,74 6.339,75 2.724,76 2.368,77 1.284,78 96.152,79 2,80 2.724,81 2.368,82 -0.592,83 96.152,84 3.728,85 3.873,86 3.893,87 1.918,88 2.029,89 1.023,90 1.853,91 130.783,92 0.45,93 4.246,94 4.324,95 3.848,96 3.764,97 5.533,98 3.78,99 4.735,100 4.844,101 4.161,102 5.069,103 5.225,104 4.361,105 5.152,106 5.322,107 3.945,108 6.196,109 5.994,110 9.87,111 31.768,112 12.969,113 1.392,114 38.194,115 185.425,116 57,117 3.642,118 43.5,119 2,120 2617,121 24.344,122 24.344,123 24.344,124 24.344,125 24.344,126 21.67,127 25.491,128 14.049,129 24.607,130 19.658,131 19.658,132 19.658,133 19.658,134 19.658,135 15.564,136 6.585,137 20.117,138 4.328,140 1178,141 4.183,142 403.078,143 554,144 3.872,145 3.707,146 2.661,147 2.979,148 3.369,149 2.363,150 2.684,151 3.232,152 2.265,153 2.177,154 2.638,155 2.448,156 1.749,157 2.232,158 1.916,159 4.375,160 1.847,161 3.125,162 1.816,163 2.5,164 1.336,165 1.019,166 1.457,167 2.411,168 1.286,169 2.004,170 1.354,171 1,172 2.139,173 1,174 2,175 0.989,176 1.107,177 2.275,178 0.99,179 16.9,180 0.457,181 23,182 8.073,183 0.973,184 8,185 4.889,186 0.472,187 0.267,188 21943,189 1.778,190 5.26,191 5.446,192 5.182,193 2687.35,194 9.099,195 45069.5,197 369.16,198 5.115,199 0.2,200 206.119,201 44.72,202 1.027,203 0.665,204 3.714,205 4.06,206 507.53,207 3.714,208 5.273,209 62,210 40,211 65,212 27,213 5,214 5,215 10,216 10,217 37,218 1,219 20.167,220 8.083,221 3.206,222 8.024,223 3.97,224 13.938,225 8.302,226 24.999,227 20.804,228 2.802,229 523.502,230 4.603,231 352.714,232 182.75,233 26.478,234 11.213,235 5.88,237 665.671,238 52,239 63.651,240 69.365,241 4.745,242 4.702,243 4.375,244 3.125,245 1.019,246 0.989,247 2.275,248 2.265,249 21096,250 38874,251 25.778,252 41.233,253 60.67,254 63.116,255 63.469,256 60.123,257 59.974,258 58.533,259 7.426,260 3.824,261 3.853,262 3.721,263 3.715,264 3.253,265 3.29,266 3.225,267 3.058,268 2.951,269 0.116,270 0.175,271 0.107,272 0.082,273 0.108,274 0.294,275 0.082,276 1.549,277 1.796,278 4.394,279 5.733,280 5.943,281 40.776,282 230.153,283 287.247,284 326.141,285 337.65,286 343.16,287 65.155,288 197,289 0.16,290 247.822,291 451.95,292 596.445,293 26.69,294 26.69,295 19.548,296 17.651,297 11.345,298 16.918,299 11.183,300 9.184,301 17.651,302 11.517,303 16.383,304 8.75,305 13.445,306 13.445,307 0.046,308 111.84,309 0.197,310 34.074,311 0.422,312 194,313 6.632,314 75.502,315 66,316 30.002,317 3.713,318 3.951,319 73783,320 23.503,321 16.383,322 250.489,323 32.312,324 2.968,325 2.968,326 0.927,327 0.037,328 -0.038,329 1.551,330 2.304,331 1.315,332 1.285,333 1.551,335 299.851,336 1.315,337 6.471,338 6.466,339 7.123,340 7.123,341 14.973,342 3.404,343 11.589,344 8.186,345 4.164,346 4.292,347 4.283,348 4.401,349 4.241,350 4.253,351 5.11,352 5.258,353 4.344,354 4.226,355 4.227,356 5.072,357 5.242,358 4.291,359 