@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL325

@attribute molecule_id 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5316,CHEMBL475391,CHEMBL475392,CHEMBL475618,CHEMBL475692,CHEMBL475714,CHEMBL475796,CHEMBL475820,CHEMBL475861,CHEMBL475862,CHEMBL479278,CHEMBL479279,CHEMBL479601,CHEMBL479602,CHEMBL479611,CHEMBL479637,CHEMBL479786,CHEMBL479970,CHEMBL479971,CHEMBL480026,CHEMBL480043,CHEMBL480044,CHEMBL480430,CHEMBL480622,CHEMBL480623,CHEMBL480730,CHEMBL480884,CHEMBL480923,CHEMBL480973,CHEMBL481131,CHEMBL481136,CHEMBL481148,CHEMBL481211,CHEMBL481297,CHEMBL481311,CHEMBL481319,CHEMBL481556,CHEMBL481703,CHEMBL481727,CHEMBL481728,CHEMBL481795,CHEMBL481805,CHEMBL481878,CHEMBL481922,CHEMBL481955,CHEMBL481988,CHEMBL481996,CHEMBL481997,CHEMBL481998,CHEMBL482002,CHEMBL482075,CHEMBL482094,CHEMBL482095,CHEMBL482096,CHEMBL482136,CHEMBL482137,CHEMBL482270,CHEMBL482271,CHEMBL482272,CHEMBL482280,CHEMBL482281,CHEMBL482287,CHEMBL482765,CHEMBL483254,CHEMBL483494,CHEMBL483495,CHEMBL483693,CHEMBL483892,CHEMBL483893,CHEMBL484073,CHEMBL484489,CHEMBL485514,CHEMBL485722,CHEMBL485723,CHEMBL485770,CHEMBL485771,CHEMBL485955,CHEMBL485967,CHEMBL485968,CHEMBL486149,CHEMBL486152,CHEMBL486324,CHEMBL486568,CHEMBL486686,CHEMBL486737,CHEMBL486738,CHEMBL486770,CHEMBL486975,CHEMBL486976,CHEMBL487106,CHEMBL487107,CHEMBL487143,CHEMBL487179,CHEMBL487346,CHEMBL487347,CHEMBL487533,CHEMBL487578,CHEMBL487615,CHEMBL487741,CHEMBL487742,CHEMBL487777,CHEMBL487778,CHEMBL487943,CHEMBL487962,CHEMBL487975,CHEMBL488188,CHEMBL488747,CHEMBL489124,CHEMBL489125,CHEMBL489330,CHEMBL489331,CHEMBL489332,CHEMBL489706,CHEMBL489709,CHEMBL489902,CHEMBL490018,CHEMBL490067,CHEMBL490446,CHEMBL490721,CHEMBL490722,CHEMBL491130,CHEMBL491282,CHEMBL491316,CHEMBL491490,CHEMBL491491,CHEMBL491687,CHEMBL491688,CHEMBL491926,CHEMBL492097,CHEMBL492140,CHEMBL492174,CHEMBL492311,CHEMBL492312,CHEMBL492317,CHEMBL492956,CHEMBL493249,CHEMBL493315,CHEMBL493347,CHEMBL493358,CHEMBL493364,CHEMBL493365,CHEMBL493366,CHEMBL493749,CHEMBL493768,CHEMBL493871,CHEMBL493872,CHEMBL493965,CHEMBL493966,CHEMBL494124,CHEMBL494138,CHEMBL494139,CHEMBL494331,CHEMBL494526,CHEMBL494527,CHEMBL496094,CHEMBL496511,CHEMBL496761,CHEMBL496923,CHEMBL497123,CHEMBL497331,CHEMBL497332,CHEMBL497760,CHEMBL498778,CHEMBL498908,CHEMBL499776,CHEMBL499994,CHEMBL500254,CHEMBL501319,CHEMBL501640,CHEMBL502430,CHEMBL502602,CHEMBL502965,CHEMBL503,CHEMBL503113,CHEMBL504040,CHEMBL504161,CHEMBL504669,CHEMBL505199,CHEMBL505259,CHEMBL505469,CHEMBL505961,CHEMBL506484,CHEMBL506834,CHEMBL507008,CHEMBL507114,CHEMBL507592,CHEMBL507617,CHEMBL507716,CHEMBL508797,CHEMBL509089,CHEMBL509207,CHEMBL509445,CHEMBL510806,CHEMBL510856,CHEMBL511212,CHEMBL511227,CHEMBL511270,CHEMBL511432,CHEMBL511473,CHEMBL511573,CHEMBL511625,CHEMBL511715,CHEMBL511749,CHEMBL511797,CHEMBL511984,CHEMBL512043,CHEMBL512179,CHEMBL512516,CHEMBL512517,CHEMBL512644,CHEMBL512800,CHEMBL512857,CHEMBL513014,CHEMBL513027,CHEMBL513061,CHEMBL513160,CHEMBL513250,CHEMBL513255,CHEMBL513536,CHEMBL513568,CHEMBL513589,CHEMBL513756,CHEMBL513876,CHEMBL513881,CHEMBL514304,CHEMBL514351,CHEMBL514478,CHEMBL514485,CHEMBL514503,CHEMBL514511,CHEMBL514671,CHEMBL515109,CHEMBL515256,CHEMBL515258,CHEMBL515285,CHEMBL515292,CHEMBL515295,CHEMBL515411,CHEMBL515432,CHEMBL515452,CHEMBL515764,CHEMBL515906,CHEMBL516218,CHEMBL516236,CHEMBL516399,CHEMBL516400,CHEMBL516915,CHEMBL517076,CHEMBL517370,CHEMBL517384,CHEMBL517869,CHEMBL517997,CHEMBL518165,CHEMBL518821,CHEMBL518961,CHEMBL519134,CHEMBL519491,CHEMBL519541,CHEMBL519601,CHEMBL519604,CHEMBL519625,CHEMBL519668,CHEMBL519716,CHEMBL519738,CHEMBL519746,CHEMBL519892,CHEMBL520050,CHEMBL520056,CHEMBL520084,CHEMBL520526,CHEMBL520560,CHEMBL520601,CHEMBL520781,CHEMBL521193,CHEMBL521355,CHEMBL521652,CHEMBL521909,CHEMBL522269,CHEMBL522852,CHEMBL523033,CHEMBL523588,CHEMBL523601,CHEMBL523646,CHEMBL523684,CHEMBL524193,CHEMBL525529,CHEMBL538906,CHEMBL541451,CHEMBL550573,CHEMBL552949,CHEMBL554,CHEMBL554395,CHEMBL55895,CHEMBL561483,CHEMBL561604,CHEMBL563287,CHEMBL564382,CHEMBL564876,CHEMBL564916,CHEMBL565112,CHEMBL565289,CHEMBL566092,CHEMBL566637,CHEMBL566817,CHEMBL566824,CHEMBL566873,CHEMBL567457,CHEMBL568151,CHEMBL568955,CHEMBL568958,CHEMBL569122,CHEMBL569174,CHEMBL569192,CHEMBL569193,CHEMBL569211,CHEMBL569288,CHEMBL569306,CHEMBL569446,CHEMBL569447,CHEMBL569633,CHEMBL569674,CHEMBL569812,CHEMBL569946,CHEMBL570041,CHEMBL570490,CHEMBL570589,CHEMBL570806,CHEMBL571140,CHEMBL571505,CHEMBL571507,CHEMBL572044,CHEMBL572175,CHEMBL574361,CHEMBL574365,CHEMBL583130,CHEMBL584273,CHEMBL585554,CHEMBL585939,CHEMBL586040,CHEMBL589311,CHEMBL589906,CHEMBL589918,CHEMBL592719,CHEMBL594544,CHEMBL598363,CHEMBL598797,CHEMBL609583,CHEMBL83747,CHEMBL941,CHEMBL95152,CHEMBL95195,CHEMBL95213,CHEMBL95241,CHEMBL95273,CHEMBL95313,CHEMBL95510,CHEMBL95535,CHEMBL95552,CHEMBL95553,CHEMBL95680,CHEMBL95747,CHEMBL95749,CHEMBL95792,CHEMBL95835,CHEMBL95842,CHEMBL95849,CHEMBL95850,CHEMBL95869,CHEMBL95885,CHEMBL95916,CHEMBL95959,CHEMBL95960,CHEMBL95990,CHEMBL96051,CHEMBL96966,CHEMBL96984,CHEMBL97003,CHEMBL97061,CHEMBL97108,CHEMBL97201,CHEMBL97231,CHEMBL97272,CHEMBL97384,CHEMBL97387,CHEMBL97560,CHEMBL97629,CHEMBL97632,CHEMBL97636,CHEMBL97860,CHEMBL98,CHEMBL98345,CHEMBL98346,CHEMBL98669,CHEMBL98724,CHEMBL98911,CHEMBL99,CHEMBL99216,CHEMBL99394,CHEMBL99398,CHEMBL99456,CHEMBL99671,CHEMBL99810,CHEMBL99877}
@attribute nCIR numeric
@attribute MPC07 numeric
@attribute piPC06 numeric
@attribute TRS numeric
@attribute MPC06 numeric
@attribute Rperim numeric
@attribute piPC08 numeric
@attribute piPC07 numeric
@attribute piPC09 numeric
@attribute nCIC numeric
@attribute PW5 numeric
@attribute X5sol numeric
@attribute piPC10 numeric
@attribute piPC04 numeric
@attribute X5 numeric
@attribute TPC numeric
@attribute SpMax1_Bh.i. numeric
@attribute MPC05 numeric
@attribute MWC10 numeric
@attribute SM04_EA.dm. numeric
@attribute Wap numeric
@attribute TWC numeric
@attribute MWC09 numeric
@attribute X5v numeric
@attribute piPC03 numeric
@attribute SM08_EA.dm. numeric
@attribute MPC04 numeric
@attribute IC3 numeric
@attribute D.Dtr05 numeric
@attribute MPC08 numeric
@attribute X4v numeric
@attribute MAXDP numeric
@attribute X4sol numeric
@attribute MPC10 numeric
@attribute MWC08 numeric
@attribute Qindex numeric
@attribute MWC07 numeric
@attribute CATS2D_07_LL numeric
@attribute MPC09 numeric
@attribute SpMin5_Bh.m. numeric
@attribute X3sol numeric
@attribute MPC03 numeric
@attribute X4 numeric
@attribute SM14_EA.dm. numeric
@attribute CATS2D_05_DL numeric
@attribute nBM numeric
@attribute Uc numeric
@attribute CATS2D_09_LL numeric
@attribute SM10_EA.dm. numeric
@attribute nC numeric
@attribute Eig01_EA.ed. numeric
@attribute SM10_AEA.dm. numeric
@attribute SpMax_EA.ed. numeric
@attribute X2A numeric
@attribute CATS2D_05_AL numeric
@attribute SpMax1_Bh.v. numeric
@attribute PW4 numeric
@attribute SRW09 numeric
@attribute Eig07_EA.ri. numeric
@attribute ATS2p numeric
@attribute N.073 numeric
@attribute Eig07_AEA.ri. numeric
@attribute X3 numeric
@attribute Eig12_AEA.ri. numeric
@attribute MWC06 numeric
@attribute Eig06_AEA.bo. numeric
@attribute SNar numeric
@attribute Xt numeric
@attribute MWC05 numeric
@attribute nR05 numeric
@attribute Eig07_EA numeric
@attribute SM15_AEA.bo. numeric
@attribute Eig13_AEA.ri. numeric
@attribute Eig13_EA numeric
@attribute SM07_AEA.dm. numeric
@attribute Eig06_EA.bo. numeric
@attribute Eig01_AEA.dm. numeric
@attribute SpMax_AEA.dm. numeric
@attribute nAB numeric
@attribute P_VSA_e_2 numeric
@attribute SRW05 numeric
@attribute SRW07 numeric
@attribute IC2 numeric
@attribute X3v numeric
@attribute Eig13_EA.ri. numeric
@attribute SM06_EA.dm. numeric
@attribute Eig14_AEA.ed. numeric
@attribute piPC05 numeric
@attribute Eig07_AEA.ed. numeric
@attribute Eig13_EA.ed. numeric
@attribute SM08_AEA.ri. numeric
@attribute nROH numeric
@attribute P_VSA_p_2 numeric
@attribute Eig08_AEA.dm. numeric
@attribute Eta_betaP numeric
@attribute SM09_EA.dm. numeric
@attribute SM11_EA.dm. numeric
@attribute Eig06_AEA.ed. numeric
@attribute ATS4v numeric
@attribute Eig07_EA.ed. numeric
@attribute SM02_AEA.ri. numeric
@attribute Eig06_EA.ed. numeric
@attribute SM15_AEA.dm. numeric
@attribute SM12_EA.dm. numeric
@attribute SpMin2_Bh.s. numeric
@attribute SpDiam_EA numeric
@attribute nCsp2 numeric
@attribute X5A numeric
@attribute Eig14_AEA.ri. numeric
@attribute ATSC8v numeric
@attribute Eig01_EA numeric
@attribute SM09_AEA.bo. numeric
@attribute SpMax_EA numeric
@attribute MWC04 numeric
@attribute nCar numeric
@attribute NsOH numeric
@attribute P_VSA_LogP_2 numeric
@attribute SpDiam_EA.bo. numeric
@attribute GATS5s numeric
@attribute SpMax4_Bh.e. numeric
@attribute CATS2D_09_DA numeric
@attribute SsOH numeric
@attribute Ui numeric
@attribute Eig09_EA numeric
@attribute SM03_AEA.dm. numeric
@attribute SpMin6_Bh.p. numeric
@attribute SpDiam_EA.ed. numeric
@attribute SpAD_AEA.dm. numeric
@attribute SssNH numeric
@attribute SpMax7_Bh.v. numeric
@attribute H.048 numeric
@attribute MATS8i numeric
@attribute SpMax7_Bh.p. numeric
@attribute SpMAD_EA.dm. numeric
@attribute ATS2v numeric
@attribute ATSC5i numeric
@attribute MATS2s numeric
@attribute CATS2D_04_DL numeric
@attribute P_VSA_LogP_6 numeric
@attribute NNRS numeric
@attribute Eig08_AEA.ri. numeric
@attribute nImidazoles numeric
@attribute SsNH2 numeric
@attribute Eig10_AEA.dm. numeric
@attribute CATS2D_06_AL numeric
@attribute X0A numeric
@attribute HNar numeric
@attribute X1Mad numeric
@attribute SpAD_EA.ri. numeric
@attribute NRS numeric
@attribute SssCH2 numeric
@attribute Chi1_EA.ed. numeric
@attribute MWC03 numeric
@attribute ZM2 numeric
@attribute Eig05_AEA.ed. numeric
@attribute Chi0_EA.ed. numeric
@attribute SpMaxA_EA.ed. numeric
@attribute P_VSA_s_4 numeric
@attribute CATS2D_01_LL numeric
@attribute GGI6 numeric
@attribute Eig04_AEA.ri. numeric
@attribute ATSC6v numeric
@attribute Eig09_EA.ri. numeric
@attribute SpMaxA_EA.dm. numeric
@attribute GNar numeric
@attribute ATSC7v numeric
@attribute Eig05_EA.ed. numeric
@attribute SM14_AEA.dm. numeric
@attribute CATS2D_03_DA numeric
@attribute Eig09_AEA.ri. numeric
@attribute Eig15_AEA.ri. numeric
@attribute RDSQ numeric
@attribute Eig10_AEA.ed. numeric
@attribute SRW10 numeric
@attribute Eig04_EA numeric
@attribute SM12_AEA.bo. numeric
@attribute AMR numeric
@attribute X4A numeric
@attribute P_VSA_MR_3 numeric
@attribute SpMin5_Bh.s. numeric
@attribute SRW08 numeric
@attribute SpDiam_AEA.dm. numeric
@attribute ATS3v numeric
@attribute X1sol numeric
@attribute Eig01_AEA.bo. numeric
@attribute SpMax_AEA.bo. numeric
@attribute CATS2D_01_DD numeric
@attribute PCD numeric
@attribute ATS6p numeric
@attribute SpMin6_Bh.m. 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 SpAD_AEA.bo. numeric
@attribute Eig09_AEA.dm. numeric
@attribute IC5 numeric
@attribute CID numeric
@attribute P_VSA_m_2 numeric
@attribute SM09_EA numeric
@attribute SM08_EA numeric
@attribute SM13_EA numeric
@attribute SM10_EA numeric
@attribute SM05_EA.ed. 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 P_VSA_i_2 numeric
@attribute SM15_EA numeric
@attribute SM11_EA numeric
@attribute SM12_EA numeric
@attribute SRW06 numeric
@attribute SpMax1_Bh.e. numeric
@attribute CATS2D_06_DL numeric
@attribute RFD numeric
@attribute Eig05_AEA.ri. numeric
@attribute RCI numeric
@attribute ATSC5v numeric
@attribute Eig06_EA.ri. numeric
@attribute CATS2D_07_DL numeric
@attribute TIC2 numeric
@attribute Eig05_EA.ri. numeric
@attribute nRNHO numeric
@attribute ATS6v numeric
@attribute SpMin8_Bh.s. numeric
@attribute SpAD_EA numeric
@attribute ATS7p numeric
@attribute Eig04_EA.ri. numeric
@attribute SpMin7_Bh.s. numeric
@attribute SM12_EA.ed. numeric
@attribute ATSC2m numeric
@attribute SaaCH numeric
@attribute GGI8 numeric
@attribute SRW04 numeric
@attribute Eig01_EA.dm. numeric
@attribute SpMax_EA.dm. numeric
@attribute AAC numeric
@attribute IC0 numeric
@attribute P_VSA_LogP_3 numeric
@attribute SpMax2_Bh.i. numeric
@attribute SM10_AEA.ed. numeric
@attribute CATS2D_06_PL numeric
@attribute C.033 numeric
@attribute ATS7v numeric
@attribute Eig05_EA numeric
@attribute SM13_AEA.bo. numeric
@attribute SpAD_AEA.ri. numeric
@attribute SM06_EA.bo. numeric
@attribute MWC02 numeric
@attribute ZM1 numeric
@attribute CATS2D_08_DL numeric
@attribute SM11_AEA.ed. numeric
@attribute MPC01 numeric
@attribute MWC01 numeric
@attribute nBO numeric
@attribute SRW02 numeric
@attribute JGI5 numeric
@attribute MATS1s numeric
@attribute IC4 numeric
@attribute Eig06_AEA.ri. numeric
@attribute SpMin8_Bh.v. numeric
@attribute SM02_EA.ri. numeric
@attribute X1 numeric
@attribute SpMin6_Bh.i. numeric
@attribute Eig13_AEA.bo. numeric
@attribute SpMin8_Bh.p. numeric
@attribute nArCO numeric
@attribute ATSC6i numeric
@attribute Pol numeric
@attribute MAXDN numeric
@attribute SM13_EA.dm. numeric
@attribute Mi numeric
@attribute BBI numeric
@attribute MPC02 numeric
@attribute SM02_EA numeric
@attribute GGI7 numeric
@attribute SM03_AEA.ed. numeric
@attribute JGI8 numeric
@attribute SM14_AEA.ed. numeric
@attribute MATS4s numeric
@attribute Eig06_EA numeric
@attribute SM14_AEA.bo. numeric
@attribute Eig08_EA.ed. numeric
@attribute SM03_AEA.ri. numeric
@attribute NssNH numeric
@attribute SM02_EA.ed. numeric
@attribute SpMax3_Bh.v. numeric
@attribute P_VSA_s_5 numeric
@attribute GATS6i numeric
@attribute SpMin7_Bh.m. numeric
@attribute ATS5m numeric
@attribute Eig08_EA numeric
@attribute SM02_AEA.dm. numeric
@attribute SM08_AEA.bo. numeric
@attribute X1v numeric
@attribute ATS8p numeric
@attribute SpMin6_Bh.s. numeric
@attribute SM06_AEA.ed. numeric
@attribute BIC0 numeric
@attribute SM04_EA.ed. numeric
@attribute SM13_AEA.ed. numeric
@attribute MATS3s numeric
@attribute CIC0 numeric
@attribute Eig12_EA numeric
@attribute SM06_AEA.dm. numeric
@attribute Eig12_AEA.bo. numeric
@attribute SM07_EA numeric
@attribute Eig01_EA.bo. numeric
@attribute SM11_AEA.ri. numeric
@attribute SpMax_EA.bo. numeric
@attribute CIC1 numeric
@attribute SM09_AEA.ed. numeric
@attribute ON1V numeric
@attribute Eig07_AEA.dm. numeric
@attribute SaaN numeric
@attribute TPSA.NO. numeric
@attribute Xindex numeric
@attribute SIC1 numeric
@attribute ATS5p numeric
@attribute Psi_i_0 numeric
@attribute TIC1 numeric
@attribute SM03_AEA.bo. numeric
@attribute Chi0_EA.bo. numeric
@attribute SpMin1_Bh.v. numeric
@attribute Rbrid numeric
@attribute SpMin5_Bh.e. numeric
@attribute SpMax7_Bh.m. numeric
@attribute Eig13_EA.bo. numeric
@attribute SM15_EA.dm. numeric
@attribute O.056 numeric
@attribute ATS8i numeric
@attribute SpMin1_Bh.p. numeric
@attribute SM03_EA.ed. numeric
@attribute SM02_AEA.ed. numeric
@attribute SM07_AEA.ed. numeric
@attribute ATSC4v numeric
@attribute SpMin6_Bh.e. numeric
@attribute Eig15_EA.ri. numeric
@attribute Eig01_AEA.ed. numeric
@attribute SpMax_AEA.ed. numeric
@attribute N.072 numeric
@attribute Eig01_AEA.ri. numeric
@attribute SpMax_AEA.ri. numeric
@attribute C.039 numeric
@attribute SpMin5_Bh.i. numeric
@attribute GATS8i numeric
@attribute SM14_EA.ed. numeric
@attribute ATS7i numeric
@attribute SM06_EA numeric
@attribute SpMin8_Bh.i. numeric
@attribute CATS2D_08_LL numeric
@attribute pXC50 numeric

@data
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{0 CHEMBL1083412,1 2,2 4.344,3 5.661,4 12,5 4.263,6 12,7 5.962,8 5.916,9 5.988,10 2,11 0.086,12 5.587,13 5.944,14 4.951,15 5.587,16 6.912,17 4.073,18 4.248,19 11.698,20 4.633,21 8967,22 12.249,23 10.835,24 2.238,25 4.514,26 7.964,27 4.06,28 5.07,30 4.344,31 3.278,32 5.284,33 7.182,34 4.234,35 9.981,36 14,37 9.124,38 4,39 4.331,40 1.513,41 9.527,42 3.892,43 7.182,44 13.507,45 6,46 11,47 3.585,48 4,49 9.773,50 19,51 10.681,52 10.681,53 10.681,54 0.309,55 8,56 3.924,57 0.157,59 1.677,60 3.933,62 2.683,63 9.527,64 1.967,65 8.281,66 3.087,67 19.879,68 0.224,69 7.432,71 1.686,72 1.686,73 1.427,74 0.438,75 0.438,76 2.15,77 3.864,78 3.864,79 6,80 74.872,83 4.499,84 4.849,85 0.431,86 6.229,87 2.524,88 5.419,89 4.054,90 0.754,91 0.754,92 1,93 228.276,94 1.859,95 14,96 8.681,97 10.591,98 4.427,99 3.98,100 3.578,101 3.578,102 4.225,103 4.225,104 11.627,105 1.339,106 5.125,107 9,108 0.081,109 1.115,110 8.529,111 3.125,112 3.125,113 3.125,114 6.603,115 6,116 1,117 74.553,118 7.195,119 0.997,120 3.634,121 2,122 8.381,123 3.17,124 1.09,125 1.09,126 1.568,127 17.687,128 49.668,129 6.223,130 2.944,132 0.087,133 2.941,134 0.572,135 3.887,136 1.309,137 0.162,138 6,139 4.276,140 1,141 2.368,144 1.426,145 8,146 0.731,147 1.8,148 13.57,149 43.689,150 2,151 6.796,152 5.751,153 5.765,154 159,155 4.988,156 12.218,157 0.345,158 37.223,159 8,160 0.609,161 3.342,162 12.207,163 1.059,164 0.084,165 1.94,166 10.197,167 5.892,168 5.892,169 1,170 2.065,171 0.731,172 235.102,173 3.496,174 9.995,175 2.347,176 2.347,177 110,178 0.126,179 93.553,180 0.825,181 8.398,182 5.864,183 4.006,184 14.418,185 4.49,186 4.49,187 1,188 1.434,189 3.868,190 1.464,191 15.227,192 15.227,193 15.227,194 15.227,195 15.227,196 44.484,197 1.767,198 5.236,199 4.106,200 134.16,201 10.624,202 9.699,203 15.024,204 11.79,205 12.079,206 19.957,207 19.957,208 19.957,209 19.957,210 19.957,211 74.872,212 17.25,213 12.816,214 13.949,215 6.858,216 4.041,217 3,219 3.224,220 1,221 13.868,222 1.739,223 1,224 256.436,225 2.185,226 1,227 3.84,228 0.281,229 44.469,230 3.696,231 2.268,232 0.528,233 28.509,234 23.08,235 4.226,236 0.284,237 5.407,238 2.612,239 2.612,240 1.689,241 1.689,242 71.234,243 3.847,244 19.481,247 3.668,248 2.24,249 2.24,250 44.485,251 9.254,252 4.963,253 142,254 2,255 21.314,256 3.466,257 3.466,258 31,259 4.143,260 0.028,261 0.013,262 5.236,263 2.749,264 1.377,265 4.354,266 14.418,267 1.14,268 1.514,269 1.376,271 1.176,272 42,273 2.516,274 12.503,275 1.146,276 40,277 3.714,278 4.394,279 0.424,280 7.241,281 0.011,282 26.859,283 0.013,284 1.759,285 1.759,286 3.215,287 3.215,288 3,289 6.46,290 3.62,291 50.494,292 0.926,293 1.348,294 3.999,295 1.365,296 1.365,297 12.763,298 9.976,299 3.56,300 0.6,301 12.295,302 0.279,303 10.369,304 25.004,305 0.062,306 4.144,307 0.963,308 0.963,309 2,310 8.441,311 4.195,312 4.195,313 4.195,314 2.276,315 17.66,316 3.611,317 2.255,319 156.59,320 0.367,321 0.61,322 3.981,323 20.544,324 202.752,325 6.055,326 18.553,327 2.097,329 1.333,330 3.074,331 0.452,332 14.417,333 1,334 4.817,335 2.122,336 7.29,337 5.72,338 14.062,339 14.81,340 1.177,341 -0.241,342 6.659,343 6.659,344 3,345 4.092,346 4.092,348 1.298,349 0.885,350 33.212,351 4.97,352 7.717,353 1.017,354 4,355 5.488}
{0 CHEMBL1083438,1 1,2 3.135,3 4.392,4 6,5 3.135,6 6,7 4.246,8 4.589,9 4.394,10 1,11 0.067,12 2.636,13 3.903,14 4.299,15 2.636,16 5.602,17 3.954,18 3.332,19 10.728,20 3.68,21 1572,22 11.327,23 9.927,24 0.758,25 3.966,26 6.106,27 3.296,28 4.595,30 2.944,31 1.316,32 4.573,33 3.838,34 2.708,35 9.139,36 7,37 8.341,38 3,39 2.89,40 1.181,41 5.569,42 3.258,43 3.838,44 10.259,45 4,46 9,47 3.322,48 3,49 7.454,50 12,51 8.643,52 8.643,53 8.643,54 0.327,55 4,56 3.849,57 0.137,59 1,60 3.354,62 2,63 5.569,64 0.279,65 7.559,66 2.5,67 12.019,68 0.288,69 6.763,71 1,72 1,74 -1,75 -1,76 1.5,77 3.864,78 3.864,79 6,80 71.427,83 4.371,84 2.254,85 -1,86 4.828,87 1,88 4.629,89 3.247,90 -2.347,91 -2.347,92 1,93 168.735,94 1.048,95 10.5,96 6.595,97 8.046,98 3.367,99 3.212,100 2.136,101 2.136,102 2.351,103 2.351,104 8.844,105 1.074,106 4.817,107 9,108 0.098,109 -0.285,110 4.388,111 2.817,112 2.817,113 2.817,114 5.989,115 6,116 1,117 57.669,118 6.68,119 1.321,120 3.291,121 1,122 8.244,123 2.807,124 0.103,125 0.103,126 1.062,127 14.765,128 30.406,129 6.075,130 2.392,132 0.057,133 2.365,134 0.574,135 3.323,136 0.556,137 0.059,138 5,139 4.276,140 1,141 1.494,144 0.794,145 3,146 0.741,147 1.754,148 8.629,149 26.307,150 1,151 0.671,152 3.694,153 5.198,154 90,155 3.544,156 7.88,157 0.455,158 47.381,159 7,160 0.246,161 2.737,162 4.315,163 0.105,164 0.109,165 1.882,166 4.447,167 2.883,168 2.883,169 1,170 1.134,171 -0.469,172 113.874,173 1.937,174 9.229,175 1.729,176 1.729,177 66.903,178 0.148,179 42.806,180 0.218,181 7.726,182 5.864,183 3.359,184 9.13,185 4.162,186 4.162,187 1,188 1.205,189 2.986,190 1.125,191 9.304,192 9.304,193 9.304,194 9.304,195 9.304,196 26.606,197 1,198 4.676,199 3.642,200 121.921,201 9.545,202 8.77,203 13.595,204 10.677,205 10.809,206 12.613,207 12.613,208 12.613,209 12.613,210 12.613,211 71.427,212 15.63,213 11.568,214 12.642,215 6.263,216 3.927,217 2,219 2.376,220 1,221 5.202,222 1.02,223 1,224 148.609,225 1.365,226 1,227 2.99,229 26.393,230 2.923,231 1.735,233 25.923,234 11.587,235 8.339,236 0.082,237 4.875,238 2.071,239 2.071,240 1.723,241 1.723,242 90.187,243 3.8,244 18.285,247 2.897,248 1.385,249 1.385,250 26.364,251 8.478,252 4.443,253 84,255 20.034,256 2.996,257 2.996,258 19,259 3.664,260 0.022,261 -0.052,262 4.676,263 2.027,264 0.792,265 3.839,266 9.13,267 0.821,268 0.5,269 0.791,271 0.493,272 22,273 2.293,274 9.493,275 1.142,276 23,277 3.178,278 3.85,279 0.134,280 6.578,281 0.007,282 25.326,283 -0.058,284 1.009,285 1.009,286 0.92,287 0.92,288 3,289 5.753,290 3.296,291 50.494,292 0.899,293 1.005,294 3.196,295 0.513,296 0.513,297 12.026,298 5.704,299 2.874,300 0.092,301 11.419,302 0.324,303 9.351,304 23.556,305 -0.009,306 3.364,307 -0.777,308 -0.777,309 0.558,310 7.515,311 3.68,312 3.68,313 3.68,314 1.419,315 16.545,316 1.849,317 1.324,319 107.53,320 0.527,321 0.721,322 3.089,323 12.523,324 124.735,325 5.546,326 11.46,327 2.004,329 0.903,330 2.555,331 -1.5,332 10.94,333 1,334 4.012,335 2.001,336 6.358,337 5.118,338 13.109,339 6.064,340 0.886,341 -1.456,342 6.042,343 6.042,344 3,345 3.82,346 3.82,348 0.865,349 0.893,350 30.215,351 4.093,352 6.95,353 0.354,354 4,355 5}
{0 CHEMBL1083439,1 1,2 3.178,3 4.417,4 6,5 3.219,6 6,7 4.274,8 4.569,9 4.442,10 1,11 0.067,12 2.882,13 3.903,14 4.326,15 2.882,16 5.775,17 3.956,18 3.401,19 10.771,20 3.68,21 2093,22 11.374,23 9.975,24 0.987,25 4.003,26 6.106,27 3.367,28 4.803,30 3.045,31 1.654,32 4.658,33 4.191,34 2.833,35 9.192,36 7,37 8.4,38 3,39 3.045,40 1.314,41 6.069,42 3.332,43 4.191,44 10.259,45 7,46 9,47 3.322,48 6,49 7.454,50 14,51 8.643,52 8.643,53 8.643,54 0.329,55 5,56 3.849,57 0.136,59 1,60 3.525,62 2,63 6.069,64 0.426,65 7.623,66 2.546,67 13.405,68 0.273,69 6.834,71 1,72 1,73 0.279,74 -0.765,75 -0.765,76 1.5,77 3.864,78 3.864,79 6,80 76.496,83 4.375,84 2.754,85 -0.803,86 4.828,87 1.44,88 4.649,89 3.247,90 -1.629,91 -1.629,92 1,93 168.735,94 1.324,95 10.5,96 6.595,97 8.046,98 3.44,99 3.384,100 2.136,101 2.136,102 2.515,103 2.515,104 8.844,105 1.074,106 4.817,107 9,108 0.099,110 5.888,111 2.817,112 2.817,113 2.817,114 6.066,115 6,116 1,117 62.738,118 6.68,119 1.185,120 3.427,121 2,122 8.291,123 2.807,124 0.436,125 0.436,126 1.196,127 14.765,128 33.091,129 6.348,130 2.715,132 0.061,133 2.693,134 0.52,135 3.465,136 0.709,137 0.079,138 7,139 4.276,140 1,141 1.972,144 0.874,145 4,146 0.738,147 1.775,148 9.629,149 28.854,150 1,151 2.703,152 4.194,153 5.283,154 98,155 3.736,156 8.88,157 0.412,158 47.381,159 9,160 0.205,161 2.766,162 6.316,163 0.429,164 0.099,165 1.893,166 5.969,167 3.388,168 3.388,169 1,170 1.426,171 -0.125,172 128.59,173 2.324,174 9.277,175 1.767,176 1.767,177 76.105,178 0.15,179 42.806,180 0.332,181 7.786,182 5.864,183 3.509,184 10.13,185 4.162,186 4.162,187 1,188 1.154,189 3.235,190 1.181,191 10.304,192 10.304,193 10.304,194 10.304,195 10.304,196 29.104,197 1,198 4.872,199 3.742,200 126.99,201 9.545,202 8.791,203 13.595,204 10.689,205 10.809,206 14.027,207 14.027,208 14.027,209 14.027,210 14.027,211 76.496,212 15.63,213 11.568,214 12.648,215 6.337,216 3.928,217 4,219 2.646,220 1,221 7.391,222 1.101,223 2,224 175.003,225 1.646,226 1,227 3.194,228 0.002,229 28.939,230 3.167,231 1.761,232 0.136,233 25.923,234 14.937,235 8.461,236 0.132,237 4.963,238 2.071,239 2.071,240 1.653,241 1.653,242 90.187,243 3.838,244 18.289,247 3.106,248 1.635,249 1.635,250 28.908,251 8.486,252 4.533,253 92,255 20.037,256 3.091,257 3.091,258 21,259 3.761,260 0.023,261 -0.03,262 4.872,263 2.108,264 1.011,265 3.922,266 10.13,267 0.821,268 0.65,269 1.007,271 0.642,272 24,273 2.211,274 9.493,275 1.141,276 25,277 3.258,278 3.932,279 0.134,280 6.632,281 0.01,282 25.327,283 0.005,284 1.125,285 1.125,286 2.036,287 2.036,288 3,289 5.802,290 3.38,291 50.494,292 0.946,293 1.119,294 3.294,295 0.952,296 0.952,297 12.039,298 6.704,299 3.111,300 0.218,301 11.44,302 0.299,303 9.368,304 23.557,305 0.033,306 3.669,307 -0.633,308 -0.633,309 0.743,310 7.515,311 3.68,312 3.68,313 3.68,314 1.768,315 16.552,316 2.349,317 1.426,319 107.53,320 0.489,321 0.668,322 3.329,323 14.156,324 142.174,325 5.599,326 12.875,327 2.005,329 1.075,330 2.687,331 -1.159,332 10.94,333 1,334 4.327,335 2.002,336 6.358,337 5.187,338 13.122,339 8.459,340 0.886,341 -1.207,342 6.042,343 6.042,344 3,345 3.82,346 3.82,348 1.02,349 0.885,350 30.215,351 4.402,352 6.987,353 0.525,354 5,355 7.536}
{0 CHEMBL1083440,1 1,2 3.219,3 4.429,4 6,5 3.258,6 6,7 4.288,8 4.579,9 4.406,10 1,11 0.067,12 3.007,13 3.999,14 4.339,15 3.007,16 5.855,17 3.957,18 3.434,19 10.792,20 3.68,21 2392,22 11.398,23 9.998,24 1.112,25 4.021,26 6.106,27 3.401,28 4.804,30 3.091,31 1.831,32 4.691,33 4.368,34 2.944,35 9.218,36 7,37 8.428,38 3,39 3.045,40 1.381,41 6.319,42 3.367,43 4.368,44 10.259,45 7,46 9,47 3.322,48 6,49 7.454,50 15,51 8.643,52 8.643,53 8.643,54 0.33,55 5,56 3.849,57 0.136,59 1.019,60 3.6,62 2.026,63 6.319,64 0.537,65 7.654,66 2.551,67 14.099,68 0.266,69 6.868,71 1.008,72 1.008,73 0.279,74 -0.762,75 -0.762,76 1.5,77 3.864,78 3.864,79 6,80 79.03,83 4.302,84 3.004,85 -0.79,86 4.828,87 1.523,88 4.658,89 3.292,90 -1.626,91 -1.626,92 1,93 168.735,94 1.324,95 10.5,96 6.595,97 8.046,98 3.465,99 3.46,100 2.305,101 2.305,102 2.656,103 2.656,104 8.844,105 1.085,106 4.817,107 9,108 0.1,109 0.212,110 6.824,111 2.817,112 2.817,113 2.817,114 6.103,115 6,116 1,117 65.273,118 6.68,119 1.124,120 3.473,122 8.309,123 2.807,124 0.639,125 0.639,126 1.268,127 14.765,128 34.448,129 6.433,130 2.715,132 0.109,133 2.735,134 0.496,135 3.53,136 0.785,137 0.085,138 7,139 4.276,140 1,141 2,144 1,145 5,146 0.737,147 1.784,148 10.129,149 30.162,150 1,151 3.875,152 4.444,153 5.323,154 102,155 3.798,156 9.38,157 0.393,158 47.381,159 10,160 0.205,161 2.798,162 7.489,163 0.628,164 0.094,165 1.898,166 6.949,167 3.529,168 3.529,169 1,170 1.625,172 136.059,173 2.476,174 9.301,175 1.801,176 1.801,177 80.706,178 0.151,179 42.806,180 0.365,181 7.815,182 5.864,183 3.576,184 10.63,185 4.162,186 4.162,187 1,188 1.13,189 3.35,190 1.195,191 10.804,192 10.804,193 10.804,194 10.804,195 10.804,196 30.468,197 1.034,198 4.961,199 3.788,200 129.524,201 9.545,202 8.802,203 13.595,204 10.695,205 10.809,206 14.734,207 14.734,208 14.734,209 14.734,210 14.734,211 79.03,212 15.63,213 11.568,214 12.651,215 6.372,216 3.928,217 6,219 2.695,220 1,221 8.539,222 1.248,223 3,224 184.965,225 1.697,226 1,227 3.286,228 0.062,229 30.246,230 3.28,231 1.792,232 0.218,233 25.923,234 16.532,235 8.505,236 0.082,237 5.004,238 2.071,239 2.071,240 1.622,241 1.622,242 90.187,243 3.85,244 18.291,247 3.205,248 1.682,249 1.682,250 30.202,251 8.49,252 4.575,253 96,254 1,255 20.038,256 3.135,257 3.135,258 22,259 3.807,260 0.022,261 -0.021,262 4.961,263 2.256,264 1.086,265 3.961,266 10.63,267 0.893,268 0.742,269 1.062,271 0.719,272 25,273 2.187,274 9.493,275 1.141,276 26,277 3.296,278 3.97,279 0.165,280 6.658,281 0.006,282 25.327,283 0.025,284 1.268,285 1.268,286 2.136,287 2.136,288 3,289 5.826,290 3.423,291 50.494,292 0.944,293 1.181,294 3.343,295 1,296 1,297 12.046,298 7.204,299 3.227,300 0.282,301 11.449,302 0.289,303 9.376,304 23.558,305 0.047,306 3.805,307 -0.509,308 -0.509,309 1,310 7.515,311 3.68,312 3.68,313 3.68,314 1.948,315 16.555,316 2.599,317 1.543,319 107.53,320 0.473,321 0.641,322 3.434,323 14.972,324 149.581,325 5.625,326 13.582,327 2.006,329 1.164,330 2.687,331 -0.963,332 10.94,333 1,334 4.458,335 2.003,336 6.358,337 5.22,338 13.129,339 9.605,340 0.939,341 -1,342 6.042,343 6.042,344 3,345 3.82,346 3.82,348 1.108,349 0.845,350 30.215,351 4.538,352 7.006,353 0.663,354 5,355 5.572}