4.259,360 4.229,361 5.128,362 5.295,363 4.208,364 4.241,365 4.189,366 5.067,367 5.293,368 4.077,369 3.993,370 0.289,371 11.067,372 49.216,373 6.262,374 1.29,375 19.231,376 11.176,377 121.932,378 15.272,379 1.728,380 13.168,381 217.631,382 15.563,383 1.631,384 36.08,385 12.612,386 14.182,387 1.637,388 33.986,389 13.31,390 16.096,391 1.699,392 36.328,393 13.564,394 16.102,395 1.559,396 38.749,397 13.059,398 16.795,399 0.247,400 0.592,401 0.739,402 0.839,403 0.869,404 0.883,405 0.864,406 -2.45,407 -2.48,408 -2.43,410 3,413 1,417 9,418 5,419 4,422 1,423 2,429 1,431 1,432 12,433 1,435 6,437 2,438 11,439 13,440 2,442 9,445 1,447 12,449 6,450 1,452 8,453 1,454 3,455 1,456 10,457 1,458 6,459 2,460 2,461 8,463 4,464 1,465 5,466 12,470 2,472 1,473 3,474 8,475 2,476 15,477 2,479 1,480 6,482 2,483 2,484 7,487 10,488 1,490 4,492 2,493 7,495 7,498 3,499 1,500 2,502 2,504 7,507 4.403,508 2.242,509 1.321,510 0.694,511 0.508,512 0.419,515 121.296,521 2.354,524 0.5,525 0.5,526 0.67,527 0.8,528 0.5,529 0.5,530 0.5,531 0.57,532 4.627,533 3.746,534 6.989,535 4.277,536 3.277,537 4.312,538 1.437,539 11.77,540 3.275,541 4.325,542 3.582,543 6.488,544 3.933,545 2.958,546 4.001,547 1.151,548 9.949,549 2.886,550 4.198,551 3.523,552 6.219,553 3.908,554 2.927,555 3.759,556 1.058,557 9.304,558 2.87,559 3.132,560 5.964,561 3.071,563 8.39,564 5.567,565 3.04,567 3.619,568 5.329,569 2.889,571 6.518,572 3.555,573 5.023,574 3.181,575 2.205,576 2.787,577 6.019,578 2.137,579 3.232,580 4.879,581 2.481,582 5.225,583 3.128,584 4.75,585 2.31,586 4.693,587 2.841,588 2.497,589 1.545,590 1.887,591 1.462,592 2.533,593 2.237,594 1.271,595 6.495} {0 CHEMBL90330,1 -0.1,2 94.762,3 48.5,4 0.668,5 9.803,6 3.827,7 1.098,8 2.002,9 1.104,10 -0.037,11 -0.127,12 4.239,13 6.079,14 6.685,15 6.414,16 6.497,17 0.766,18 0.56,19 0.863,20 1.641,21 1.624,22 290.4,23 1.11,24 195.184,25 1.305,26 217.418,27 1.016,28 78.515,29 83.5,30 2.817,31 1.827,32 2.516,33 1.566,34 1.477,35 4.166,36 3.42,37 1.107,38 40.1,39 0.924,40 1.536,41 0.478,42 1.116,43 1.398,44 6.392,45 105.167,46 1.827,47 1.566,48 6.465,49 136.959,50 701.609,51 217.643,52 662.226,53 863.74,54 608,55 603.002,56 2.32,57 2.32,58 3.811,59 0.622,60 0.094,61 1.121,62 1.079,63 -0.125,64 2.793,65 604.162,66 885.69,67 568,68 8,69 3.792,70 3.797,71 3.726,72 3.095,73 0.259,74 6.34,75 2.735,76 2.543,77 1.311,78 93.46,79 2,80 2.735,81 2.543,82 -1.049,83 93.46,84 3.787,85 3.874,86 3.892,87 1.946,88 2.045,89 1.034,90 1.832,91 129.05,92 0.45,93 4.214,94 4.288,95 3.844,96 3.751,97 5.52,98 3.769,99 4.701,100 4.801,101 4.147,102 5.036,103 5.192,104 4.355,105 5.094,106 5.25,107 3.939,108 6.127,109 5.709,110 9.399,111 29.976,112 12.545,113 1.339,114 34.822,115 165.668,116 57,117 3.642,118 45,119 2,120 2638,121 24.344,122 24.344,123 24.344,124 24.344,125 24.344,126 