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{0 CHEMBL1631915,1 6,2 4.554,3 5.773,4 26,5 4.443,6 20,7 6.32,8 6.037,9 6.65,10 3,11 0.088,12 6.787,13 6.995,14 5.178,15 6.787,16 7.885,17 4.019,18 4.394,19 11.747,20 4.081,21 34218,22 12.309,23 10.9,24 2.379,25 4.723,26 6.597,27 4.205,28 5.584,30 4.682,31 3.548,32 5.981,33 8.435,34 4.942,35 10.063,36 17,37 9.219,38 16,39 4.82,40 1.699,41 10.975,42 4.025,43 8.435,44 10.8,45 5,46 15,47 4,48 13,49 7.975,50 25,51 9.278,52 9.278,53 9.278,54 0.3,55 12,56 3.917,57 0.163,59 1.719,60 4.064,62 2.736,63 10.975,64 1.743,65 8.387,66 3.367,67 23.345,68 0.207,69 7.547,71 1.761,72 1.761,73 1.578,74 0.67,75 0.67,76 2.615,77 3.864,78 3.864,79 12,80 147.051,83 4.955,84 5.255,85 0.601,86 5.277,87 2.864,88 5.653,89 4.519,90 1.553,91 1.553,92 1,93 158.579,94 2.268,95 18,96 7.056,97 8.541,98 4.986,99 4.206,100 4.645,101 4.645,102 5.892,103 5.892,104 9.38,105 1.187,106 4.931,107 16,108 0.085,109 1.36,110 21.429,111 2.931,112 2.931,113 2.931,114 6.723,115 12,116 1,117 54.341,118 6.872,119 1.034,120 3.658,121 3,122 8.575,123 3.322,124 1.481,125 1.481,126 1.558,127 15.712,128 54.144,129 4.552,130 3.078,132 -0.044,133 3.061,134 0.463,135 4.024,136 1.875,137 -0.001,138 4,140 0.333,141 2.565,144 1.831,145 10,146 0.711,147 1.922,148 15.31,149 47.902,150 1,151 3.412,152 6.469,153 5.889,154 180,155 4.988,156 13.81,157 0.265,158 96.169,159 13,160 0.511,161 3.364,162 21.41,163 1.43,164 0.059,165 2.029,166 21.875,167 5.899,168 5.899,169 3,170 2.45,171 1.294,172 288.923,173 3.626,174 10.068,175 2.345,176 2.345,177 124.755,178 0.128,179 53.806,180 0.871,181 8.494,182 5.864,183 4.161,184 16.084,185 4.249,186 4.249,187 1,188 2.967,189 4.421,190 1.579,191 17.186,192 17.186,193 17.186,194 17.186,195 17.186,196 49.95,197 1.881,198 5.68,199 4.219,200 179.534,201 10.467,202 9.64,203 14.644,204 11.619,205 11.807,206 22.585,207 22.585,208 22.585,209 22.585,210 22.585,211 147.051,212 16.736,213 12.556,214 13.651,215 6.967,216 3.997,217 6,218 0.286,219 3.103,220 1.238,221 19.584,222 1.935,223 3,224 312.162,225 2.089,226 1,227 4.344,228 0.543,229 49.561,230 4.427,231 2.374,232 0.614,233 27.199,234 25.463,235 13.148,236 0.369,237 5.525,238 2.071,239 2.071,240 1.52,241 1.52,242 128.092,243 3.915,244 19.203,247 4.336,248 2.115,249 2.115,250 49.448,251 9.304,252 5.081,253 160,254 1,255 20.969,256 3.584,257 3.584,258 35,259 4.263,260 0.018,261 -0.022,262 5.68,263 3.017,264 1.36,265 4.447,266 16.084,267 1.225,268 1.892,269 1.349,271 2,272 49,273 2.079,274 10.008,275 1.128,276 45,277 3.829,278 4.511,279 0.514,280 7.322,281 0.008,282 26.301,283 -0.098,284 2.081,285 2.081,286 3.564,287 3.564,288 2,289 6.538,290 3.652,291 32.483,292 1.014,293 1.475,294 4.242,295 1.61,296 1.61,297 12.746,298 11.005,299 4.332,300 0.662,301 12.253,302 0.245,303 10.284,304 24.519,305 0.076,306 4.457,307 0.776,308 0.776,309 1.925,310 8.366,311 3.872,312 3.872,313 3.872,314 2.274,315 17.446,316 3.717,317 2.501,319 106.12,320 0.329,321 0.62,322 4.348,323 23.107,324 233.329,325 6.158,326 20.67,327 2.045,328 3,329 1.477,330 3.168,331 0.792,332 11.465,333 1,334 5.455,335 2.048,336 7.235,337 5.826,338 13.967,339 18.383,340 1.269,341 0.356,342 6.21,343 6.21,344 2,345 3.892,346 3.892,348 1.431,349 1.016,350 31.57,351 5.513,352 7.751,353 1.021,354 17,355 7.107}
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{0 CHEMBL2011675,1 1,2 3.664,3 5.205,4 6,5 3.611,6 6,7 5.221,8 5.441,9 5.332,10 1,11 0.073,12 3.201,13 5.577,14 4.638,15 3.201,16 5.881,17 4.003,18 3.638,19 11.179,20 2.931,21 2089,22 11.749,23 10.341,24 1.069,25 4.294,26 4.33,27 3.526,28 4.559,30 3.367,31 1.915,32 5.301,33 4.387,34 3.135,35 9.514,36 10,37 8.677,38 6,39 3.135,40 1.511,41 6.411,42 3.466,43 4.387,44 6.513,45 2,46 10,47 3.459,49 5.054,50 17,51 9.441,52 9.441,53 9.441,54 0.324,55 4,56 3.9,57 0.136,59 1,60 3.626,62 2,63 6.411,64 0.07,65 7.857,66 2.507,67 12.542,68 0.282,69 7.022,71 1,72 1,74 -1,75 -1,76 1.5,77 3.744,78 3.744,79 6,80 115.948,83 4.416,84 3.083,85 -0.911,86 3.617,87 1.449,88 5.102,89 3.414,90 -2,91 -2,92 1,93 96.098,94 1,95 12.5,96 0.125,97 0.082,98 3.841,99 3.686,100 2.275,101 2.275,102 2.991,103 2.991,104 5.782,105 1.072,106 4.968,107 12,108 0.087,109 -0.08,110 6.946,111 2.968,112 2.968,113 2.968,114 6.213,115 6,116 1,118 6.821,119 0.652,120 3.416,122 8.57,123 3,124 0.43,125 0.43,126 1.239,127 16.167,128 32.559,130 2.715,132 0.082,133 2.723,134 0.351,135 3.562,136 1.043,137 0.201,138 1,140 1,141 1.762,144 0.386,145 3,146 0.761,147 1.636,148 9.479,149 30.659,150 1,152 3.667,153 5.38,154 108,155 4.542,156 7.788,157 0.45,158 103.901,159 10,160 0.468,161 3.135,162 11.229,163 0.433,164 0.069,165 1.817,166 7.812,167 4.749,168 4.749,170 1.447,171 -0.1,172 138.921,173 2.214,174 9.584,175 2.134,176 2.134,177 86.727,178 0.133,180 0.504,181 8.018,182 5.744,183 3.696,184 9.807,185 4.28,186 4.28,188 1.912,189 3.583,190 1.417,191 10.285,192 10.285,193 10.285,194 10.285,195 10.285,196 32.199,197 0.91,198 4.559,199 3.731,200 119.072,201 10.238,202 9.328,203 14.447,204 11.35,205 11.527,206 13.19,207 13.19,208 13.19,209 13.19,210 13.19,211 115.948,212 16.567,213 12.338,214 13.42,215 6.494,216 3.975,217 1,219 2.835,220 1,221 12.694,222 1.212,223 1,224 185.458,225 1.825,227 3.428,228 0.218,229 30.91,230 3.381,231 2.116,232 0.268,233 27.122,234 15.878,235 7.427,236 0.152,237 5.043,238 1.447,239 1.447,240 1.428,241 1.428,242 66.334,243 3.826,244 19.038,247 3.294,248 1.838,249 1.838,250 30.996,251 8.903,252 4.595,253 98,254 1,255 20.832,256 3.091,257 3.091,258 21,259 3.761,260 0.029,261 -0.093,262 4.559,263 2.227,264 1.107,265 4.029,266 9.807,267 0.836,268 0.494,269 1.067,270 1,271 0.928,272 28,273 2.666,274 0.054,275 1.126,276 28,277 3.367,278 4.043,279 0.247,280 6.919,281 0.01,282 26.252,283 -0.097,284 1.261,285 1.261,286 1.749,287 1.749,289 6.116,290 3.407,292 0.752,293 1.194,294 3.413,295 0.717,296 0.717,297 12.459,298 6.72,299 3.302,300 0.469,301 11.967,302 0.254,303 9.933,304 24.441,305 -0.042,306 3.964,307 -1,308 -1,309 0.5,310 8.141,311 3.821,312 3.821,313 3.821,314 1.947,315 17.252,316 2.34,317 1.351,319 57.61,320 0.568,321 0.639,322 3.76,323 14.388,324 144.72,325 5.785,326 11.826,327 2.043,329 1.222,330 2.687,331 -1,332 0.035,334 4.453,335 2.039,336 6.952,337 5.38,338 13.713,339 12.419,340 0.934,341 -1.064,342 6.343,343 6.343,345 3.983,346 3.983,347 1,348 1.165,349 0.896,350 31.56,351 4.441,352 7.385,353 0.804,354 2,355 4.137}
{0 CHEMBL2012812,1 4,2 4.828,3 5.931,4 24,5 4.71,6 22,7 6.594,8 6.261,9 6.477,10 3,11 0.087,12 7.871,13 6.689,14 5.311,15 7.871,16 7.93,17 4.168,18 4.605,19 12.111,20 4.539,21 33369,22 12.657,23 11.24,24 3.24,25 4.837,26 6.983,27 4.454,28 5.677,29 81.755,30 4.977,31 5.046,32 6.622,33 10.456,34 5.13,35 10.384,36 22,37 9.516,38 11,39 5.043,40 1.859,41 12.893,42 4.234,43 10.456,44 10.889,45 11,46 15,47 4,48 18,49 8.268,50 29,51 10.338,52 10.338,53 10.338,54 0.307,55 8,56 4.053,57 0.163,58 6.823,59 2.159,60 4.347,61 1,62 3.15,63 12.893,64 2.326,65 8.668,66 3.55,67 26.759,68 0.193,69 7.803,70 1,71 2.13,72 2.13,73 2.218,74 1.217,75 1.217,76 2.71,77 3.847,78 3.847,79 10,80 125.13,81 2.398,82 4.727,83 4.807,84 7.086,85 1.213,86 5.731,87 3.579,88 5.698,89 4.89,90 3.019,91 3.019,93 247.45,94 2.315,95 15.5,96 7.478,97 8.838,98 5.103,99 4.509,100 5.632,101 5.632,102 5.896,103 5.896,104 9.573,105 1.356,106 5.092,107 13,108 0.08,109 2.069,110 32.779,111 3.092,112 3.092,113 3.092,114 6.967,115 8,117 125.216,118 7.474,119 1.137,120 3.709,121 2,123 3.459,124 1.795,125 1.795,126 1.764,127 17.129,128 65.554,129 11.3,130 3.291,131 1,132 0.039,133 3.294,134 0.5,135 4.275,136 2.661,137 0.105,138 9,139 13.915,140 0.667,141 2.974,143 5.215,144 1.992,145 11,146 0.731,147 1.791,148 18.323,149 61.262,150 2,151 3.114,152 7.481,153 6.107,154 224,155 5.486,156 15.621,157 0.246,158 73.428,159 13,160 1.336,161 3.679,162 30.877,163 1.752,164 0.048,165 1.952,166 31.233,167 7.226,168 7.226,169 3,170 2.774,171 1.938,172 390.239,173 4.199,174 10.32,175 2.689,176 2.689,177 149.832,178 0.123,180 1.048,181 8.739,182 5.847,183 4.437,184 19.028,185 4.53,186 4.53,188 1.974,189 4.753,190 1.766,191 20.738,192 20.738,193 20.738,194 20.738,195 20.738,196 62.894,197 2.186,198 5.867,199 4.394,200 246.856,201 11.014,202 10.091,203 15.328,204 12.157,205 12.362,206 26.068,207 26.068,208 26.068,209 26.068,210 26.068,211 125.13,212 17.501,213 13.166,214 14.275,215 7.204,216 4.133,217 14,218 0.091,219 3.418,220 1.091,221 27.327,222 2.278,223 11,224 394.187,225 2.416,227 4.683,228 0.693,229 61.77,230 4.773,231 2.655,232 0.947,233 28.368,234 34.979,235 9.525,236 0.757,237 5.746,238 2,239 2,240 1.547,241 1.547,242 46.952,243 3.957,244 19.778,245 1,246 1,247 4.695,248 2.417,249 2.417,250 61.721,251 9.588,252 5.293,253 198,254 9,255 21.582,256 3.761,257 3.761,258 42,259 4.443,260 0.024,261 -0.041,262 5.867,263 3.26,264 1.592,265 4.725,266 19.028,267 1.496,268 2.5,269 1.601,271 2.969,272 60,273 2.267,274 10.185,275 1.14,276 57,277 4.06,278 4.745,279 1.133,280 7.63,281 0.011,282 27.037,283 -0.084,284 2.233,285 2.233,286 5.184,287 5.184,288 4,289 6.858,290 3.649,291 88.829,292 1.033,293 1.719,294 4.587,295 1.98,296 1.98,297 13.061,298 14.069,299 4.774,300 1.015,301 12.678,302 0.236,303 10.734,304 25.213,305 -0.074,306 4.811,307 1.325,308 1.325,309 2.652,310 8.864,311 4.474,312 4.474,313 4.474,314 2.97,315 17.982,316 5.188,317 2.555,319 175.28,320 0.349,321 0.533,322 4.651,323 28.268,324 277.758,325 6.386,326 24.159,327 2.034,328 1,329 1.654,330 3.322,331 1.455,332 11.526,334 5.959,335 2.03,336 7.67,337 6.094,338 14.428,339 26.84,340 1.549,341 0.929,342 6.542,343 6.542,344 5,345 4.079,346 4.079,348 1.599,349 0.952,350 32.953,351 5.977,352 8.116,353 1.297,354 15,355 5.569}
{0 CHEMBL2012813,1 4,2 4.89,3 5.944,4 24,5 4.754,6 22,7 6.601,8 6.28,9 6.488,10 3,11 0.084,12 8.061,13 6.707,14 5.335,15 8.061,16 8.011,17 4.169,18 4.644,19 12.196,20 4.666,21 36682,22 12.74,23 11.324,24 3.489,25 4.899,26 7.291,27 4.5,28 5.773,29 87.883,30 5.011,31 5.398,32 6.751,33 10.827,34 5.193,35 10.463,36 23,37 9.593,38 12,39 5.088,40 1.875,41 14.354,42 4.317,43 10.827,44 11.549,45 8,46 15,47 4,48 18,49 8.684,50 32,51 10.338,52 10.338,53 10.338,54 0.3,55 10,56 4.054,57 0.163,58 6.823,59 2.22,60 4.425,61 1,62 3.218,63 14.354,64 2.341,65 8.738,66 3.594,67 27.857,68 0.189,69 7.873,70 1,71 2.203,72 2.203,73 2.271,74 1.268,75 1.268,76 2.773,77 3.889,78 3.889,79 10,80 145.315,81 2.398,82 4.727,83 4.866,84 8.085,85 1.261,86 5.942,87 3.597,88 5.711,89 5.096,90 3.163,91 3.163,93 199.667,94 2.341,95 15.5,96 7.87,97 9.333,98 5.294,99 4.605,100 5.892,101 5.892,102 6.337,103 6.337,104 10.106,105 1.357,106 5.094,107 13,108 0.078,109 2.149,110 37.804,111 3.094,112 3.094,113 3.094,114 7.027,115 8,117 79.967,118 7.474,119 1.182,120 3.739,121 1,123 3.459,124 1.846,125 1.846,126 1.806,127 17.433,128 68.907,129 8.797,130 3.312,131 1,132 0.002,133 3.314,134 0.508,135 4.345,136 2.977,137 0.059,138 7,139 13.915,140 0.667,141 2.979,144 2.148,145 14,146 0.734,147 1.775,148 19.297,149 64.017,150 2,151 4.264,152 7.646,153 6.168,154 238,155 5.546,156 16.257,157 0.235,158 93.774,159 14,160 1.581,161 3.723,162 34.497,163 1.8,164 0.05,165 1.941,166 36.159,167 7.29,168 7.29,169 3,170 2.824,171 1.959,172 419.341,173 4.237,174 10.408,175 2.736,176 2.736,177 161.085,178 0.122,180 1.078,181 8.815,182 5.889,183 4.525,184 19.993,185 4.53,186 4.53,188 1.95,189 4.85,190 1.843,191 21.579,192 21.579,193 21.579,194 21.579,195 21.579,196 65.533,197 2.311,198 5.916,199 4.441,200 219.257,201 11.184,202 10.232,203 15.54,204 12.328,205 12.542,206 27.49,207 27.49,208 27.49,209 27.49,210 27.49,211 145.315,212 17.731,213 13.358,214 14.472,215 7.268,216 4.134,217 10,218 0.091,219 3.428,220 1.091,221 31.493,222 2.419,223 9,224 433.082,225 2.447,227 4.767,228 0.945,229 64.595,230 4.892,231 2.694,232 0.962,233 28.624,234 38.947,235 9.596,236 0.788,237 5.796,238 2.178,239 2.178,240 1.484,241 1.484,242 46.952,243 3.967,244 19.993,246 1,247 4.801,248 2.432,249 2.432,250 64.533,251 9.625,252 5.342,253 208,254 8,255 21.814,256 3.807,257 3.807,258 44,259 4.489,260 0.023,261 -0.022,262 5.916,263 3.39,264 1.661,265 4.774,266 19.993,267 1.559,268 2.557,269 1.639,271 3.28,272 66,273 2.251,274 10.795,275 1.138,276 60,277 4.111,278 4.796,279 1.236,280 7.714,281 0.011,282 27.311,283 -0.108,284 2.345,285 2.345,286 5.87,287 5.87,288 3,289 6.942,290 3.66,291 70.818,292 1.034,293 1.728,294 4.64,295 1.986,296 1.986,297 13.136,298 15.231,299 4.899,300 1.043,301 12.822,302 0.223,303 10.879,304 25.473,305 -0.046,306 4.992,307 1.338,308 1.338,309 2.664,310 9.009,311 4.474,312 4.474,313 4.474,314 3.188,315 18.181,316 5.9,317 2.578,319 140.47,320 0.348,321 0.508,322 4.751,323 30.073,324 292.58,325 6.429,326 25.658,327 2.034,328 1,329 1.67,330 3.343,331 1.489,332 12.262,334 6.087,335 2.03,336 7.806,337 6.159,338 14.592,339 29.944,340 1.613,341 0.951,342 6.543,343 6.543,344 4,345 4.08,346 4.08,348 1.615,349 1.002,350 33.206,351 6.084,352 8.223,353 1.347,354 15,355 7.412}