21.631,127 21.211,128 14.023,129 24.554,130 19.646,131 19.646,132 19.646,133 19.646,134 19.646,135 15.448,136 6.567,137 19.994,138 4.328,140 1172,141 4.359,142 405.535,143 551,144 3.987,145 3.721,146 2.678,147 2.959,148 3.545,149 2.538,150 2.81,151 3.236,152 2.266,153 2.186,154 2.637,155 2.59,156 1.791,157 1.913,158 1.854,159 3.447,160 1.844,161 3.384,162 1.736,163 2.5,164 1.449,165 1.038,166 1.5,167 2.418,168 1.336,169 2.027,170 1.276,171 1.021,172 2.248,173 1.253,174 2,175 1,176 1.14,177 2.275,178 1,179 16.9,180 0.457,181 23,182 7.847,183 0.934,184 8,185 5.333,186 0.564,187 0.316,188 21903,189 1.778,190 5.242,191 5.494,192 5.181,193 2687.79,194 9.101,195 45003.2,197 354.413,198 5.115,199 0.2,200 206.054,201 45.132,202 1.029,203 0.675,204 3.714,205 4.06,206 505.51,207 3.714,208 5.273,209 60,210 40,211 63,212 27,213 5,214 5,215 10,216 10,217 37,218 1,219 20.167,220 8.083,221 3.217,222 7.811,223 3.989,224 13.934,225 8.342,226 24.86,227 20.625,228 2.842,229 494.193,230 4.602,231 352.633,232 188.75,233 26.2,234 11.03,235 5.765,237 648.437,238 53,239 61.767,240 66.95,241 4.745,242 4.712,243 3.447,244 3.384,245 1.038,246 1,247 2.275,248 2.266,249 21060,250 39274,251 25.778,252 40.472,253 61.229,254 63.849,255 63.749,256 60.4,257 60.214,258 59.179,259 7.428,260 3.822,261 3.853,262 3.721,263 3.715,264 3.256,265 3.29,266 3.242,267 3.068,268 3.004,269 0.115,270 0.173,271 0.106,272 0.081,273 0.107,274 0.288,275 0.081,276 1.548,277 1.795,278 4.394,279 5.733,280 5.568,281 40.249,282 216.855,283 272.565,284 314.539,285 329.659,286 336.413,287 65.129,288 196,289 0.161,290 244.894,291 449.31,292 589.302,293 26.69,294 26.69,295 19.38,296 17.651,297 11.228,298 16.927,299 11.079,300 9.102,301 17.651,302 11.393,303 16.364,304 8.567,305 13.599,306 13.599,307 0.045,308 111.748,309 0.197,310 34.064,311 0.424,312 194,313 6.574,314 84.416,315 66,316 20.64,317 3.802,318 4.054,319 75478,320 23.523,321 16.364,322 250.821,323 31.04,324 2.967,325 2.967,326 0.918,327 0.046,328 -0.017,329 1.558,330 2.334,331 1.343,332 1.322,333 1.558,335 282.313,336 1.343,337 6.475,338 6.467,339 8.129,340 8.129,341 14.892,342 3.723,343 13.861,344 8.425,345 4.147,346 4.265,347 4.263,348 4.371,349 4.194,350 4.225,351 5.027,352 5.153,353 4.367,354 4.174,355 4.2,356 4.986,357 5.125,358 4.234,359 4.213,360 4.192,361 5.059,362 5.235,363 4.17,364 4.197,365 4.141,366 4.974,367 5.202,368 4.014,369 3.946,370 0.282,371 9.817,372 49.235,373 5.757,374 1.237,375 17.097,376 10.396,377 128.925,378 14.41,379 1.639,380 12.263,381 213.333,382 13.215,383 1.505,384 31.228,385 11.564,386 12.121,387 1.509,388 28.478,389 12.002,390 13.015,391 1.623,392 33.212,393 13.015,394 15.638,395 1.459,396 35.158,397 12.221,398 15.701,399 0.249,400 0.578,401 0.727,402 0.839,403 0.879,404 0.897,405 0.854,406 -3.19,407 -3.18,408 -3.06,410 3,417 10,418 5,419 3,422 1,423 3,429 1,431 1,432 14,433 1,434 1,435 7,437 2,438 9,439 14,440 2,442 12,445 1,447 12,449 8,450 1,452 11,453 1,454 2,456 8,457 1,458 7,459 2,460 2,461 11,463 5,464 1,465 5,466 14,467 1,470 3,472 1,473 2,474 7,475 1,476 17,477 2,479 3,480 8,482 1,483 1,484 6,487 12,488 1,490 7,492 1,493 5,495 7,498 8,499 2,500 3,502 2,504 8,507 4.349,508 2.293,509 1.364,510 0.665,511 0.413,512 0.3,514 1,515 121.735,521 2.441,524 0.75,525 0.67,526 0.83,527 0.5,529 0.67,530 0.5,531 0.56,532 4.589,533 3.735,534 6.924,535 4.242,536 3.239,537 4.261,538 1.674,539 11.533,540 3.247,541 4.292,542 3.692,543 6.31,544 3.958,545 2.988,546 3.933,547 1.437,548 9.515,549 2.9,550 4.197,551 3.573,552 6.235,553 3.869,554 2.878,555 3.759,556 1.058,557 9.252,558 2.85,559 3.5,560 6.015,561 3.327,563 8.526,564 5.898,565 3.049,567 3.628,568 5.498,569 2.924,571 6.628,572 3.596,573 5.023,574 3.218,575 2.242,576 2.787,577 6.021,578 2.17,579 3.239,580 4.849,581 2.441,582 5.036,583 2.878,584 4.509,585 1.965,586 4.465,587 2.818,588 2.357,589 1.374,590 1.933,591 1.34,592 2.717,593 2.251,594 1.263,595 6.456} {0 CHEMBL91126,1 -0.091,2 93.821,3 49.25,4 0.636,5 9.677,6 3.859,7 1.088,8 2.005,9 1.107,10 -0.021,11 -0.082,12 4.315,13 6.063,14 6.655,15 6.545,16 6.534,17 0.905,18 0.445,19 0.794,20 1.941,21 1.498,22 232.442,23 1.15,24 198.329,25 1.251,26 206.196,27 1.11,28 75.803,29 87,30 2.849,31 1.879,32 2.816,33 1.864,34 1.749,35 4.58,36 3.459,37 1.121,38 42.633,39 0.976,40 1.497,41 0.455,42 1.12,43 1.374,44 6.782,45 102.833,46 1.879,47 1.864,48 6.446,49 127.203,50 682.207,51 232.706,52 647.575,53 858.42,54 598,55 610.493,56 2.644,57 2.644,58 4.093,59 0.635,60 0.086,61 1.176,62 1.113,63 -0.112,64 2.821,65 613.08,66 904.25,67 578,68 10,69 3.828,70 3.833,71 3.716,72 2.53,73 0.229,74 6.389,75 2.753,76 2.576,77 1.263,78 104.941,79 2,80 2.753,81 2.576,82 -1.289,83 104.941,84 3.836,85 3.905,86 3.917,87 1.901,88 2.239,89 1.216,90 1.854,91 140.082,92 0.419,93 4.324,94 4.414,95 3.915,96 3.853,97 5.541,98 3.859,99 4.846,100 4.974,101 4.26,102 5.186,103 5.36,104 4.445,105 5.24,106 5.415,107 4.13,108 6.337,109 6.414,110 10.842,111 37.296,112 14.805,113 1.264,114 41.717,115 153.944,116 62,117 3.693,118 43.3,119 2,120 3002,121 25.999,122 25.999,123 25.999,124 25.999,125 25.999,126 23.377,127 29.31,128 14.983,129 26.294,130 21.156,131 21.156,132 21.156,133 21.156,134 21.156,135 17.021,136 7.06,137 21.652,138 4.391,140 1312,141 4.123,142 497.443,143 601,144 4.02,145 3.739,146 2.692,147 2.988,148 3.575,149 2.561,150 2.809,151 3.299,152 2.321,153 2.262,154 2.637,155 2.483,156 1.823,157 2.232,158 1.948,159 4.631,160 1.914,161 4.054,162 1.827,163 2.5,164 1.745,165 1.272,166 1.5,167 2.472,168 1.534,169 2.005,170 1.461,171 1,172 2.251,173 1.439,174 2,175 1,176 1.168,177 