{0 CHEMBL2012814,1 6,2 5.037,3 5.998,4 29,5 4.89,6 25,7 6.651,8 6.324,9 6.548,10 4,11 0.089,12 9.046,13 6.766,14 5.405,15 9.046,16 8.464,17 4.17,18 4.771,19 12.322,20 4.666,21 66677,22 12.86,23 11.441,24 3.983,25 4.943,26 7.291,27 4.635,28 5.792,29 178.192,30 5.193,31 6.293,32 6.833,33 12.142,34 5.403,35 10.569,36 26,37 9.69,38 14,39 5.283,40 1.855,41 14.816,42 4.394,43 12.142,44 11.549,45 8,46 15,47 4,48 20,49 8.684,50 33,51 10.581,52 10.581,53 10.581,54 0.295,55 10,56 4.054,57 0.174,58 7.413,59 2.234,60 4.479,61 1,62 3.234,63 14.816,64 2.518,65 8.825,66 3.605,67 29.937,68 0.183,69 7.95,70 2,71 2.222,72 2.222,73 2.331,74 1.334,75 1.334,76 2.78,77 3.909,78 3.909,79 10,80 135.268,81 3.045,82 5.352,83 4.846,84 8.607,85 1.321,86 5.942,87 3.628,88 5.769,89 5.097,90 3.197,91 3.197,93 199.667,94 2.469,95 15.5,96 7.87,97 9.333,98 5.34,99 4.622,100 5.892,101 5.892,102 6.576,103 6.576,104 10.106,105 1.358,106 5.118,107 13,108 0.077,109 2.191,110 38.959,111 3.118,112 3.118,113 3.118,114 7.094,115 8,117 87.142,118 7.474,119 1.283,120 3.79,121 1,123 3.459,124 1.874,125 1.874,126 1.79,127 17.691,128 71.991,129 8.966,130 3.313,131 1,132 0.017,133 3.317,134 0.486,135 4.398,136 3.019,137 0.056,138 8,139 13.915,140 0.5,141 2.981,144 2.157,145 14,146 0.719,147 1.856,148 19.971,149 67.315,150 2,151 6.157,152 8.025,153 6.225,154 252,155 5.589,156 17.03,157 0.23,158 76.552,159 15,160 1.488,161 3.725,162 35.238,163 1.839,164 0.047,165 2.006,166 37.063,167 7.37,168 7.37,169 3,170 2.859,171 1.976,172 445.625,173 4.309,174 10.479,175 2.737,176 2.737,177 163.877,178 0.119,180 1.14,181 8.875,182 5.909,183 4.554,184 20.655,185 4.53,186 4.53,188 1.93,189 4.88,190 1.848,191 22.636,192 22.636,193 22.636,194 22.636,195 22.636,196 68.755,197 2.314,198 5.978,199 4.476,200 209.21,201 11.268,202 10.308,203 15.674,204 12.426,205 12.691,206 28.645,207 28.645,208 28.645,209 28.645,210 28.645,211 135.268,212 17.891,213 13.467,214 14.594,215 7.319,216 4.135,217 11,218 0.16,219 3.441,220 1.16,221 30.971,222 2.432,223 10,224 436.17,225 2.448,227 4.799,228 0.958,229 67.924,230 4.931,231 2.695,232 1.035,233 29.009,234 39.969,235 9.642,236 0.851,237 5.844,238 2.178,239 2.178,240 1.484,241 1.484,242 46.952,243 4.007,244 20.083,246 1,247 4.845,248 2.445,249 2.445,250 67.858,251 9.641,252 5.389,253 218,254 8,255 21.915,256 3.85,257 3.85,258 46,259 4.533,260 0.021,261 -0.01,262 5.978,263 3.391,264 1.694,265 4.822,266 20.655,267 1.54,268 2.645,269 1.683,271 3.387,272 67,273 2.237,274 10.795,275 1.136,276 63,277 4.159,278 4.844,279 1.236,280 7.761,281 0.011,282 27.45,283 -0.098,284 2.345,285 2.345,286 5.875,287 5.875,288 3,289 7.002,290 3.666,291 70.818,292 1.027,293 1.793,294 4.663,295 1.988,296 1.988,297 13.168,298 15.931,299 4.939,300 1.054,301 12.875,302 0.222,303 10.974,304 25.599,305 -0.048,306 5.008,307 1.536,308 1.536,309 2.743,310 9.069,311 4.474,312 4.474,313 4.474,314 3.206,315 18.26,316 6.133,317 2.615,319 140.47,320 0.293,321 0.506,322 4.765,323 31.108,324 295.71,325 6.461,326 26.813,327 2.035,328 2,329 1.656,330 3.342,331 1.667,332 12.262,334 6.111,335 2.03,336 7.881,337 6.209,338 14.652,339 29.98,340 1.594,341 0.968,342 6.642,343 6.642,344 4,345 4.091,346 4.091,348 1.606,349 0.986,350 33.665,351 6.097,352 8.283,353 1.401,354 18,355 7.921}
{0 CHEMBL2012815,1 4,2 4.852,3 6.026,4 25,5 4.745,6 23,7 6.689,8 6.352,9 7.024,10 3,11 0.088,12 8.393,13 6.838,14 5.341,15 8.393,16 8.042,17 4.126,18 4.663,19 12.117,20 4.653,21 39119,22 12.667,23 11.252,24 3.583,25 4.887,26 7.27,27 4.477,28 5.641,30 4.997,31 5.416,32 6.751,33 10.815,34 5.159,35 10.401,36 22,37 9.538,38 15,39 5.13,40 1.852,41 13.747,42 4.277,43 10.815,44 11.521,45 13,46 16,47 4.087,48 28,49 8.659,50 33,51 10.273,52 10.273,53 10.273,54 0.305,55 9,56 4.056,57 0.163,59 2.159,60 4.433,62 3.15,63 13.747,64 2.34,65 8.694,66 3.597,67 28.145,68 0.188,69 7.835,71 2.13,72 2.13,73 2.277,74 1.276,75 1.276,76 2.81,77 3.847,78 3.847,79 11,80 156.729,83 4.6,84 7.718,85 1.276,86 5.925,87 3.592,88 5.828,89 4.988,90 3.03,91 3.03,93 197.768,94 2.35,95 17.5,96 7.845,97 9.306,98 5.172,99 4.592,100 5.892,101 5.892,102 6.121,103 6.121,104 10.079,105 1.363,106 5.066,107 15,108 0.08,109 2.149,110 35.826,111 3.066,112 3.066,113 3.066,114 7,115 10,117 94.854,118 7.431,119 1.133,120 3.735,121 1,123 3.524,124 1.807,125 1.807,126 1.776,127 17.142,128 68.291,129 11.463,130 3.347,132 0.047,133 3.35,134 0.49,135 4.346,136 2.959,137 0.066,138 8,140 0.667,141 3.058,144 1.992,145 14,146 0.73,147 1.8,148 19.471,149 63.77,150 2,151 4.24,152 7.839,153 6.146,154 233,155 5.487,156 16.576,157 0.233,158 101.635,159 20,160 1.327,161 3.679,162 34.316,163 1.764,164 0.05,165 1.954,166 34.197,167 7.233,168 7.233,169 3,170 2.786,171 2.021,172 416.252,173 4.195,174 10.383,175 2.689,176 2.689,177 161.552,178 0.124,180 1.048,181 8.791,182 5.847,183 4.524,184 20.066,185 4.499,186 4.499,188 2.259,189 4.835,190 1.814,191 21.648,192 21.648,193 21.648,194 21.648,195 21.648,196 64.78,197 2.194,198 5.948,199 4.444,200 228.772,201 10.994,202 10.089,203 15.277,204 12.136,205 12.361,206 27.645,207 27.645,208 27.645,209 27.645,210 27.645,211 156.729,212 17.434,213 13.131,214 14.236,215 7.246,216 4.103,217 16,218 0.087,219 3.423,220 1.087,221 30.795,222 2.418,223 13,224 404.765,225 2.447,227 4.749,228 0.938,229 63.869,230 4.847,231 2.656,232 0.956,233 28.317,234 37.645,235 13.751,236 0.76,237 5.784,238 2.178,239 2.178,240 1.458,241 1.458,242 66.334,243 3.955,244 19.784,247 4.759,248 2.421,249 2.421,250 63.857,251 9.596,252 5.333,253 206,254 9,255 21.585,256 3.807,257 3.807,258 44,259 4.489,260 0.022,261 -0.023,262 5.902,263 3.39,264 1.654,265 4.772,266 20.066,267 1.534,268 2.519,269 1.632,271 3.284,272 65,273 2.249,274 10.767,275 1.134,276 59,277 4.094,278 4.779,279 1.167,280 7.658,281 0.01,282 27.027,283 -0.094,284 2.345,285 2.345,286 5.64,287 5.64,288 4,289 6.882,290 3.659,291 72.043,292 1.063,293 1.715,294 4.631,295 2.055,296 2.055,297 13.069,298 15.257,299 4.854,300 1.031,301 12.697,302 0.219,303 10.75,304 25.208,305 -0.055,306 5.002,307 1.338,308 1.338,309 2.753,310 8.856,311 4.431,312 4.431,313 4.431,314 3.282,315 17.992,316 5.889,317 2.556,319 133.47,320 0.345,321 0.492,322 4.751,323 30.073,324 279.628,325 6.419,326 25.659,327 2.151,328 1,329 1.634,330 3.355,331 1.474,332 12.233,334 6.016,335 2.14,336 7.687,337 6.125,338 14.445,339 29.589,340 1.587,341 1.014,342 6.523,343 6.523,344 4,345 4.063,346 4.063,348 1.58,349 0.952,350 32.886,351 6.04,352 8.132,353 1.357,354 23,355 6.921}
{0 CHEMBL2012816,1 4,2 4.836,3 5.934,4 24,5 4.718,6 22,7 6.595,8 6.263,9 6.48,10 3,11 0.086,12 7.973,13 6.694,14 5.316,15 7.973,16 7.969,17 4.169,18 4.615,19 12.123,20 4.653,21 35291,22 12.67,23 11.253,24 3.381,25 4.861,26 7.27,27 4.466,28 5.722,29 84.538,30 4.984,31 5.246,32 6.662,33 10.601,34 5.147,35 10.399,36 22,37 9.533,38 12,39 5.056,40 1.859,41 13.506,42 4.263,43 10.601,44 11.521,45 10,46 15,47 4,48 18,49 8.659,50 31,51 10.338,52 10.338,53 10.338,54 0.304,55 8,56 4.054,57 0.162,58 6.823,59 2.159,60 4.396,61 1,62 3.15,63 13.506,64 2.34,65 8.685,66 3.589,67 27.452,68 0.191,69 7.823,70 1,71 2.13,72 2.13,73 2.218,74 1.217,75 1.217,76 2.768,77 3.847,78 3.847,79 10,80 136.919,81 2.398,82 4.727,83 4.746,84 7.513,85 1.213,86 5.925,87 3.583,88 5.701,89 4.988,90 3.019,91 3.019,93 214.553,94 2.315,95 15.5,96 7.845,97 9.306,98 5.103,99 4.544,100 5.892,101 5.892,102 5.897,103 5.897,104 10.079,105 1.356,106 5.092,107 13,108 0.08,109 2.075,110 34.469,111 3.092,112 3.092,113 3.092,114 6.986,115 8,117 94.854,118 7.474,119 1.145,120 3.735,121 1,123 3.459,124 1.797,125 1.797,126 1.797,127 17.129,128 66.886,129 11.403,130 3.311,131 1,132 0.03,133 3.313,134 0.502,135 4.315,136 2.79,137 0.067,138 8,139 13.915,140 0.667,141 2.974,144 1.992,145 11,146 0.73,147 1.796,148 18.905,149 62.41,150 2,151 4.222,152 7.613,153 6.129,154 229,155 5.486,156 16.09,157 0.24,158 82.253,159 14,160 1.336,161 3.679,162 32.617,163 1.757,164 0.051,165 1.953,166 33.007,167 7.226,168 7.226,169 3,170 2.777,171 1.958,172 401.639,173 4.2,174 10.337,175 2.689,176 2.689,177 156.188,178 0.123,180 1.048,181 8.758,182 5.847,183 4.475,184 19.566,185 4.53,186 4.53,188 1.963,189 4.791,190 1.839,191 21.148,192 21.148,193 21.148,194 21.148,195 21.148,196 63.827,197 2.186,198 5.903,199 4.419,200 225.747,201 11.026,202 10.105,203 15.335,204 12.167,205 12.373,206 26.938,207 26.938,208 26.938,209 26.938,210 26.938,211 136.919,212 17.506,213 13.175,214 14.283,215 7.223,216 4.133,217 13,218 0.091,219 3.419,220 1.091,221 29.09,222 2.414,223 11,224 408.155,225 2.447,227 4.711,228 0.938,229 62.797,230 4.81,231 2.656,232 0.962,233 28.369,234 37.242,235 9.577,236 0.757,237 5.765,238 2.178,239 2.178,240 1.497,241 1.497,242 46.952,243 3.959,244 19.79,246 1,247 4.723,248 2.418,249 2.418,250 62.748,251 9.596,252 5.313,253 202,254 10,255 21.593,256 3.784,257 3.784,258 43,259 4.466,260 0.023,261 -0.023,262 5.903,263 3.39,264 1.656,265 4.746,266 19.566,267 1.544,268 2.507,269 1.634,271 3.105,272 62,273 2.251,274 10.767,275 1.138,276 58,277 4.078,278 4.762,279 1.133,280 7.648,281 0.011,282 27.044,283 -0.099,284 2.345,285 2.345,286 5.632,287 5.632,288 4,289 6.874,290 3.659,291 88.829,292 1.039,293 1.727,294 4.6,295 1.98,296 1.98,297 13.072,298 14.841,299 4.811,300 1.034,301 12.695,302 0.226,303 10.748,304 25.221,305 -0.056,306 4.929,307 1.338,308 1.338,309 2.652,310 8.878,311 4.474,312 4.474,313 4.474,314 3.148,315 17.996,316 5.729,317 2.555,319 149.26,320 0.344,321 0.51,322 4.692,323 29.291,324 281.94,325 6.398,326 25.081,327 2.034,328 1,329 1.66,330 3.341,331 1.465,332 12.233,334 5.996,335 2.03,336 7.687,337 6.111,338 14.445,339 28.072,340 1.6,341 0.95,342 6.542,343 6.542,344 4,345 4.079,346 4.079,348 1.607,349 0.966,350 32.953,351 6.014,352 8.133,353 1.345,354 15,355 5.187}
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{0 CHEMBL2022823,1 5,2 4.543,3 6.076,4 24,5 4.466,6 22,7 6.683,8 6.373,9 6.969,10 4,11 0.092,12 9.581,13 6.651,14 5.552,15 8.368,16 7.664,17 4.115,18 4.564,19 11.879,20 4.004,21 25898,22 12.445,23 11.037,24 4.357,25 5.037,26 6.784,27 4.382,28 5.366,30 4.625,31 6.117,32 6.312,33 11.678,34 4.615,35 10.202,36 20,37 9.365,38 14,39 4.682,40 1.814,41 14.269,42 4.19,43 10.322,44 11.279,45 7,46 25,47 4.7,48 20,49 8.256,50 31,51 10.254,52 10.254,53 10.254,54 0.302,55 10,56 4.041,57 0.169,59 1.811,60 4.334,62 2.834,63 12.862,64 2.27,65 8.536,66 3.417,67 28.89,68 0.186,69 7.703,71 1.86,72 1.86,73 2.132,74 1.176,75 1.176,76 2.669,77 4.031,78 4.031,79 23,80 253.397,83 4.406,84 8.473,85 1.106,86 5.354,87 3.286,88 6.069,89 4.244,90 2.631,91 2.631,93 114.097,94 2.095,95 26,96 7.29,97 8.863,98 4.943,99 4.234,100 3.943,101 3.943,102 5.706,103 5.706,104 9.758,105 1.286,106 5.055,107 23,108 0.088,109 2,110 21.123,111 3.055,112 3.055,113 3.055,114 6.882,115 21,117 54.186,118 7.432,119 1.361,120 3.8,123 3.858,124 1.603,125 1.603,126 1.614,127 17.13,128 64.365,129 5.824,130 3.197,132 -0.035,133 3.249,134 0.254,135 4.226,136 1.943,137 0.123,138 6,139 7.884,140 0.75,141 2.618,144 1.745,145 9,146 0.696,147 2.035,148 17.831,149 58.004,150 3,151 5.676,152 8.191,153 6.057,154 213,155 5.215,156 16.991,157 0.244,158 151.191,159 21,160 0.552,161 3.421,162 18.043,163 1.507,164 0.053,165 2.098,166 19.193,167 6.35,168 6.35,169 1,170 2.557,171 1.958,172 346.179,173 3.656,174 10.246,175 2.522,176 2.522,177 160.708,178 0.131,180 0.937,181 8.666,182 6.031,183 4.306,184 20.266,185 4.501,186 4.501,188 2.994,189 4.312,190 1.667,191 20.825,192 20.825,193 20.825,194 20.825,195 20.825,196 60.088,197 1.781,198 5.864,199 4.392,200 245.84,201 10.61,202 9.784,203 14.907,204 11.8,205 12.033,206 27.001,207 27.001,208 27.001,209 27.001,210 27.001,211 193.033,212 17.07,213 12.756,214 13.884,215 7.135,216 4.092,217 7,218 0.091,219 3.192,220 1.091,221 18.781,222 1.983,223 6,224 317.251,225 2.125,227 4.206,228 0.614,229 59.952,230 4.367,231 2.258,232 0.698,233 28.092,234 29.527,235 30.93,236 0.312,237 5.694,238 2.206,239 2.206,240 1.565,241 1.565,242 142.144,243 3.948,244 19.421,247 4.254,248 2.224,249 2.224,250 59.966,251 9.745,252 5.252,253 190,254 3,255 21.223,256 3.761,257 3.761,258 42,259 4.443,260 0.016,261 -0.013,262 5.809,263 3.016,264 1.47,265 4.608,266 19.187,267 1.438,268 2.5,269 1.472,271 1.919,272 53,273 2.264,274 10.427,275 1.114,276 53,277 3.989,278 4.673,279 0.483,280 7.444,281 0.006,282 26.683,283 -0.087,284 2.036,285 2.036,286 3.747,287 3.747,288 2,289 6.661,290 3.753,291 36.022,292 1.035,293 1.547,294 4.252,295 1.618,296 1.618,297 12.95,298 15.471,299 4.423,300 0.822,301 12.368,302 0.242,303 10.429,304 24.856,306 4.605,307 1.274,308 1.274,309 2.638,310 8.456,311 4.432,312 4.432,313 4.432,314 2.761,315 17.631,316 4.415,317 2.217,318 4.322,319 80.32,320 0.234,321 0.552,322 4.314,323 27.927,324 245.418,325 6.357,326 23.927,327 2.141,328 1,329 1.608,330 3.39,331 1.5,332 11.989,334 5.427,335 2.134,336 7.322,337 5.969,338 14.099,339 20.022,340 1.481,341 0.956,342 6.519,343 6.519,344 2,345 4.044,346 4.044,348 1.559,349 0.998,350 32.696,351 5.376,352 7.876,353 1.192,354 17,355 7.186}
{0 CHEMBL2022824,1 3,2 4.111,3 4.868,4 18,5 4.06,6 18,7 5.043,8 4.939,9 5.14,10 3,11 0.086,12 7.849,13 5.043,14 4.892,15 6.635,16 7.078,17 3.989,18 4.248,19 11.489,20 4.004,21 12367,22 12.081,23 10.681,24 4.435,25 4.538,26 6.784,27 4.111,28 5.072,30 4.159,31 6.112,32 5.968,33 9.785,34 4.143,35 9.88,36 15,37 9.074,38 11,39 4.159,40 1.813,41 12.301,42 3.97,43 8.429,44 11.279,45 6,46 14,47 3.907,48 16,49 8.256,50 27,51 8.808,52 8.808,53 8.808,54 0.313,55 9,56 3.849,57 0.157,59 1.543,60 4.281,62 2.585,63 10.894,64 2,65 8.278,66 2.971,67 25.307,68 0.199,69 7.474,71 1.627,72 1.627,73 2,74 1,75 1,76 2.121,77 4.031,78 4.031,79 12,80 191.833,83 4.171,84 8.377,85 1,86 5.354,87 3.247,88 5.272,89 3.858,90 2.136,91 2.136,93 114.097,94 1.781,95 15.5,96 7.29,97 8.863,98 4.104,99 4.121,100 3.561,101 3.561,102 3.863,103 3.863,104 9.758,105 1.391,106 4.854,107 13,108 0.096,109 1.958,110 21.892,111 2.854,112 2.854,113 2.854,114 6.683,115 11,117 66.859,118 6.448,119 1.59,120 3.778,123 3.17,124 1.473,125 1.473,126 1.578,127 15.073,128 56.049,129 5.98,130 3.13,133 3.104,134 0.289,135 4.145,136 1.762,137 0.15,138 4,139 7.884,140 1,141 2.495,144 1.67,145 7,146 0.702,147 2,148 15.846,149 50.076,150 3,151 11.597,152 7.501,153 5.883,154 179,155 4.939,156 15.45,157 0.238,158 84.857,159 16,160 0.429,161 3.421,162 18.028,163 1.444,164 0.06,165 2.061,166 20.449,167 5.751,168 5.751,169 1,170 2.462,171 1.737,172 283.141,173 3.538,174 9.935,175 2.45,176 2.45,177 145.494,178 0.14,180 0.937,181 8.42,182 6.031,183 4.214,184 18.283,185 4.014,186 4.014,188 1.39,189 4.247,190 1.571,191 18.36,192 18.36,193 18.36,194 18.36,195 18.36,196 52.305,197 1.745,198 5.559,199 4.276,200 184.276,201 10.032,202 9.349,203 14.07,204 11.223,205 11.319,206 24.139,207 24.139,208 24.139,209 24.139,210 24.139,211 131.469,212 16.092,213 12.053,214 13.156,215 6.942,216 3.944,217 6,219 3.127,220 1,221 18.309,222 1.823,223 4,224 300.286,225 2.061,227 4.122,228 0.784,229 52.024,230 4.317,231 2.258,232 0.825,233 26.302,234 34.1,235 17.328,236 0.198,237 5.541,238 2.206,239 2.206,240 1.55,241 1.55,242 75.81,243 3.924,244 18.747,247 4.173,248 2.154,249 2.154,250 52.058,251 8.887,252 5.106,253 164,254 2,255 20.476,256 3.638,257 3.638,258 37,259 4.317,260 0.014,261 0.017,262 5.503,263 2.844,264 1.429,265 4.434,266 17.204,267 1.284,268 2.284,269 1.376,271 1.793,272 43,273 2.208,274 10.427,275 1.125,276 45,277 3.829,278 4.511,279 0.389,280 7.204,281 0.005,282 25.71,283 -0.072,284 1.869,285 1.869,286 3.205,287 3.205,288 2,289 6.395,290 3.737,291 36.022,292 1.045,293 1.513,294 4.136,295 1.519,296 1.519,297 12.402,298 15.005,299 4.351,300 0.848,301 11.964,302 0.244,303 9.941,304 23.959,305 0.014,306 4.62,307 1,308 1,309 2.431,310 7.991,311 3.448,312 3.448,313 3.448,314 2.972,315 17.027,316 4.756,317 2.158,318 4.317,319 80.32,320 0.27,321 0.518,322 4.215,323 25.602,324 230.275,325 6.088,326 22.352,327 2.06,329 1.6,330 3.314,331 1.225,332 11.989,334 5.481,335 2.043,336 6.862,337 5.771,338 13.631,339 21.099,340 1.333,341 0.738,342 6.077,343 6.077,344 2,345 3.834,346 3.834,348 1.549,349 0.937,350 30.581,351 5.434,352 7.564,353 1.066,354 13,355 7.175}