2.298,178 0.994,179 17.967,180 0.461,181 24.75,182 9.046,183 0.975,184 8,185 5.333,186 0.628,187 0.326,188 25892,189 1.792,190 5.297,191 5.518,192 5.257,193 3004.37,194 9.256,195 51436.3,197 406.428,198 5.202,199 0.186,200 219.672,201 48.227,202 1.02,203 0.665,204 3.784,205 4.143,206 532.59,207 3.784,208 5.352,209 67,210 43,211 71,212 29,213 6,214 6,215 10,216 10,217 39,218 1,219 20.5,220 8.444,221 3.197,222 7.797,223 4.025,224 14.726,225 8.137,226 26.924,227 22.897,228 2.637,229 516.132,230 4.776,231 393.16,232 196.131,233 27,234 11.261,235 5.592,237 678.456,238 55,239 68.309,240 75.069,241 4.828,242 4.786,243 4.631,244 4.054,245 1.272,246 1,247 2.298,248 2.321,249 24255,250 41662,251 28.263,252 44.546,253 65.403,254 68.495,255 68.285,256 64.92,257 64.841,258 63.338,259 7.426,260 3.81,261 3.856,262 3.647,263 3.657,264 3.308,265 3.3,266 3.239,267 3.142,268 3.041,269 0.108,270 0.163,271 0.1,272 0.077,273 0.101,274 0.276,275 0.077,276 1.552,277 1.798,278 4.466,279 5.814,280 5.551,281 43.61,282 258.37,283 324.918,284 354.918,285 369.673,286 376.428,287 61.716,288 208,289 0.143,290 262.411,291 476.4,292 632.043,293 27.681,294 27.681,295 20.938,296 18.723,297 12.512,298 18.004,299 12.336,300 10.106,301 18.723,302 12.686,303 17.36,304 9.752,305 14.825,306 14.825,307 0.046,308 118.106,309 0.188,310 35.421,311 0.38,312 210,313 6.655,314 53.52,315 50,316 30.343,317 3.812,318 4.454,319 75680,320 22.356,321 17.36,322 273.241,323 36.122,324 3.334,325 3.334,326 0.974,327 -0.001,328 -0.043,329 1.566,330 2.461,331 1.477,332 1.438,333 1.566,335 257.168,336 1.477,337 6.471,338 6.466,339 8.222,340 8.222,341 15.41,342 3.869,343 14.967,344 7.949,345 4.276,346 4.422,347 4.393,348 4.467,349 4.371,350 4.362,351 5.189,352 5.34,353 4.445,354 4.334,355 4.331,356 5.155,357 5.309,358 4.382,359 4.343,360 4.321,361 5.214,362 5.393,363 4.298,364 4.33,365 4.285,366 5.164,367 5.385,368 4.19,369 4.123,370 0.227,371 12.583,372 37.234,373 7.165,374 1.498,375 22.839,376 13.034,377 102.52,378 18.295,379 1.933,380 14.74,381 205.744,382 17.953,383 1.81,384 39.134,385 13.822,386 16.113,387 1.796,388 36.794,389 13.913,390 16.408,391 1.903,392 40.647,393 14.285,394 17.372,395 1.748,396 41.86,397 14.004,398 18.175,399 0.246,400 0.605,401 0.761,402 0.831,403 0.865,404 0.881,405 0.885,406 -2.84,407 -2.85,408 -2.76,410 4,413 2,417 8,418 6,419 4,422 1,423 2,432 15,434 1,435 5,437 1,438 9,439 20,442 7,445 2,446 1,447 8,449 14,452 7,454 3,455 1,456 10,458 9,460 1,461 7,463 7,465 7,466 7,470 3,472 1,473 3,474 15,476 8,479 3,480 6,484 9,487 10,490 6,492 4,493 4,495 9,498 8,500 3,501 1,504 7,507 4.5,508 2.21,509 1.217,510 0.769,511 0.549,512 0.448,515 123.648,518 195.536,521 2.451,524 0.5,525 0.5,526 0.67,527 0.8,528 0.5,529 0.5,530 0.5,531 0.57,532 4.645,533 3.736,534 7.006,535 4.297,536 3.297,537 