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{0 CHEMBL2022826,1 4,2 4.564,3 5.88,4 24,5 4.477,6 24,7 6.45,8 6.192,9 6.62,10 4,11 0.093,12 9.854,13 6.765,14 5.5,15 8.64,16 7.697,17 4.05,18 4.585,19 11.887,20 4.004,21 27304,22 12.456,23 11.05,24 4.437,25 5.017,26 6.784,27 4.407,28 5.306,30 4.625,31 6.244,32 6.452,33 12.026,34 4.654,35 10.219,36 20,37 9.385,38 15,39 4.644,40 1.899,41 14.769,42 4.22,43 10.67,44 11.279,45 8,46 26,47 4.755,48 22,49 8.256,50 33,51 10.238,52 10.238,53 10.238,54 0.304,55 10,56 3.96,57 0.168,59 1.825,60 4.38,62 2.846,63 13.362,64 2.336,65 8.56,66 3.524,67 30.276,68 0.182,69 7.731,71 1.87,72 1.87,73 2.083,74 1.112,75 1.112,76 2.719,77 4.031,78 4.031,79 24,80 273.574,83 4.317,84 8.695,85 1.06,86 5.354,87 3.409,88 5.989,89 4.251,90 2.555,91 2.555,93 114.097,94 2.15,95 28,96 7.29,97 8.863,98 4.948,99 4.3,100 4.02,101 4.02,102 5.744,103 5.744,104 9.758,105 1.2,106 5.041,107 25,108 0.089,109 2,110 22.88,111 3.041,112 3.041,113 3.041,114 6.915,115 23,117 54.186,118 7.034,119 1.332,120 3.806,123 3.907,124 1.547,125 1.547,126 1.788,127 17.092,128 67.071,129 5.86,130 3.197,132 -0.035,133 3.251,134 0.243,135 4.27,136 2.097,137 0.119,138 6,139 7.884,140 1,141 2.606,144 1.745,145 9,146 0.696,147 2.033,148 18.831,149 60.683,150 4,151 5.625,152 8.688,153 6.094,154 221,155 5.249,156 17.991,157 0.233,158 170.144,159 23,160 0.69,161 3.421,162 20.538,163 1.506,164 0.05,165 2.093,166 21.878,167 6.451,168 6.451,169 1,170 2.524,171 2,172 370.873,173 3.657,174 10.248,175 2.522,176 2.522,177 169.394,178 0.132,180 0.945,181 8.684,182 6.031,183 4.348,184 21.266,185 4.383,186 4.383,188 3.051,189 4.445,190 1.807,191 21.825,192 21.825,193 21.825,194 21.825,195 21.825,196 62.946,197 1.781,198 5.853,199 4.44,200 266.018,201 10.595,202 9.785,203 14.869,204 11.787,205 12.033,206 28.415,207 28.415,208 28.415,209 28.415,210 28.415,211 213.211,212 17.02,213 12.729,214 13.856,215 7.166,216 4.022,217 8,219 3.245,220 1,221 20.26,222 2.057,223 6,224 328.097,225 2.211,227 4.334,228 0.614,229 62.63,230 4.468,231 2.258,232 0.816,233 28.077,234 30.869,235 34.838,236 0.321,237 5.733,238 2.206,239 2.206,240 1.544,241 1.544,242 161.096,243 3.942,244 19.421,247 4.348,248 2.268,249 2.268,250 62.65,251 9.558,252 5.293,253 198,254 4,255 21.222,256 3.807,257 3.807,258 44,259 4.489,260 0.015,261 -0.014,262 5.791,263 3.112,264 1.473,265 4.647,266 20.187,267 1.546,268 2.5,269 1.484,271 2.16,272 55,273 2.27,274 10.427,275 1.113,276 55,277 4.025,278 4.71,279 0.517,280 7.467,281 0.006,282 26.678,283 -0.081,284 2.132,285 2.132,286 3.707,287 3.707,288 2,289 6.681,290 3.752,291 36.022,292 1.062,293 1.549,294 4.355,295 1.645,296 1.645,297 12.897,298 16.138,299 4.491,300 0.935,301 12.376,302 0.236,303 10.435,304 24.852,305 -0.001,306 4.704,307 1.363,308 1.363,309 2.607,310 8.45,311 4.034,312 4.034,313 4.034,314 2.905,315 17.632,316 4.637,317 2.285,318 4.328,319 80.32,320 0.235,321 0.535,322 4.422,323 29.341,324 254.084,325 6.385,326 25.189,327 2.073,329 1.75,330 3.445,331 1.5,332 11.989,334 5.509,335 2.066,336 7.322,337 5.999,338 14.104,339 21.094,340 1.596,341 1,342 6.514,343 6.514,344 2,345 4.029,346 4.029,348 1.71,349 0.998,350 32.676,351 5.492,352 7.891,353 1.187,354 18,355 7.148}
{0 CHEMBL2022827,1 4,2 4.533,3 5.862,4 24,5 4.431,6 24,7 6.486,8 6.203,9 6.692,10 4,11 0.089,12 9.659,13 6.883,14 5.475,15 8.445,16 7.697,17 4.046,18 4.543,19 11.819,20 4.004,21 27304,22 12.397,23 10.993,24 4.379,25 5.007,26 6.784,27 4.369,28 5.312,30 4.605,31 6.169,32 6.224,33 11.863,34 4.691,35 10.173,36 20,37 9.35,38 11,39 4.644,40 1.897,41 14.784,42 4.205,43 10.507,44 11.279,45 7,46 26,47 4.755,48 19,49 8.256,50 33,51 9.066,52 9.066,53 9.066,54 0.305,55 9,56 3.956,57 0.162,59 1.837,60 4.38,62 2.854,63 13.377,64 2.18,65 8.534,66 3.525,67 30.276,68 0.182,69 7.714,71 1.874,72 1.874,73 2.072,74 1.089,75 1.089,76 2.734,77 4.031,78 4.031,79 24,80 273.574,83 4.339,84 8.685,85 1.054,86 5.354,87 3.41,88 5.966,89 4.454,90 2.56,91 2.56,93 114.097,94 2.156,95 28,96 7.29,97 8.863,98 4.94,99 4.273,100 4.533,101 4.533,102 5.753,103 5.753,104 9.758,105 1.193,106 4.898,107 25,108 0.091,109 2,110 20.653,111 2.898,112 2.898,113 2.898,114 6.905,115 23,117 54.186,118 6.892,119 1.366,120 3.815,123 3.907,124 1.598,125 1.598,126 1.781,127 15.354,128 67.072,129 5.749,130 3.197,132 -0.013,133 3.25,134 0.243,135 4.27,136 2.013,137 0.124,138 4,139 7.884,140 1,141 2.787,144 1.781,145 7,146 0.696,147 2.033,148 18.812,149 60.689,150 4,151 5.66,152 8.651,153 6.089,154 220,155 5.32,156 17.888,157 0.206,158 170.144,159 23,160 0.587,161 3.421,162 19.264,163 1.503,164 0.05,165 2.093,166 20.093,167 6.891,168 6.891,169 1,170 2.553,171 2,172 362.95,173 3.655,174 10.218,175 2.522,176 2.522,177 169.394,178 0.135,180 0.951,181 8.669,182 6.031,183 4.343,184 21.249,185 4.251,186 4.251,188 2.822,189 4.358,190 1.804,191 21.815,192 21.815,193 21.815,194 21.815,195 21.815,196 62.971,197 1.823,198 5.748,199 4.44,200 266.018,201 10.442,202 9.693,203 14.565,204 11.623,205 11.791,206 28.363,207 28.363,208 28.363,209 28.363,210 28.363,211 213.211,212 16.629,213 12.505,214 13.61,215 7.162,216 4.017,217 8,219 3.367,220 1,221 20.151,222 2.058,223 6,224 329.73,225 2.258,227 4.239,228 0.614,229 62.636,230 4.369,231 2.327,232 0.815,233 27.07,234 30.869,235 35.01,236 0.32,237 5.733,238 2.206,239 2.206,240 1.544,241 1.544,242 161.096,243 3.943,244 19.199,247 4.247,248 2.393,249 2.393,250 62.656,251 9.526,252 5.293,253 198,254 4,255 20.956,256 3.807,257 3.807,258 44,259 4.489,260 0.016,261 -0.015,262 5.722,263 3.121,264 1.468,265 4.647,266 20.17,267 1.543,268 2.5,269 1.475,271 2.017,272 54,273 2.267,274 10.427,275 1.113,276 55,277 4.025,278 4.71,279 0.498,280 7.453,281 0.006,282 26.268,283 -0.08,284 2.146,285 2.146,286 3.813,287 3.813,288 2,289 6.658,290 3.753,291 36.022,292 1.064,293 1.547,294 4.279,295 1.801,296 1.801,297 12.861,298 16.132,299 4.395,300 0.935,301 12.3,302 0.236,303 10.309,304 24.492,305 -0.006,306 4.704,307 1.208,308 1.208,309 2.591,310 8.36,311 3.892,312 3.892,313 3.892,314 2.905,315 17.451,316 4.631,317 2.477,318 4.323,319 80.32,320 0.224,321 0.535,322 4.37,323 29.341,324 254.084,325 6.385,326 25.164,327 2.071,329 1.751,330 3.444,331 1.5,332 11.989,334 5.415,335 2.062,336 7.235,337 5.994,338 13.997,339 21.304,340 1.593,341 1,342 6.146,343 6.146,344 2,345 3.889,346 3.889,348 1.708,349 0.981,350 31.417,351 5.411,352 7.852,353 1.187,354 14,355 7.149}
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{0 CHEMBL2022830,1 3,2 4.248,3 5.542,4 18,5 4.248,6 18,7 5.554,8 5.616,9 5.848,10 3,11 0.082,12 8.415,13 5.674,14 5.245,15 7.201,16 7.324,17 4.028,18 4.357,19 11.647,20 5.002,21 16985,22 12.236,23 10.835,24 3.897,25 4.858,26 8.438,27 4.205,28 5.279,30 4.277,31 5.512,32 5.829,33 10.522,34 4.331,35 10.029,36 17,37 9.219,38 11,39 4.357,40 1.809,41 13.736,42 4.094,43 9.166,44 13.923,45 4,46 22,47 4.524,48 15,49 10.241,50 28,51 8.691,52 8.691,53 8.691,54 0.313,55 12,56 3.89,57 0.151,59 1.822,60 4.246,62 2.847,63 12.329,64 2.132,65 8.416,66 3.545,67 27.504,68 0.191,69 7.607,71 1.874,72 1.874,73 2,74 1,75 1,76 2.726,77 4.031,78 4.031,79 18,80 230.087,83 4.487,84 7.921,85 1,86 6.68,87 3.247,88 5.693,89 4.171,90 2.275,91 2.275,93 163.503,94 2.195,95 24.5,96 9.173,97 11.061,98 4.964,99 4.137,100 3.95,101 3.95,102 5.835,103 5.835,104 12.072,105 1.163,106 4.832,107 19,108 0.094,109 2,110 18.832,111 2.832,112 2.832,113 2.832,114 6.81,115 17,117 40.768,118 6.951,119 1.09,120 3.802,121 1,123 3.807,124 1.507,125 1.507,126 1.706,127 14.779,128 63.151,129 2.637,130 3.194,132 -0.062,133 3.164,134 0.449,135 4.158,136 1.655,137 0.201,138 2,139 7.884,140 1,141 2.575,144 1.781,145 9,146 0.711,147 1.934,148 17.339,149 55.886,150 3,151 5.104,152 8.001,153 6.004,154 202,155 5.298,156 16.62,157 0.212,158 128.432,159 16,160 0.469,161 3.421,162 15.621,163 1.476,164 0.064,165 2.024,166 16.823,167 6.79,168 6.79,169 2,170 2.487,171 1.958,172 328.081,173 3.656,174 10.092,175 2.522,176 2.522,177 154.468,178 0.139,179 50.747,180 0.936,181 8.564,182 6.031,183 4.224,184 20.087,185 4.255,186 4.255,188 2.033,189 4.191,190 1.554,191 20.278,192 20.278,193 20.278,194 20.278,195 20.278,196 58.502,197 2.013,198 5.644,199 4.378,200 210.189,201 10.32,202 9.58,203 14.36,204 11.478,205 11.607,206 26.501,207 26.501,208 26.501,209 26.501,210 26.501,211 169.723,212 16.381,213 12.343,214 13.428,215 7.074,216 4.002,217 5,219 3.338,220 1,221 16.017,222 2.064,223 3,224 314.056,225 2.258,227 4.105,228 0.614,229 58.3,230 4.256,231 2.302,232 0.62,233 26.507,234 28.531,235 22.664,236 0.349,237 5.659,238 2.612,239 2.612,240 1.694,241 1.694,242 113.715,243 3.945,244 19.057,247 4.162,248 2.362,249 2.362,250 58.343,251 9.467,252 5.22,253 184,255 20.797,256 3.738,257 3.738,258 41,259 4.419,260 0.021,261 0.009,262 5.644,263 3.142,264 1.448,265 4.551,266 19.008,267 1.306,268 2.5,269 1.466,271 1.661,272 50,273 2.491,274 12.943,275 1.12,276 51,277 3.951,278 4.635,279 0.451,280 7.376,281 0.007,282 26.052,283 -0.123,284 2.176,285 2.176,286 3.612,287 3.612,288 1,289 6.567,290 3.752,291 18.011,292 1.041,293 1.48,294 4.199,295 1.631,296 1.631,297 12.832,298 14.906,299 4.309,300 0.815,301 12.211,302 0.264,303 10.166,304 24.295,305 0.04,306 4.435,307 1.182,308 1.182,309 2.5,310 8.278,311 3.951,312 3.951,313 3.951,314 2.603,315 17.325,316 4.199,317 2.758,318 4.288,319 123.34,320 0.265,321 0.575,322 4.168,323 27.213,324 246.828,325 6.322,326 23.686,327 2.055,329 1.598,330 3.441,331 1.5,332 14.823,334 5.323,335 2.087,336 7.144,337 5.916,338 13.898,339 17.928,340 1.344,341 0.956,342 6.05,343 6.05,344 1,345 3.801,346 3.801,348 1.552,349 1.019,350 30.744,351 5.321,352 7.761,353 1.154,354 13,355 7.191}
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{0 CHEMBL213066,1 3,2 4.094,3 5.73,4 18,5 4.078,6 18,7 6.258,8 5.933,9 6.597,10 3,11 0.091,12 5.952,13 6.852,14 5.259,15 5.952,16 7.136,17 4.025,18 4.22,19 11.517,20 1.605,21 13587,22 12.093,23 10.689,24 1.79,25 4.79,26 1.572,27 4.025,28 5.118,30 4.19,31 2.641,32 5.043,33 7.214,34 4.277,35 9.866,36 16,37 9.038,38 11,39 4.248,40 1.572,41 9.48,42 3.871,43 7.214,44 1.735,45 4,46 20,47 4.392,48 11,49 1.609,50 23,51 8.694,52 8.694,53 8.694,54 0.3,55 4,56 3.919,57 0.162,59 1.405,60 3.913,62 2.409,63 9.48,64 1.512,65 8.216,66 3.33,67 20.167,68 0.223,69 7.387,71 1.416,72 1.416,73 1.292,74 0.425,75 0.425,76 2.582,77 3.483,78 3.483,79 18,80 170.246,83 4.353,84 4.192,85 0.365,86 1.564,87 2.612,88 5.772,89 4.107,90 0.621,91 0.621,93 105.064,94 1.454,95 23,98 4.919,99 3.841,100 3.637,101 3.637,102 5.722,103 5.722,104 1.665,105 1.065,106 4.833,107 21,108 0.089,109 1.057,110 10.54,111 2.833,112 2.833,113 2.833,114 6.569,115 18,117 20.116,118 6.791,119 0.936,120 3.56,121 1,123 3.585,124 1.242,125 1.242,126 1.431,127 14.77,128 44.62,129 6.133,130 2.846,133 2.841,134 0.172,135 3.862,136 1.244,137 0.048,138 6,140 1,141 2.396,143 5.828,144 1.045,145 4,146 0.706,147 1.953,148 13.241,149 42.144,150 3,151 0.699,152 5.452,153 5.74,154 155,155 4.965,156 11.548,157 0.29,158 143.551,159 13,160 0.304,161 3.318,162 10.47,163 1.216,164 0.035,165 2.055,166 11.048,167 5.848,168 5.848,170 2.224,171 0.715,172 216.406,173 3.414,174 9.943,175 2.315,176 2.315,177 115.602,178 0.131,180 0.575,181 8.371,182 5.483,183 3.934,184 13.635,185 4.191,186 4.191,188 3.691,189 3.798,190 1.441,191 14.754,192 14.754,193 14.754,194 14.754,195 14.754,196 43.644,197 1.376,198 5.344,199 4.059,200 239.164,201 10.191,202 9.421,203 14.243,204 11.337,205 11.449,206 19.093,207 19.093,208 19.093,209 19.093,210 19.093,211 170.246,212 16.268,213 12.219,214 13.299,215 6.836,216 3.993,217 4,219 3.125,220 1,221 13.508,222 1.892,223 3,224 222.009,225 2.11,227 3.703,228 0.218,229 43.118,230 3.757,231 2.317,232 0.236,233 26.324,234 17.589,235 22.985,236 0.168,237 5.38,238 1.058,239 1.058,240 1.46,241 1.46,242 165.565,243 3.945,244 18.856,245 1,247 3.637,248 2.137,249 2.137,250 43.034,251 9.423,252 4.934,253 138,254 2,255 20.585,256 3.434,257 3.434,258 30,259 4.111,260 0.018,261 -0.127,262 5.305,263 2.956,264 1.195,265 4.327,266 13.635,267 1.096,268 1.583,269 1.184,271 1.074,272 38,273 1.887,275 1.119,276 39,277 3.689,278 4.369,279 0.382,280 7.168,281 0.006,282 25.808,283 -0.071,284 2,285 2,286 2.966,287 2.966,288 2,289 6.375,290 3.805,291 36.022,292 0.954,293 1.288,294 3.676,295 1.414,296 1.414,297 12.709,298 8.943,299 3.703,300 0.511,301 12.039,302 0.243,303 10.021,304 24.061,305 -0.062,306 4.213,307 0.542,308 0.542,309 1.858,310 8.145,311 3.791,312 3.791,313 3.791,314 2.406,315 17.135,316 2.722,317 1.62,319 76.38,320 0.28,321 0.576,322 3.883,323 19.523,324 166.607,325 6.104,326 16.582,327 2.054,329 1.24,330 2.901,331 0.479,334 4.667,335 2.047,336 7.018,337 5.68,338 13.723,339 13.28,340 1.169,341 -0.274,342 6.052,343 6.052,344 1,345 3.806,346 3.806,348 1.176,349 0.935,350 30.558,351 4.74,352 7.579,353 0.881,354 12,355 4.77}
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{0 CHEMBL2179617,1 2,2 4.025,3 5.341,4 12,5 3.97,6 12,7 5.681,8 5.532,9 5.766,10 2,11 0.089,12 4.735,13 5.719,14 4.902,15 4.735,16 6.479,17 4.006,18 4.025,19 11.392,20 3.176,21 4778,22 11.96,23 10.554,24 1.499,25 4.477,26 4.875,27 3.85,28 4.882,30 4.078,31 2.224,32 5.506,33 5.997,34 3.932,35 9.723,36 12,37 8.887,38 6,39 4.043,40 1.433,41 8.139,42 3.714,43 5.997,44 7.772,45 5,46 14,47 3.907,48 8,49 5.814,50 18,51 8.875,52 8.875,53 8.875,54 0.304,55 9,56 3.892,57 0.16,59 1.338,60 3.716,62 2.366,63 8.139,64 1.127,65 8.059,66 2.847,67 16.989,68 0.243,69 7.226,71 1.398,72 1.398,73 0.813,74 -0.171,75 -0.171,76 1.91,77 3.846,78 3.846,79 12,80 123.081,83 4.436,84 3.569,85 -0.166,86 3.982,87 2,88 5.375,89 3.554,90 -0.401,91 -0.401,92 1,93 139.703,94 1.771,95 15.5,96 4.743,97 5.84,98 4.052,99 3.734,100 2.917,101 2.917,102 3.461,103 3.461,104 6.782,105 1.064,106 4.886,107 14,108 0.086,109 0.649,110 11.426,111 2.886,112 2.886,113 2.886,114 6.405,115 12,116 1,117 44.412,118 6.77,119 1.178,120 3.422,121 2,122 8.638,123 3.17,124 1,125 1,126 1.341,127 15.161,128 40.687,129 4.429,130 2.715,132 -0.057,133 2.735,134 0.381,135 3.684,136 1.105,137 -0.004,138 6,139 4.276,140 1,141 2,144 1,145 6,146 0.723,147 1.852,148 11.515,149 35.767,150 2,151 1.199,152 4.871,153 5.58,154 132,155 4.17,156 10.487,157 0.341,158 99.294,159 10,160 0.385,161 3.237,162 10.56,163 1,164 0.066,165 1.973,166 12.079,167 3.773,168 3.773,169 1,170 2,171 0.071,172 185.578,173 3.247,174 9.762,175 2.243,176 2.243,177 93.612,178 0.13,179 53.806,180 0.551,181 8.193,182 5.846,183 3.784,184 12.135,185 4.196,186 4.196,187 1,188 1.973,189 3.792,190 1.296,191 12.731,192 12.731,193 12.731,194 12.731,195 12.731,196 36.979,197 1.519,198 4.942,199 3.932,200 158.689,201 10.189,202 9.356,203 14.335,204 11.331,205 11.52,206 16.999,207 16.999,208 16.999,209 16.999,210 16.999,211 123.081,212 16.408,213 12.264,214 13.35,215 6.666,216 3.973,217 3,219 2.593,220 1,221 10.54,222 1.424,223 1,224 204.045,225 1.559,226 1,227 3.725,228 0.218,229 36.741,230 3.804,231 2.22,232 0.218,233 26.743,234 17.284,235 15.848,236 0.214,237 5.22,238 1.706,239 1.706,240 1.609,241 1.609,242 128.092,243 3.923,244 18.956,247 3.7,248 1.64,249 1.64,250 36.729,251 9.028,252 4.779,253 118,255 20.723,256 3.296,257 3.296,258 26,259 3.97,260 0.021,261 -0.045,262 4.942,263 2.438,264 1.107,265 4.154,266 12.135,267 0.963,268 1.178,269 1.062,271 1.07,272 34,273 2.246,274 6.926,275 1.132,276 33,277 3.526,278 4.205,279 0.326,280 7.018,281 0.008,282 26.053,283 -0.075,284 1.459,285 1.459,286 2.275,287 2.275,288 2,289 6.229,290 3.465,291 32.483,292 1.242,293 1.191,294 3.751,295 1.019,296 1.019,297 12.464,298 7.77,299 3.74,300 0.284,301 11.979,302 0.278,303 9.985,304 24.273,305 0.079,306 3.914,307 0.159,308 0.159,309 1.336,310 8.095,311 3.77,312 3.77,313 3.77,314 1.948,315 17.195,316 2.425,317 2.022,319 90.9,320 0.411,321 0.647,322 3.755,323 17.064,324 164.496,325 5.887,326 15.303,327 2.04,329 1.179,330 2.72,331 -0.21,332 8.004,333 1,334 4.813,335 2.041,336 6.952,337 5.517,338 13.702,339 11.266,340 1.052,341 -0.817,342 6.091,343 6.091,344 3,345 3.86,346 3.86,348 1.137,349 0.999,350 31.051,351 4.953,352 7.459,353 0.821,354 9,355 5.648}
{0 CHEMBL2179618,1 2,2 4.025,3 5.341,4 12,5 3.97,6 12,7 5.681,8 5.532,9 5.766,10 2,11 0.089,12 4.735,13 5.719,14 4.902,15 4.735,16 6.479,17 4.01,18 4.025,19 11.392,20 3.129,21 4778,22 11.96,23 10.554,24 1.634,25 4.477,26 4.871,27 3.85,28 4.929,30 4.078,31 2.372,32 5.562,33 5.997,34 3.932,35 9.723,36 12,37 8.887,38 15,39 4.043,40 1.433,41 8.139,42 3.714,43 5.997,44 7.772,45 6,46 14,47 3.907,48 12,49 5.813,50 19,51 8.875,52 8.875,53 8.875,54 0.304,55 9,56 3.893,57 0.16,59 1.388,60 3.792,62 2.394,63 8.139,64 1.175,65 8.059,66 2.847,67 16.989,68 0.243,69 7.226,71 1.398,72 1.398,73 0.817,74 -0.171,75 -0.171,76 1.91,77 3.846,78 3.846,79 12,80 121.5,83 4.417,84 3.785,85 -0.167,86 3.967,87 2,88 5.375,89 3.554,90 -0.401,91 -0.401,92 1,93 128.703,94 1.519,95 15.5,96 4.743,97 5.84,98 4.052,99 3.763,100 2.917,101 2.917,102 3.461,103 3.461,104 6.782,105 1.158,106 4.886,107 14,108 0.086,109 0.669,110 13.742,111 2.886,112 2.886,113 2.886,114 6.405,115 12,116 1,117 44.888,118 6.77,119 1.216,120 3.494,121 2,122 8.652,123 3.17,124 1,125 1,126 1.348,127 15.161,128 40.581,129 4.501,130 2.715,132 -0.083,133 2.735,134 0.315,135 3.727,136 1.18,137 0.057,138 7,139 4.276,140 1,141 2.009,144 1,145 5,146 0.723,147 1.852,148 11.682,149 36.213,150 2,151 2.992,152 4.871,153 5.58,154 132,155 4.17,156 10.487,157 0.341,158 97.236,159 12,160 0.385,161 3.238,162 12.038,163 1,164 0.066,165 1.973,166 13.8,167 3.773,168 3.773,169 1,170 2,171 0.102,172 185.578,173 3.247,174 9.762,175 2.243,176 2.243,177 96.441,178 0.13,179 42.806,180 0.615,181 8.193,182 5.846,183 3.82,184 12.135,185 4.196,186 4.196,187 1,188 1.973,189 3.879,190 1.298,191 12.731,192 12.731,193 12.731,194 12.731,195 12.731,196 36.979,197 1.363,198 4.986,199 3.932,200 157.108,201 10.189,202 9.356,203 14.335,204 11.331,205 11.52,206 16.999,207 16.999,208 16.999,209 16.999,210 16.999,211 121.5,212 16.408,213 12.264,214 13.35,215 6.666,216 3.976,217 4,219 2.63,220 1,221 11.512,222 1.451,223 1,224 212.039,225 1.618,226 1,227 3.783,228 0.218,229 36.741,230 3.913,231 2.222,232 0.218,233 26.743,234 18.137,235 16.124,236 0.214,237 5.22,238 1.706,239 1.706,240 1.538,241 1.538,242 128.092,243 3.923,244 18.956,247 3.772,248 1.64,249 1.64,250 36.776,251 9.028,252 4.779,253 118,255 20.723,256 3.296,257 3.296,258 26,259 3.97,260 0.021,261 -0.031,262 4.986,263 2.458,264 1.107,265 4.171,266 12.135,267 0.987,268 1.178,269 1.062,271 1.178,272 34,273 2.226,274 6.926,275 1.131,276 33,277 3.526,278 4.205,279 0.326,280 7.018,281 0.008,282 26.053,283 -0.06,284 1.459,285 1.459,286 2.275,287 2.275,288 2,289 6.229,290 3.547,291 32.483,292 1.131,293 1.193,294 3.73,295 1.019,296 1.019,297 12.464,298 8.281,299 3.875,300 0.289,301 11.979,302 0.264,303 9.985,304 24.273,305 0.119,306 4.047,307 0.159,308 0.159,309 1.336,310 8.095,311 3.77,312 3.77,313 3.77,314 2.107,315 17.195,316 2.925,317 1.859,319 81.67,320 0.411,321 0.623,322 3.825,323 17.346,324 166.966,325 5.887,326 15.303,327 2.044,329 1.201,330 2.73,331 -0.21,332 8.004,333 1,334 4.919,335 2.043,336 6.952,337 5.517,338 13.702,339 12.131,340 1.067,341 -0.87,342 6.091,343 6.091,344 3,345 3.86,346 3.86,348 1.162,349 1.04,350 31.051,351 5.014,352 7.459,353 0.821,354 17,355 5.52}
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{0 CHEMBL251819,1 3,2 4.369,3 6.008,4 17,5 4.331,6 17,7 6.584,8 6.303,9 6.901,10 3,11 0.085,12 5.798,13 7.004,14 5.297,15 5.46,16 7.086,17 4.043,18 4.263,19 11.713,20 3.048,21 11290,22 12.265,23 10.854,24 1.975,25 4.795,26 5.275,27 4.078,28 5.137,29 81.479,30 4.431,31 3.279,32 5.554,33 7.722,34 4.419,35 9.999,36 17,37 9.143,38 12,39 4.511,40 1.541,41 10.286,42 3.912,43 7.077,44 9.064,45 5,46 19,47 4.322,48 7,49 6.516,50 21,51 9.476,52 9.476,53 9.476,54 0.293,55 5,56 3.963,57 0.159,58 6.293,59 1.533,60 3.946,62 2.552,63 9.605,64 1.462,65 8.292,66 3.221,67 19.186,68 0.228,69 7.439,70 1,71 1.576,72 1.576,73 1.223,74 0.203,75 0.203,76 2.534,77 3.58,78 3.58,79 17,80 163.516,81 2.398,82 4.443,83 4.626,84 5.053,85 0.204,86 4.094,87 2.446,88 5.755,89 4.363,90 0.363,91 0.363,93 119.209,94 1.619,95 20,96 5.757,97 7.078,98 4.469,99 3.86,100 4.228,101 4.228,102 4.51,103 4.51,104 7.784,105 1.122,106 4.999,107 18,108 0.078,109 1.093,110 11.055,111 2.999,112 2.999,113 2.999,114 6.594,115 16,117 40.662,118 7.03,119 0.9,120 3.656,121 1,123 3.524,124 1,125 1,126 1.38,127 15.856,128 44.357,129 5.688,130 2.818,131 1,132 0.054,133 2.812,134 0.243,135 3.86,136 1.244,137 0.063,138 6,139 13.13,140 1,141 2.221,143 6.023,144 1,145 3,146 0.712,147 1.906,148 12.271,149 41.16,150 3,151 0.9,152 5.071,153 5.746,154 156,155 4.945,156 10.81,157 0.327,158 101.761,159 11,160 0.527,161 3.427,162 10.674,163 1,164 0.066,165 2.035,166 10.164,167 5.772,168 5.772,170 2,171 0.588,172 215.897,173 3.296,174 10.004,175 2.434,176 2.434,177 110.528,178 0.122,180 0.677,181 8.404,182 5.58,183 3.907,184 13.517,185 4.361,186 4.361,188 2.993,189 3.86,190 1.305,191 14.22,192 14.22,193 14.22,194 14.22,195 14.22,196 42.765,197 1.175,198 5.194,199 4.019,200 201.157,201 10.548,202 9.662,203 14.78,204 11.685,205 11.889,206 18.231,207 18.231,208 18.231,209 18.231,210 18.231,211 132.239,212 16.907,213 12.661,214 13.757,215 6.847,216 4.02,217 5,219 3.231,220 1,221 12.511,222 1.656,223 3,224 222.039,225 2.24,227 3.768,228 0.218,229 42.315,230 3.824,231 2.395,232 0.271,233 27.431,234 17.729,235 18.774,236 0.283,237 5.371,238 1.909,239 1.909,240 1.601,241 1.601,242 125.832,243 3.947,244 19.308,245 4,246 1,247 3.707,248 2.214,249 2.214,250 42.234,251 9.486,252 4.92,253 136,254 1,255 21.092,256 3.401,257 3.401,258 29,259 4.078,260 0.027,261 -0.098,262 5.194,263 2.711,264 1.138,265 4.319,266 13.063,267 1.241,268 1.467,269 1.078,271 1.113,272 38,273 1.894,274 8.386,275 1.116,276 39,277 3.689,278 4.369,279 0.417,280 7.244,281 0.012,282 26.473,283 -0.184,284 1.763,285 1.763,286 3.097,287 3.097,288 2,289 6.466,290 3.654,291 36.022,292 1.1,293 1.267,294 3.831,295 1.205,296 1.205,297 12.832,298 9.549,299 3.712,300 0.536,301 12.267,302 0.27,303 10.294,304 24.675,305 -0.04,306 3.984,307 0.618,308 0.618,309 1.862,310 8.426,311 4.03,312 4.03,313 4.03,314 1.988,315 17.531,316 2.819,317 1.777,319 84.22,320 0.316,321 0.644,322 3.918,323 18.867,324 172.678,325 6.103,326 15.926,327 2.047,329 1.34,330 2.885,331 0.236,332 9.687,334 4.756,335 2.047,336 7.261,337 5.714,338 14.007,339 11.255,340 1.27,341 -0.393,342 6.269,343 6.269,344 2,345 3.973,346 3.973,348 1.324,349 0.867,350 31.849,351 4.734,352 7.719,353 0.821,354 10,355 7.398}
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{0 CHEMBL269947,1 3,2 4.394,3 6.069,4 18,5 4.304,6 18,7 6.714,8 6.469,9 7.131,10 3,11 0.091,12 5.561,13 7.486,14 5.332,15 5.561,16 6.983,17 4.055,18 4.277,19 11.701,20 2.487,21 9533,22 12.249,23 10.838,24 1.577,25 4.814,26 3.7,27 4.043,28 4.784,30 4.382,31 2.341,32 5.262,33 6.865,34 4.575,35 9.978,36 17,37 9.117,38 6,39 4.511,40 1.283,41 8.958,42 3.871,43 6.865,44 5.783,45 5,46 20,47 4.392,48 5,49 4.375,50 19,51 9.487,52 9.487,53 9.487,54 0.293,55 3,56 3.971,57 0.165,59 1.399,60 3.746,62 2.413,63 8.958,64 1.141,65 8.26,66 3.085,67 17.8,68 0.237,69 7.401,71 1.438,72 1.438,73 0.665,74 -0.333,75 -0.333,76 2.292,77 3.578,78 3.578,79 18,80 127.251,83 4.071,84 3.69,85 -0.329,86 3.063,87 2.22,88 5.887,89 4.02,90 -0.858,91 -0.858,92 1,93 160.667,94 1.382,95 22,98 4.411,99 3.73,100 3.493,101 3.493,102 4.277,103 4.277,104 5.073,105 0.985,106 5.004,107 19,108 0.078,109 0.344,110 7.392,111 3.004,112 3.004,113 3.004,114 6.55,115 17,116 1,117 18.011,118 7.044,119 0.971,120 3.327,121 1,122 8.965,123 3.585,124 1,125 1,126 1.238,127 15.862,128 42.104,129 2.768,130 2.715,132 -0.025,133 2.722,134 0.185,135 3.727,136 0.992,137 0.146,138 6,140 1,141 2.108,143 5.95,144 1,145 4,146 0.712,147 1.899,148 11.662,149 39.736,150 3,152 4.666,153 5.694,154 148,155 4.425,156 9.868,157 0.351,158 103.381,159 12,160 0.549,161 3.472,162 7.423,163 1,164 0.053,165 2.038,166 7.022,167 4.424,168 4.424,170 2.005,171 0.247,172 199.471,173 3.414,174 10.024,175 2.483,176 2.483,177 93.751,178 0.123,180 0.267,181 8.401,182 5.578,183 3.822,184 12.042,185 4.37,186 4.37,188 3.264,189 3.636,190 1.181,191 13.294,192 13.294,193 13.294,194 13.294,195 13.294,196 40.824,197 1.323,198 5.072,199 3.947,200 194.945,201 10.599,202 9.697,203 14.855,204 11.743,205 11.96,206 16.706,207 16.706,208 16.706,209 16.706,210 16.706,211 127.251,212 16.987,213 12.728,214 13.828,215 6.817,216 4.03,217 6,219 2.787,220 1,221 9.241,222 1.592,223 6,224 162.838,225 1.76,227 3.586,229 40.24,230 3.604,231 2.447,232 0.174,233 27.514,234 10.264,235 18.134,236 0.258,237 5.313,238 1.437,239 1.437,240 1.601,241 1.601,242 118.183,243 3.915,244 19.403,245 3,247 3.559,248 1.81,249 1.81,250 40.24,251 9.532,252 4.86,253 128,254 2,255 21.197,256 3.332,257 3.332,258 27,259 4.007,260 0.031,261 -0.15,262 5.072,263 2.603,264 1.057,265 4.295,266 12.042,267 0.821,268 1.052,269 1.027,271 0.887,272 38,273 2.645,275 1.115,276 37,277 3.638,278 4.317,279 0.365,280 7.219,281 0.011,282 26.598,283 -0.112,284 1.604,285 1.604,286 2.735,287 2.735,288 1,289 6.447,290 3.702,291 18.011,292 1.089,293 1.125,294 3.629,295 1.104,296 1.104,297 12.851,298 7.49,299 3.5,300 0.218,301 12.301,302 0.28,303 10.332,304 24.795,305 -0.01,306 3.721,307 0.165,308 0.165,309 1.484,310 8.453,311 4.044,312 4.044,313 4.044,314 2.133,315 17.614,316 2.114,317 1.62,318 3.917,319 105.31,320 0.342,321 0.599,322 3.701,323 16.849,324 127.539,325 6.084,326 14.282,327 2.076,329 1.122,330 2.715,331 -0.427,334 4.556,335 2.074,336 7.29,337 5.673,338 14.059,339 8.588,340 0.886,341 -0.746,342 6.273,343 6.273,344 1,345 3.993,346 3.993,348 1.1,349 0.975,350 31.923,351 4.503,352 7.723,353 0.793,354 6,355 4.301}
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{0 CHEMBL271102,1 4,2 4.489,3 5.939,4 24,5 4.369,6 24,7 6.605,8 6.264,9 6.834,10 4,11 0.091,12 7.332,13 7.138,14 5.464,15 7.332,16 7.732,17 4.03,18 4.454,19 11.74,20 3.084,21 29972,22 12.31,23 10.903,24 2.199,25 4.963,26 5.27,27 4.248,28 4.789,30 4.595,31 3.265,32 5.553,33 8.991,34 4.673,35 10.076,36 20,37 9.24,38 13,39 4.615,40 1.736,41 11.287,42 4.06,43 8.991,44 9.051,45 2,46 26,47 4.755,48 10,49 6.507,50 28,51 8.738,52 8.738,53 8.738,54 0.299,55 6,56 3.917,57 0.164,59 1.925,60 4.088,62 2.96,63 11.287,64 2,65 8.415,66 3.481,67 24.731,68 0.201,69 7.58,71 1.972,72 1.972,73 2,74 1,75 1,76 2.747,77 3.597,78 3.597,79 24,80 207.422,83 3.647,84 5.006,85 1,86 4.099,87 3.247,88 5.983,89 4.775,90 2.136,91 2.136,93 97.311,94 1.883,95 28.5,96 5.75,97 7.068,98 4.959,99 3.985,100 5.367,101 5.367,102 5.875,103 5.875,104 7.773,105 1.105,106 4.87,107 26,108 0.086,109 2,110 11.234,111 2.87,112 2.87,113 2.87,114 6.76,115 24,117 41.091,118 6.796,119 1.42,120 3.815,123 3.907,124 1.425,125 1.425,126 1.469,127 14.924,128 54.13,129 5.736,130 2.885,132 -0.025,133 2.866,134 0.221,135 4.038,136 1.318,137 0.06,138 4,140 1,141 2.487,144 1.521,145 3,146 0.693,147 2.041,148 15.762,149 51.431,150 4,151 1.082,152 6.706,153 5.927,154 187,155 5.302,156 13.872,157 0.243,158 170.572,159 18,160 0.504,161 3.474,162 12.722,163 1.389,164 0.053,165 2.116,166 13.068,167 6.826,168 6.826,170 2.405,171 1.584,172 276.448,173 3.589,174 10.126,175 2.493,176 2.493,177 127.959,178 0.13,180 0.899,181 8.557,182 5.597,183 4.091,184 16.153,185 4.222,186 4.222,188 3.972,189 4.023,190 1.345,191 17.826,192 17.826,193 17.826,194 17.826,195 17.826,196 52.699,197 1.61,198 5.201,199 4.231,200 243.444,201 10.329,202 9.582,203 14.381,204 11.49,205 11.59,206 22.654,207 22.654,208 22.654,209 22.654,210 22.654,211 207.422,212 16.41,213 12.357,214 13.446,215 7.024,216 4.002,217 2,219 3.374,220 1,221 13.38,222 2.078,223 3,224 207.906,225 2.34,227 3.931,228 0.218,229 52.207,230 3.944,231 2.435,232 0.27,233 26.443,234 17.966,235 33.412,236 0.193,237 5.565,238 1.907,239 1.907,240 1.422,241 1.422,242 170.572,243 3.948,244 18.992,247 3.835,248 2.39,249 2.39,250 52.202,251 9.558,252 5.118,253 166,254 5,255 20.717,256 3.611,257 3.611,258 36,259 4.29,260 0.016,261 -0.056,262 5.166,263 3.085,264 1.107,265 4.52,266 16.153,267 1.182,268 2.5,269 1.093,271 1.284,272 45,273 1.895,274 8.374,275 1.109,276 47,277 3.871,278 4.554,279 0.462,280 7.34,281 0.006,282 25.927,283 -0.056,284 2.091,285 2.091,286 3.392,287 3.392,288 2,289 6.553,290 3.827,291 36.022,292 1,293 1.199,294 3.9,295 1.486,296 1.486,297 12.854,298 10.738,299 3.811,300 0.374,301 12.19,302 0.229,303 10.188,304 24.185,305 -0.097,306 4.411,307 1,308 1,309 2.5,310 8.281,311 3.796,312 3.796,313 3.796,314 2.985,315 17.274,316 3.312,317 2.215,319 67.43,320 0.225,321 0.488,322 4.041,323 23.113,324 162.357,325 6.292,326 19.458,327 2.047,329 1.524,330 2.957,331 1.5,332 9.674,334 4.781,335 2.048,336 7.154,337 5.861,338 13.87,339 13.693,340 1.216,341 0.581,342 6.061,343 6.061,344 2,345 3.865,346 3.865,348 1.481,349 1.026,350 30.671,351 4.927,352 7.75,353 0.852,354 9,355 5.824}