4.343,538 1.674,539 11.859,540 3.295,541 4.384,542 3.678,543 6.539,544 4.006,545 3.028,546 4.07,547 1.058,548 10.188,549 2.964,550 4.199,551 3.573,552 6.254,553 3.914,554 2.941,555 3.759,556 0.4,557 9.424,558 2.869,559 3.164,560 6.03,561 3.37,563 8.594,564 5.915,565 3.052,567 3.642,568 5.699,569 2.964,571 7.367,572 3.593,573 5.023,574 3.225,575 2.257,576 2.78,577 6.022,578 2.172,579 3.252,580 4.879,581 2.481,582 5.225,583 3.232,584 4.857,585 2.472,586 5.101,587 2.925,588 2.576,589 1.604,590 2.013,591 1.555,592 2.645,593 2.39,594 1.395,595 7.301} {0 CHEMBL91541,1 -0.094,2 103.297,3 49.75,4 0.648,5 10.194,6 3.817,7 1.101,8 2.009,9 1.072,10 0.007,11 -0.077,12 4.281,13 6.074,14 6.659,15 6.635,16 6.576,17 0.897,18 0.585,19 0.886,20 1.865,21 1.72,22 239.429,23 1.449,24 210.714,25 1.45,26 216.409,27 1.113,28 78.837,29 88,30 2.82,31 1.879,32 2.816,33 1.826,34 1.749,35 4.547,36 3.414,37 1.069,38 43.4,39 0.869,40 1.522,41 0.46,42 1.124,43 1.368,44 6.628,45 105.667,46 1.879,47 1.826,48 6.446,49 145.152,50 715.942,51 227.585,52 671.558,53 881.71,54 620,55 618.038,56 2.502,57 2.502,58 3.934,59 0.635,60 0.087,61 1.147,62 1.106,63 -0.078,64 2.781,65 619.671,66 907.59,67 581,68 9,69 3.772,70 3.78,71 3.708,72 2.577,73 0.268,74 6.394,75 2.734,76 2.526,77 1.276,78 106.687,79 2,80 2.734,81 2.526,82 -1.32,83 106.687,84 3.732,85 3.863,86 3.883,87 1.876,88 2.243,89 1.232,90 1.817,91 138.572,92 0.429,93 4.319,94 4.407,95 3.908,96 3.808,97 5.575,98 3.825,99 4.819,100 4.946,101 4.194,102 5.154,103 5.315,104 4.474,105 5.289,106 5.459,107 4.181,108 6.342,109 6.314,110 10.186,111 35.557,112 13.7,113 1.678,114 44.15,115 145.246,116 59,117 3.693,118 41.8,119 2,120 3010,121 25.922,122 25.922,123 25.922,124 25.922,125 25.922,126 23.3,127 29.683,128 15.088,129 26.396,130 20.589,131 20.589,132 20.589,133 20.589,134 20.589,135 16.5,136 7.02,137 21.271,138 4.381,140 1218,141 4.183,142 408.09,143 574,144 3.986,145 3.711,146 2.647,147 2.935,148 3.517,149 2.489,150 2.735,151 3.227,152 2.259,153 2.173,154 2.637,155 2.389,156 1.791,157 2.232,158 1.984,159 4.529,160 1.906,161 3.549,162 1.792,163 2.551,164 1.751,165 1.239,166 1.507,167 2.5,168 1.361,169 2.044,170 1.5,171 1.028,172 2.469,173 1.155,174 2,175 1,176 1.396,177 2.275,178 1,179 17.8,180 0.456,181 24.75,182 8.495,183 0.879,184 8,185 5.111,186 0.624,187 0.398,188 23967,189 1.794,190 5.346,191 5.525,192 5.257,193 2966.45,194 9.271,195 50472.5,197 406.428,198 5.195,199 0.19,200 218.886,201 47.005,202 1.024,203 0.657,204 3.761,205 4.094,206 536.58,207 3.761,208 5.313,209 67,210 42,211 70,212 28,213 4,214 4,215 11,216 11,217 39,218 2,219 21.167,220 8.667,221 3,222 9.089,223 4.007,224 14.689,225 8.209,226 26.465,227 21.657,228 2.709,229 527.132,230 4.671,231 383.9,232 196.131,233 28.386,234 12.488,235 6.514,237 703.619,238 