{0 CHEMBL271308,1 3,2 4.025,3 5.575,4 18,5 4.007,6 18,7 6.041,8 5.776,9 6.482,10 3,11 0.089,12 5.156,13 6.753,14 5.15,15 5.156,16 6.831,17 4.021,18 4.111,19 11.438,20 1.356,21 8591,22 12.006,23 10.601,24 1.429,25 4.68,26 1.439,27 3.912,28 4.772,30 4.094,31 2.151,32 5.255,33 6.406,34 4.205,35 9.768,36 15,37 8.932,38 9,39 4.234,40 1.299,41 8.368,42 3.761,43 6.406,44 1.691,45 3,46 19,47 4.322,48 2,49 1.516,50 18,51 9.013,52 9.013,53 9.013,54 0.297,55 7,56 3.906,57 0.163,59 1.396,60 3.709,62 2.403,63 8.368,64 1.058,65 8.101,66 2.91,67 17.682,68 0.238,69 7.268,71 1.414,72 1.414,73 0.663,74 -0.315,75 -0.315,76 2.08,77 3.577,78 3.577,79 18,80 123.975,83 4.223,84 3.442,85 -0.306,86 1.379,87 2,88 5.653,89 3.634,90 -0.74,91 -0.74,93 127.635,94 1.454,95 21,98 3.917,99 3.593,100 3.086,101 3.086,102 3.211,103 3.211,104 1.602,105 1.059,106 4.912,107 17,108 0.086,109 0.385,110 8.215,111 2.912,112 2.912,113 2.912,114 6.441,115 16,117 20.116,118 6.839,119 1.279,120 3.404,121 2,123 3.459,124 1,125 1,126 1.314,127 15.369,128 38.93,129 5.922,130 2.715,132 -0.119,133 2.735,134 0.132,135 3.673,136 0.938,137 0.054,138 7,139 1.899,140 1,141 2.209,143 5.831,144 1,145 5,146 0.699,147 2,148 11.352,149 36.697,150 3,151 0.581,152 4.781,153 5.609,154 136,155 4.352,156 9.997,157 0.347,158 103.381,159 9,160 0.203,161 3.29,162 7.538,163 1,164 0.041,165 2.089,166 7.077,167 4.201,168 4.201,170 2,171 0.202,172 179.982,173 3.247,174 9.842,175 2.312,176 2.312,177 95.43,178 0.131,180 0.278,181 8.259,182 5.577,183 3.722,184 11.72,185 4.257,186 4.257,188 3.074,189 3.568,190 1.258,191 12.838,192 12.838,193 12.838,194 12.838,195 12.838,196 38.069,197 1,198 4.919,199 3.913,200 226.465,201 10.195,202 9.382,203 14.342,204 11.35,205 11.511,206 16.413,207 16.413,208 16.413,209 16.413,210 16.413,211 123.975,212 16.418,213 12.27,214 13.365,215 6.711,216 3.988,217 2,219 2.576,220 1,221 9.045,222 1.435,223 2,224 173.13,225 1.557,227 3.503,228 0.047,229 37.757,230 3.544,231 2.222,232 0.188,233 26.735,234 12.808,235 19.609,236 0.233,237 5.242,238 1.058,239 1.058,240 1.549,241 1.549,242 118.183,243 3.922,244 18.953,245 2,247 3.45,248 1.6,249 1.6,250 37.738,251 9.324,252 4.796,253 120,254 1,255 20.718,256 3.296,257 3.296,258 26,259 3.97,260 0.026,261 -0.135,262 4.87,263 2.454,264 1.019,265 4.179,266 11.72,267 0.904,268 1.038,269 0.998,271 0.848,272 33,273 1.862,275 1.127,276 34,277 3.555,278 4.234,279 0.207,280 7.047,281 0.015,282 26.044,283 -0.161,284 1.487,285 1.487,286 2.875,287 2.875,288 2,289 6.26,290 3.656,291 36.022,292 0.963,293 1.181,294 3.496,295 1.193,296 1.193,297 12.601,298 7.479,299 3.395,300 0.218,301 11.991,302 0.27,303 9.99,304 24.265,305 -0.001,306 3.809,307 0.085,308 0.085,309 1.4,310 8.099,311 3.839,312 3.839,313 3.839,314 2.014,315 17.194,316 2.199,317 1.554,318 8.193,319 92.93,320 0.311,321 0.624,322 3.605,323 16.54,324 137.077,325 5.971,326 14.043,327 2.048,329 1.074,330 2.708,331 -0.395,334 4.467,335 2.049,336 6.952,337 5.549,338 13.709,339 8.534,340 0.988,341 -0.725,342 6.149,343 6.149,344 1,345 3.9,346 3.9,348 1.004,349 0.994,350 31.058,351 4.434,352 7.491,353 0.749,354 6,355 6.155}
{0 CHEMBL271497,1 3,2 4.394,3 6.038,4 18,5 4.304,6 18,7 6.691,8 6.398,9 6.927,10 3,11 0.095,12 5.484,13 7.227,14 5.332,15 5.826,16 7.048,17 4.051,18 4.304,19 11.696,20 3.033,21 10622,22 12.247,23 10.835,24 1.694,25 4.79,26 5.267,27 4.078,28 4.703,30 4.431,31 2.534,32 6.107,33 6.958,34 4.466,35 9.981,36 17,37 9.12,38 10,39 4.419,40 1.335,41 8.346,42 3.871,43 7.144,44 9.051,45 2,46 20,47 4.392,48 9,49 6.507,50 21,51 9.473,52 9.473,53 9.473,54 0.298,55 4,56 3.962,57 0.168,59 1.48,60 3.809,62 2.511,63 8.895,64 1.117,65 8.271,66 3.259,67 18.493,68 0.233,69 7.412,71 1.549,72 1.549,73 0.92,74 -0.06,75 -0.06,76 2.545,77 3.585,78 3.585,79 18,80 156.141,83 3.795,84 3.789,85 -0.058,86 4.086,87 2.47,88 5.887,89 4.314,90 -0.146,91 -0.146,93 86.311,94 1.745,95 22,96 5.75,97 7.068,98 4.454,99 3.782,100 4.138,101 4.138,102 4.468,103 4.468,104 7.773,105 1.094,106 4.996,107 20,108 0.08,109 0.577,110 6.295,111 2.996,112 2.996,113 2.996,114 6.569,115 18,117 36.022,118 7.024,119 0.975,120 3.542,123 3.585,124 1.147,125 1.147,126 1.105,127 15.854,128 43.288,129 5.22,130 2.716,132 0.02,133 2.735,134 0.222,135 3.778,136 1.128,137 0.053,138 5,139 14.96,140 1,141 2.183,144 1,145 3,146 0.712,147 1.902,148 12.137,149 40.732,150 3,152 4.961,153 5.714,154 151,155 4.475,156 10.382,157 0.338,158 122.54,159 14,160 0.547,161 3.431,162 9.347,163 1.135,164 0.068,165 2.037,166 7.789,167 4.668,168 4.668,170 2.14,171 0.187,172 208.056,173 3.414,174 10.018,175 2.448,176 2.448,177 97.748,178 0.123,180 0.348,181 8.404,182 5.585,183 3.86,184 12.114,185 4.358,186 4.358,188 3.26,189 3.706,190 1.181,191 13.826,192 13.826,193 13.826,194 13.826,195 13.826,196 41.847,197 1.197,198 4.944,199 3.985,200 192.162,201 10.524,202 9.645,203 14.768,204 11.673,205 11.873,206 17.361,207 17.361,208 17.361,209 17.361,210 17.361,211 156.141,212 16.898,213 12.645,214 13.748,215 6.832,216 4.025,217 2,219 2.958,220 1,221 9.503,222 1.781,223 1,224 163.19,225 1.968,227 3.646,228 0.218,229 41.257,230 3.564,231 2.393,232 0.218,233 27.434,234 12.381,235 20.508,236 0.213,237 5.342,238 1.907,239 1.907,240 1.572,241 1.572,242 113.715,243 3.949,244 19.294,247 3.53,248 1.932,249 1.932,250 41.242,251 9.498,252 4.89,253 132,254 2,255 21.08,256 3.367,257 3.367,258 28,259 4.043,260 0.028,261 -0.063,262 4.944,263 2.79,264 1.107,265 4.317,266 12.525,267 0.913,268 1.293,269 1.062,271 1.121,272 38,273 2.173,274 8.374,275 1.118,276 38,277 3.664,278 4.344,279 0.436,280 7.216,281 0.009,282 26.468,283 -0.082,284 1.797,285 1.797,286 3.034,287 3.034,288 2,289 6.444,290 3.676,291 36.022,292 1.082,293 1.181,294 3.747,295 1.166,296 1.166,297 12.819,298 8.067,299 3.425,300 0.238,301 12.242,302 0.271,303 10.284,304 24.669,305 -0.091,306 3.854,307 0.181,308 0.181,309 1.477,310 8.392,311 4.024,312 4.024,313 4.024,314 2.408,315 17.514,316 2.418,317 1.877,319 58.2,320 0.33,321 0.556,322 3.787,323 17.764,324 129.781,325 6.1,326 14.874,327 2.07,329 1.185,330 2.73,331 -0.074,332 9.674,334 4.397,335 2.068,336 7.235,337 5.687,338 13.984,339 9.828,340 0.95,341 -0.757,342 6.268,343 6.268,344 2,345 3.977,346 3.977,348 1.146,349 1.205,350 31.85,351 4.596,352 7.697,353 0.821,354 10,355 4.301}
{0 CHEMBL271498,1 3,2 4.394,3 6.038,4 18,5 4.304,6 18,7 6.691,8 6.398,9 6.927,10 3,11 0.095,12 5.826,13 7.227,14 5.332,15 5.826,16 7.048,17 4.055,18 4.304,19 11.696,20 3.033,21 10622,22 12.247,23 10.835,24 1.739,25 4.79,26 5.267,27 4.078,28 4.695,30 4.431,31 2.577,32 5.494,33 7.144,34 4.466,35 9.981,36 17,37 9.12,38 10,39 4.419,40 1.336,41 8.895,42 3.871,43 7.144,44 9.051,45 4,46 20,47 4.392,48 9,49 6.507,50 21,51 9.473,52 9.473,53 9.473,54 0.298,55 4,56 3.964,57 0.168,59 1.508,60 3.842,62 2.525,63 8.895,64 1.15,65 8.271,66 3.259,67 18.493,68 0.233,69 7.412,71 1.549,72 1.549,73 0.926,74 -0.06,75 -0.06,76 2.545,77 3.58,78 3.58,79 18,80 149.776,83 3.828,84 3.876,85 -0.059,86 4.086,87 2.47,88 5.887,89 4.314,90 -0.146,91 -0.146,93 119.209,94 1.618,95 22.5,96 5.75,97 7.068,98 4.454,99 3.824,100 4.138,101 4.138,102 4.468,103 4.468,104 7.773,105 1.094,106 4.996,107 20,108 0.08,109 0.585,110 8.918,111 2.996,112 2.996,113 2.996,114 6.569,115 18,117 36.022,118 7.024,119 1.134,120 3.542,123 3.585,124 1.147,125 1.147,126 1.298,127 15.854,128 43.071,129 5.51,130 2.716,132 -0.03,133 2.735,134 0.222,135 3.797,136 1.137,137 0.086,138 6,140 1,141 2.184,143 6.011,144 1,145 3,146 0.712,147 1.902,148 12.213,149 40.989,150 3,152 4.961,153 5.714,154 151,155 4.475,156 10.382,157 0.338,158 122.54,159 14,160 0.547,161 3.437,162 10.135,163 1.145,164 0.068,165 2.037,166 9.162,167 4.668,168 4.668,170 2.146,171 0.19,172 208.056,173 3.414,174 10.018,175 2.448,176 2.448,177 102.232,178 0.123,180 0.351,181 8.404,182 5.58,183 3.889,184 12.525,185 4.358,186 4.358,188 3.26,189 3.779,190 1.267,191 13.826,192 13.826,193 13.826,194 13.826,195 13.826,196 41.847,197 1.162,198 4.986,199 3.985,200 218.695,201 10.524,202 9.645,203 14.768,204 11.673,205 11.873,206 17.361,207 17.361,208 17.361,209 17.361,210 17.361,211 149.776,212 16.898,213 12.645,214 13.748,215 6.832,216 4.027,217 6,219 2.959,220 1,221 11.22,222 1.791,223 5,224 172.24,225 1.97,227 3.694,228 0.218,229 41.257,230 3.69,231 2.41,232 0.218,233 27.434,234 13.981,235 22.079,236 0.213,237 5.342,238 1.907,239 1.907,240 1.498,241 1.498,242 146.612,243 3.95,244 19.294,245 4,247 3.606,248 1.932,249 1.932,250 41.233,251 9.498,252 4.89,253 132,254 3,255 21.08,256 3.367,257 3.367,258 28,259 4.043,260 0.028,261 -0.12,262 4.986,263 2.794,264 1.107,265 4.328,266 12.525,267 0.972,268 1.293,269 1.062,271 1.061,272 38,273 1.934,274 8.374,275 1.116,276 38,277 3.664,278 4.344,279 0.436,280 7.216,281 0.009,282 26.468,283 -0.039,284 1.797,285 1.797,286 3.034,287 3.034,288 2,289 6.444,290 3.681,291 36.022,292 1.019,293 1.181,294 3.723,295 1.166,296 1.166,297 12.819,298 8.167,299 3.584,300 0.261,301 12.242,302 0.256,303 10.284,304 24.669,305 -0.12,306 3.993,307 0.181,308 0.181,309 1.477,310 8.392,311 4.024,312 4.024,313 4.024,314 2.496,315 17.514,316 2.465,317 1.811,319 84.22,320 0.33,321 0.546,322 3.855,323 17.91,324 134.83,325 6.1,326 14.874,327 2.076,329 1.185,330 2.73,331 -0.074,332 9.674,334 4.613,335 2.073,336 7.235,337 5.687,338 13.984,339 11.09,340 1.031,341 -0.784,342 6.268,343 6.268,344 2,345 3.984,346 3.984,348 1.147,349 0.998,350 31.85,351 4.668,352 7.697,353 0.821,354 10,355 7.553}
{0 CHEMBL271641,1 3,2 4.143,3 5.699,4 18,5 4.127,6 18,7 6.103,8 5.877,9 6.549,10 3,11 0.09,12 5.602,13 6.854,14 5.225,15 5.602,16 7.031,17 4.025,18 4.205,19 11.556,20 1.605,21 11183,22 12.121,23 10.714,24 1.603,25 4.747,26 1.572,27 4.007,28 4.969,30 4.19,31 2.399,32 5.321,33 6.966,34 4.344,35 9.878,36 16,37 9.038,38 12,39 4.331,40 1.518,41 9.112,42 3.85,43 6.966,44 1.735,45 3,46 19,47 4.322,48 2,49 1.609,50 20,51 9.013,52 9.013,53 9.013,54 0.295,55 5,56 3.91,57 0.166,59 1.397,60 3.798,62 2.403,63 9.112,64 1.281,65 8.203,66 2.969,67 18.781,68 0.231,69 7.363,71 1.414,72 1.414,73 1.058,74 0.085,75 0.085,76 2.132,77 3.577,78 3.577,79 18,80 140.959,83 4.272,84 3.831,85 0.082,86 1.564,87 2.336,88 5.725,89 3.915,90 0.191,91 0.191,93 121.849,94 1.454,95 21.5,98 4.351,99 3.738,100 3.15,101 3.15,102 4.198,103 4.198,104 1.665,105 1.06,106 4.912,107 18,108 0.085,109 0.67,110 9.802,111 2.912,112 2.912,113 2.912,114 6.532,115 17,117 20.116,118 6.839,119 1.213,120 3.413,121 1,123 3.459,124 1.181,125 1.181,126 1.344,127 15.37,128 42.144,129 6.036,130 2.817,132 -0.026,133 2.812,134 0.184,135 3.764,136 1.095,137 0.055,138 7,139 7.143,140 1,141 2.242,143 5.849,144 1,145 4,146 0.706,147 1.95,148 12.205,149 39.312,150 3,151 0.591,152 4.976,153 5.694,154 148,155 4.941,156 10.619,157 0.322,158 115.122,159 11,160 0.285,161 3.357,162 9.298,163 1.174,164 0.038,165 2.059,166 9.545,167 5.779,168 5.779,170 2.182,171 0.385,172 201.17,173 3.414,174 9.948,175 2.367,176 2.367,177 103.753,178 0.129,180 0.571,181 8.355,182 5.577,183 3.834,184 12.652,185 4.257,186 4.257,188 3.136,189 3.723,190 1.298,191 13.749,192 13.749,193 13.749,194 13.749,195 13.749,196 40.789,197 1.364,198 5.159,199 3.988,200 226.664,201 10.329,202 9.502,203 14.47,204 11.473,205 11.633,206 17.731,207 17.731,208 17.731,209 17.731,210 17.731,211 140.959,212 16.541,213 12.401,214 13.489,215 6.799,216 3.993,217 2,219 2.967,220 1,221 11.023,222 1.544,223 2,224 196.52,225 1.878,227 3.642,228 0.188,229 40.596,230 3.695,231 2.338,232 0.218,233 26.811,234 15.76,235 20.062,236 0.245,237 5.323,238 1.058,239 1.058,240 1.548,241 1.548,242 137.136,243 3.929,244 19.062,245 2,247 3.588,248 2.042,249 2.042,250 40.526,251 9.417,252 4.875,253 130,254 1,255 20.822,256 3.367,257 3.367,258 28,259 4.043,260 0.025,261 -0.135,262 5.116,263 2.562,264 1.107,265 4.256,266 12.652,267 0.992,268 1.4,269 1.062,271 0.982,272 37,273 1.864,275 1.125,276 37,277 3.638,278 4.317,279 0.269,280 7.155,281 0.012,282 26.133,283 -0.132,284 1.584,285 1.584,286 2.89,287 2.89,288 2,289 6.372,290 3.742,291 36.022,292 0.959,293 1.258,294 3.611,295 1.257,296 1.257,297 12.71,298 8.152,299 3.558,300 0.279,301 12.114,302 0.264,303 10.117,304 24.358,305 -0.004,306 3.976,307 0.426,308 0.426,309 1.583,310 8.238,311 3.839,312 3.839,313 3.839,314 2.124,315 17.308,316 2.44,317 1.619,318 4.298,319 89.27,320 0.303,321 0.615,322 3.766,323 17.979,324 156.367,325 6.042,326 15.388,327 2.05,329 1.194,330 2.885,331 0.105,334 4.657,335 2.051,336 7.096,337 5.645,338 13.831,339 10.262,340 1.066,341 -0.585,342 6.149,343 6.149,344 1,345 3.9,346 3.9,348 1.124,349 0.919,350 31.12,351 4.649,352 7.604,353 0.821,354 7,355 7}