54,239 68.636,240 75.279,241 4.779,242 4.721,243 4.529,244 3.549,245 1.239,246 1,247 2.275,248 2.259,249 23099,250 41666,251 27.164,252 44,253 62.803,254 66.121,255 66.078,256 62.161,257 62.096,258 60.109,259 7.426,260 3.81,261 3.847,262 3.673,263 3.673,264 3.32,265 3.256,266 3.085,267 3.196,268 3.074,269 0.11,270 0.166,271 0.101,272 0.078,273 0.102,274 0.277,275 0.077,276 1.654,277 1.865,278 4.443,279 5.771,280 10.787,281 43.324,282 252.899,283 322.389,284 358.163,285 370.163,286 375.673,287 70.455,288 202,289 0.168,290 264.208,291 480.25,292 636.429,293 28.104,294 28.104,295 21.009,296 18.689,297 11.959,298 17.812,299 11.762,300 9.698,301 18.689,302 12.175,303 16.88,304 8.99,305 14.173,306 14.173,307 0.044,308 119.014,309 0.192,310 35.253,311 0.452,312 202,313 6.734,314 58.543,315 66,316 34.143,317 3.777,318 4.13,319 77289,320 24.052,321 16.88,322 263.009,323 35.394,324 3.146,325 3.146,326 0.858,327 0.103,328 0.07,329 1.592,330 2.552,331 1.615,332 1.503,333 1.592,335 268.168,336 1.615,337 6.471,338 6.467,339 8.131,340 8.131,341 14.718,342 2.982,343 8.889,344 8.009,345 4.193,346 4.377,347 4.376,348 4.505,349 4.354,350 4.357,351 5.234,352 5.406,353 4.432,354 4.322,355 4.319,356 5.183,357 5.329,358 4.446,359 4.353,360 4.342,361 5.245,362 5.42,363 4.325,364 4.368,365 4.323,366 5.214,367 5.43,368 4.295,369 4.216,370 0.278,371 12.506,372 37.905,373 6.963,374 1.424,375 22.799,376 12.023,377 106.721,378 16.604,379 1.974,380 14.462,381 226.978,382 17.788,383 1.844,384 42.865,385 13.891,386 16.76,387 1.812,388 37.65,389 14.04,390 16.644,391 1.928,392 41.926,393 14.705,394 17.877,395 1.867,396 42.478,397 14.854,398 19.538,399 0.25,400 0.594,401 0.757,402 0.841,403 0.869,404 0.882,405 0.87,406 -1.92,407 -1.98,408 -1.98,410 2,412 1,413 2,417 9,418 4,419 5,422 1,423 2,432 9,434 1,435 8,437 1,438 10,439 11,442 8,445 1,446 1,447 9,449 4,451 1,452 9,454 5,455 1,456 10,458 5,460 1,461 7,463 6,465 2,466 6,470 5,472 4,473 3,474 11,476 9,479 3,480 7,484 9,487 10,490 4,492 2,493 3,495 8,497 2,498 7,500 3,501 3,502 2,504 7,507 4.474,508 2.291,509 1.254,510 0.72,511 0.541,512 0.459,516 166.315,521 2.275,524 0.25,525 0.5,526 0.5,527 0.7,528 1,529 0.33,530 0.5,531 0.54,532 4.612,533 3.731,534 6.951,535 4.256,536 3.262,537 4.299,538 1.674,539 11.626,540 3.24,541 4.319,542 3.672,543 6.429,544 3.949,545 2.98,546 3.983,547 1.058,548 9.802,549 2.887,550 4.197,551 3.572,552 6.241,553 3.878,554 2.898,555 3.759,556 0.86,557 9.369,558 2.846,559 3.06,560 6.019,561 3.333,562 0.4,563 8.546,564 5.894,565 3.045,567 3.6,568 5.047,569 2.764,571 6.023,572 3.3,573 5.023,574 2.905,575 1.98,576 2.546,577 5.621,578 1.83,579 3.24,580 4.879,581 2.481,582 5.225,583 3.232,584 4.844,585 2.433,586 5.035,587 2.877,588 2.622,589 1.65,590 1.948,591 1.599,592 2.613,593 2.254,594 1.256,595 6.602}