{0 CHEMBL271651,1 3,2 4.143,3 5.699,4 18,5 4.127,6 18,7 6.103,8 5.877,9 6.549,10 3,11 0.09,12 5.602,13 6.854,14 5.225,15 5.602,16 7.031,17 4.023,18 4.205,19 11.556,20 1.605,21 11183,22 12.121,23 10.714,24 1.538,25 4.747,26 1.572,27 4.007,28 4.986,30 4.19,31 2.32,32 5.314,33 6.966,34 4.344,35 9.878,36 16,37 9.038,38 8,39 4.331,40 1.479,41 9.112,42 3.85,43 6.966,44 1.735,45 3,46 19,47 4.322,48 1,49 1.609,50 19,51 9.013,52 9.013,53 9.013,54 0.295,55 5,56 3.908,57 0.166,59 1.397,60 3.761,62 2.403,63 9.112,64 1.272,65 8.203,66 2.969,67 18.781,68 0.231,69 7.363,71 1.414,72 1.414,73 1.058,74 0.085,75 0.085,76 2.132,77 3.577,78 3.577,79 18,80 130.625,83 4.486,84 3.75,85 0.082,86 1.564,87 2.336,88 5.725,89 3.915,90 0.191,91 0.191,93 138.635,94 1.454,95 21.5,98 4.351,99 3.723,100 3.15,101 3.15,102 4.198,103 4.198,104 1.665,105 1.059,106 4.912,107 17,108 0.085,109 0.664,110 9.179,111 2.912,112 2.912,113 2.912,114 6.532,115 16,117 20.116,118 6.839,119 1.166,120 3.407,121 1,123 3.459,124 1.181,125 1.181,126 1.332,127 15.37,128 42.144,129 5.99,130 2.811,132 -0.035,133 2.807,134 0.184,135 3.739,136 1.076,137 0.053,138 6,139 7.143,140 1,141 2.226,143 5.844,144 1,145 5,146 0.706,147 1.95,148 12.131,149 39.049,150 3,151 0.563,152 4.976,153 5.694,154 148,155 4.941,156 10.619,157 0.322,158 104.788,159 9,160 0.285,161 3.356,162 8.289,163 1.114,164 0.038,165 2.059,166 8.464,167 5.779,168 5.779,170 2.135,171 0.385,172 201.17,173 3.414,174 9.948,175 2.367,176 2.367,177 102.606,178 0.129,180 0.543,181 8.355,182 5.577,183 3.815,184 12.652,185 4.257,186 4.257,188 3.136,189 3.674,190 1.295,191 13.749,192 13.749,193 13.749,194 13.749,195 13.749,196 40.789,197 1.364,198 5.12,199 3.988,200 233.115,201 10.329,202 9.502,203 14.47,204 11.473,205 11.633,206 17.731,207 17.731,208 17.731,209 17.731,210 17.731,211 130.625,212 16.541,213 12.401,214 13.489,215 6.799,216 3.99,217 2,219 2.945,220 1,221 10.834,222 1.543,223 2,224 201.849,225 1.833,227 3.611,228 0.187,229 40.596,230 3.647,231 2.335,232 0.218,233 26.811,234 15.218,235 17.605,236 0.245,237 5.323,238 1.058,239 1.058,240 1.602,241 1.602,242 118.183,243 3.924,244 19.062,245 2,247 3.557,248 2.042,249 2.042,250 40.52,251 9.417,252 4.875,253 130,254 1,255 20.822,256 3.367,257 3.367,258 28,259 4.043,260 0.025,261 -0.13,262 5.075,263 2.561,264 1.107,265 4.246,266 12.652,267 0.965,268 1.4,269 1.062,271 0.969,272 37,273 1.872,275 1.129,276 37,277 3.638,278 4.317,279 0.269,280 7.155,281 0.012,282 26.133,283 -0.114,284 1.584,285 1.584,286 2.89,287 2.89,288 2,289 6.372,290 3.675,291 36.022,292 0.88,293 1.252,294 3.615,295 1.257,296 1.257,297 12.71,298 8.002,299 3.505,300 0.273,301 12.114,302 0.275,303 10.117,304 24.358,305 -0.019,306 3.89,307 0.426,308 0.426,309 1.583,310 8.238,311 3.839,312 3.839,313 3.839,314 1.897,315 17.308,316 2.351,317 1.619,318 8.083,319 102.16,320 0.303,321 0.655,322 3.738,323 17.849,324 161.775,325 6.042,326 15.388,327 2.049,329 1.17,330 2.883,331 0.105,334 4.646,335 2.05,336 7.096,337 5.645,338 13.831,339 9.985,340 1.045,341 -0.582,342 6.149,343 6.149,344 1,345 3.9,346 3.9,348 1.092,349 0.919,350 31.12,351 4.57,352 7.604,353 0.821,354 4,355 6.699}
{0 CHEMBL271652,1 4,2 4.754,3 6.358,4 24,5 4.673,6 24,7 6.993,8 6.679,9 7.397,10 4,11 0.098,12 8.446,13 7.679,14 5.651,15 8.195,16 8.032,17 4.049,18 4.654,19 12.065,20 1.803,21 40805,22 12.612,23 11.199,24 2.411,25 5.118,26 1.689,27 4.431,28 5.2,30 4.828,31 3.584,32 5.519,33 10.501,34 4.984,35 10.34,36 23,37 9.475,38 15,39 4.956,40 1.576,41 12.851,42 4.22,43 10.182,44 1.777,45 5,46 25,47 4.7,48 10,49 1.694,50 26,51 9.629,52 9.629,53 9.629,54 0.287,55 10,56 3.934,57 0.18,59 1.624,60 4.081,62 2.814,63 12.616,64 2.212,65 8.618,66 3.637,67 25.255,68 0.199,69 7.753,71 1.955,72 1.955,73 2,74 1,75 1,76 3.003,77 3.577,78 3.577,79 24,80 175.576,83 4.539,84 5.444,85 1,86 1.721,87 3.222,88 6.196,89 4.782,90 2.275,91 2.275,93 149.634,94 2.179,95 28,98 5.279,99 4.138,100 5.383,101 5.383,102 6.744,103 6.744,104 1.726,105 1.114,106 5.016,107 23,108 0.079,109 1.589,110 13.239,111 3.016,112 3.016,113 3.016,114 6.901,115 22,117 20.116,118 7.081,119 1.139,120 3.735,121 2,123 3.807,124 1.583,125 1.583,126 1.523,127 16.097,128 57.88,129 5.995,130 2.958,132 -0.039,133 2.949,134 0.181,135 4.062,136 1.59,137 0.056,138 9,139 44.12,140 1,141 2.558,143 5.896,144 1.619,145 7,146 0.708,147 1.927,148 16.008,149 52.9,150 4,151 0.444,152 6.465,153 6.038,154 209,155 5.448,156 13.956,157 0.253,158 135.481,159 12,160 0.589,161 3.667,162 13.508,163 1.461,164 0.028,165 2.058,166 12.651,167 7.186,168 7.186,170 2.522,171 1.548,172 315.393,173 4.215,174 10.376,175 2.692,176 2.692,177 138.987,178 0.123,180 0.663,181 8.746,182 5.577,183 4.173,184 17.25,185 4.388,186 4.388,188 4.313,189 4.14,190 1.561,191 18.619,192 18.619,193 18.619,194 18.619,195 18.619,196 56.067,197 1.934,198 5.416,199 4.283,200 278.066,201 10.899,202 10.007,203 15.157,204 12.046,205 12.255,206 23.773,207 23.773,208 23.773,209 23.773,210 23.773,211 175.576,212 17.292,213 13.028,214 14.13,215 7.157,216 4.019,217 3,219 3.392,220 1,221 15.05,222 2.109,223 2,224 267.792,225 2.371,227 4.061,228 0.278,229 55.816,230 4.082,231 2.532,232 0.555,233 27.846,234 19.964,235 21.519,236 0.393,237 5.652,238 1.058,239 1.058,240 1.669,241 1.669,242 146.612,243 3.974,244 19.661,245 2,247 4.001,248 2.412,249 2.412,250 55.933,251 9.853,252 5.198,253 180,254 1,255 21.447,256 3.664,257 3.664,258 38,259 4.344,260 0.026,261 -0.134,262 5.349,263 3.22,264 1.338,265 4.56,266 16.961,267 1.12,268 2.5,269 1.341,271 1.453,272 55,273 1.903,275 1.122,276 52,277 3.97,278 4.654,279 0.618,280 7.555,281 0.011,282 26.836,283 -0.108,284 2.283,285 2.283,286 4.219,287 4.219,288 2,289 6.79,290 3.805,291 36.022,292 1.082,293 1.492,294 4.172,295 1.612,296 1.612,297 13.15,298 11.1,299 4.023,300 0.574,301 12.603,302 0.268,303 10.657,304 25.036,305 -0.011,306 4.214,307 1.197,308 1.197,309 2.704,310 8.757,311 4.081,312 4.081,313 4.081,314 2.204,315 17.88,316 3.132,317 2.337,318 8.835,319 111.39,320 0.244,321 0.625,322 4.186,323 24.096,324 217.037,325 6.378,326 20.744,327 2.053,329 1.335,330 3.104,331 1.5,334 4.97,335 2.059,336 7.609,337 6.014,338 14.348,339 13.003,340 1.192,341 0.576,342 6.302,343 6.302,344 1,345 3.976,346 3.976,348 1.291,349 0.993,350 32.276,351 5.023,352 8.047,353 0.999,354 15,355 7}
{0 CHEMBL271741,1 3,2 4.174,3 5.848,4 18,5 4.094,6 18,7 6.51,8 6.231,9 6.845,10 3,11 0.098,12 5.133,13 7.102,14 5.229,15 5.133,16 6.676,17 4.05,18 4.159,19 11.529,20 1.255,21 6430,22 12.081,23 10.671,24 1.535,25 4.698,26 1.422,27 3.932,28 4.113,30 4.19,31 2.259,32 5.247,33 6.187,34 4.205,35 9.815,36 15,37 8.959,38 11,39 4.234,40 1.267,41 7.849,42 3.738,43 6.187,44 1.69,45 5,46 19,47 4.322,48 11,49 1.51,50 19,51 9.472,52 9.472,53 9.472,54 0.291,55 3,56 3.962,57 0.175,59 1.146,60 3.724,62 2.147,63 7.849,64 0.594,65 8.106,66 2.847,67 16.296,68 0.248,69 7.252,71 1.15,72 1.15,73 0.28,74 -0.744,75 -0.744,76 1.984,77 3.577,78 3.577,79 18,80 142.966,83 3.163,84 3.445,85 -0.75,86 1.338,87 1.872,88 5.779,89 3.506,90 -1.608,91 -1.608,93 76.053,94 1.162,95 20.5,98 4.021,99 3.623,100 2.69,101 2.69,102 3.496,103 3.496,104 1.599,105 1.074,106 4.994,107 19,108 0.081,109 0.19,110 8.091,111 2.994,112 2.994,113 2.994,114 6.405,115 18,117 18.011,118 7.023,119 1.283,120 3.309,123 3.459,124 1,125 1,126 1.062,127 15.845,128 36.444,129 2.873,130 2.715,132 0.046,133 2.735,134 0.088,135 3.664,136 0.924,137 0.032,138 5,140 1,141 2.017,143 5.979,144 1,145 2,146 0.698,147 2,148 10.574,149 35.141,150 3,152 4.37,153 5.557,154 129,155 4.413,156 9.147,157 0.395,158 123.191,159 16,160 0.387,161 2.832,162 7.619,163 1,164 0.044,165 2.097,166 7.693,167 4.39,168 4.39,170 2,171 0.011,172 167.567,173 3.247,174 9.863,175 1.833,176 1.833,177 89.15,178 0.124,180 0.26,181 8.245,182 5.577,183 3.732,184 10.737,185 4.356,186 4.356,188 3.119,189 3.595,190 1.181,191 11.86,192 11.86,193 11.86,194 11.86,195 11.86,196 35.714,197 1,198 4.722,199 3.83,200 193.874,201 10.373,202 9.49,203 14.652,204 11.536,205 11.754,206 15.052,207 15.052,208 15.052,209 15.052,210 15.052,211 142.966,212 16.793,213 12.514,214 13.626,215 6.668,216 4.023,217 6,219 2.771,220 1,221 9.05,222 1.411,223 5,224 120.196,225 1.767,227 3.514,228 0.167,229 35.342,230 3.548,231 1.827,232 0.218,233 27.395,234 11.354,235 24.707,236 0.148,237 5.176,238 1.058,239 1.058,240 1.387,241 1.387,242 156.088,243 3.926,244 19.183,245 4,247 3.447,248 1.773,249 1.773,250 35.334,251 9.377,252 4.727,253 112,254 2,255 20.981,256 3.219,257 3.219,258 24,259 3.892,260 0.025,261 -0.141,262 4.564,263 2.422,264 1.052,265 4.162,266 10.737,267 0.821,268 0.748,269 1.022,271 0.835,272 32,273 1.836,275 1.108,276 32,277 3.497,278 4.174,279 0.286,280 7.033,281 0.009,282 26.396,283 -0.094,284 1.438,285 1.438,286 2.412,287 2.412,288 1,289 6.263,290 3.679,291 18.011,292 1.078,293 1.181,294 3.511,295 1,296 1,297 12.646,298 7.052,299 3.431,300 0.218,301 12.079,302 0.246,303 10.133,304 24.589,305 0.022,306 3.861,307 -0.399,308 -0.399,309 0.974,310 8.211,311 4.023,312 4.023,313 4.023,314 2.835,315 17.391,316 2.104,317 1.323,319 55.12,320 0.362,321 0.46,322 3.645,323 15.35,324 91.7,325 5.934,326 12.744,327 2.076,329 1.032,330 2.687,331 -1.018,334 4.461,335 2.071,336 7.05,337 5.509,338 13.834,339 9.092,340 0.886,341 -1,342 6.267,343 6.267,344 1,345 3.981,346 3.981,348 0.973,349 0.917,350 31.82,351 4.457,352 7.525,353 0.791,354 12,355 7.253}
{0 CHEMBL271767,1 4,2 4.369,3 6.246,4 17,5 4.277,6 15,7 7.037,8 6.633,9 7.126,10 3,11 0.095,12 5.759,13 7.277,14 5.369,15 5.033,16 6.853,17 4.099,18 4.22,19 11.697,20 2.606,21 7876,22 12.233,23 10.816,24 2.02,25 4.78,26 3.998,27 4.007,28 4.771,29 49.873,30 4.477,31 3.009,32 5.228,33 7.151,34 4.394,35 9.939,36 16,37 9.061,38 8,39 4.443,40 1.203,41 8.931,42 3.784,43 6.292,44 6.348,45 4,46 18,47 4.248,48 3,49 4.765,50 16,51 9.889,52 9.889,53 9.889,54 0.286,55 5,56 4.065,57 0.173,58 6.843,59 1.238,60 3.7,62 2.271,63 8.075,64 0.791,65 8.19,66 2.99,67 16.008,68 0.25,69 7.317,70 1,71 1.309,72 1.309,73 0.337,74 -0.668,75 -0.668,76 2.157,77 3.849,78 3.849,79 16,80 136.593,81 2.398,82 4.727,83 3.991,84 4.25,85 -0.651,86 3.269,87 1.929,88 5.923,89 3.996,90 -1.858,91 -1.858,92 1,93 125.579,94 1.519,95 17.5,98 4.14,99 3.522,100 3.139,101 3.139,102 3.682,103 3.682,104 5.551,105 1.057,106 5.085,107 16,108 0.075,109 0.063,110 5.436,111 3.085,112 3.085,113 3.085,114 6.454,115 14,116 1,117 32.483,118 7.465,119 1.206,120 3.319,121 1,122 8.663,123 3.459,124 1,125 1,126 1.062,127 16.447,128 39.612,129 4.413,130 2.715,132 0.169,133 2.735,134 0.213,135 3.636,136 0.706,137 -0.002,138 6,139 2.104,140 0.667,141 2.1,144 1,145 4,146 0.706,147 1.941,148 9.861,149 34.486,150 2,152 4.154,153 5.587,154 133,155 4.441,156 8.843,157 0.412,158 85.286,159 9,160 0.385,161 3.303,162 4.471,163 1,164 0.062,165 2.07,166 5.488,167 4.361,168 4.361,169 1,170 2,171 0.011,172 168.327,173 3.156,174 9.902,175 2.308,176 2.308,177 84.82,178 0.117,179 42.806,180 0.218,181 8.279,182 5.849,183 3.662,184 11.077,185 4.534,186 4.534,187 1,188 3.062,189 3.359,190 1.181,191 11.787,192 11.787,193 11.787,194 11.787,195 11.787,196 35.898,197 1.48,198 4.852,199 3.826,200 137.798,201 10.567,202 9.635,203 14.932,204 11.726,205 11.892,206 14.955,207 14.955,208 14.955,209 14.955,210 14.955,211 105.315,212 17.129,213 12.746,214 13.869,215 6.698,216 4.094,217 5,218 0.133,219 2.534,220 1.133,221 5.639,222 1.46,223 2,224 135.69,225 1.525,226 1,227 3.337,229 35.489,230 3.306,231 2.284,232 0.136,233 27.74,234 8.149,235 16.042,236 0.14,237 5.198,238 1.497,239 1.497,240 1.741,241 1.741,242 128.092,243 3.925,244 19.294,247 3.213,248 1.546,249 1.546,250 35.511,251 9.64,252 4.745,253 114,255 21.094,256 3.219,257 3.219,258 24,259 3.892,260 0.023,261 -0.076,262 4.852,263 2.493,264 0.939,265 4.148,266 10.669,267 0.821,268 0.835,269 0.931,271 0.668,272 32,273 2.225,275 1.106,276 33,277 3.526,278 4.205,279 0.277,280 7.111,281 0.009,282 26.522,283 -0.105,284 1.532,285 1.532,286 2.744,287 2.744,288 2,289 6.351,290 3.465,291 32.483,292 1.099,293 1.037,294 3.51,295 1.113,296 1.113,297 12.823,298 7.333,299 3.178,300 0.2,301 12.187,302 0.315,303 10.256,304 24.709,305 0.099,306 3.346,307 -0.204,308 -0.204,309 1.178,310 8.382,311 4.465,312 4.465,313 4.465,314 1.855,315 17.501,316 1.814,317 1.596,319 78.43,320 0.356,321 0.635,322 3.425,323 14.954,324 109.915,325 5.979,326 12.911,327 2.032,328 1,329 0.99,330 2.687,331 -0.969,333 1,334 4.061,335 2.029,336 7.182,337 5.565,338 13.944,339 6.562,340 0.886,341 -1,342 6.379,343 6.379,344 2,345 4.042,346 4.042,348 0.943,349 0.762,350 32.257,351 4.165,352 7.63,353 0.616,354 6,355 6.235}
{0 CHEMBL271798,1 5,2 4.86,3 6.429,4 22,5 4.736,6 20,7 7.1,8 6.807,9 7.09,10 4,11 0.091,12 8.596,13 7.156,14 5.697,15 7.997,16 7.911,17 4.177,18 4.654,19 12.163,20 3.91,21 32540,22 12.7,23 11.282,24 3.398,25 5.107,26 6.646,27 4.489,28 5.572,29 218.882,30 4.942,31 5.154,32 6.35,33 11.213,34 4.956,35 10.409,36 23,37 9.532,38 8,39 4.949,40 1.805,41 13.464,42 4.248,43 10.455,44 11.107,45 7,46 23,47 4.585,48 14,49 8.111,50 29,51 10.966,52 10.966,53 10.966,54 0.293,55 5,56 4.065,57 0.172,58 7.516,59 1.905,60 4.278,61 1,62 2.955,63 12.825,64 2.037,65 8.665,66 3.55,67 26.641,68 0.194,69 7.794,70 2,71 1.995,72 1.995,73 2,74 1,75 1,76 2.721,77 3.736,78 3.736,79 21,80 190.233,81 3.045,82 5.416,83 5.009,84 7.252,85 1,86 5.228,87 3.264,88 6.147,89 4.742,90 2.38,91 2.38,93 130.882,94 2.141,95 22,96 7.282,97 8.808,98 5.183,99 4.288,100 5.183,101 5.183,102 6.185,103 6.185,104 9.601,105 1.201,106 5.193,107 19,108 0.077,109 1.974,110 21.256,111 3.193,112 3.193,113 3.193,114 6.938,115 17,117 32.789,118 7.589,119 1.061,120 3.716,121 3,123 3.755,124 1.67,125 1.67,126 1.641,127 17.87,128 60.419,129 6.503,130 3.206,131 1,132 0.027,133 3.201,134 0.294,135 4.201,136 2.156,137 0.063,138 5,139 16.672,140 0.75,141 2.741,144 1.73,145 6,146 0.708,147 1.93,148 16.932,149 56.754,150 3,151 4.402,152 7.138,153 6.075,154 217,155 5.296,156 15.075,157 0.274,158 111.993,159 13,160 0.752,161 3.391,162 20.827,163 1.611,164 0.054,165 2.054,166 20.173,167 6.765,168 6.765,169 1,170 2.636,171 1.681,172 341.1,173 4.077,174 10.337,175 2.439,176 2.439,177 148.381,178 0.119,180 0.971,181 8.729,182 5.736,183 4.279,184 18.394,185 4.633,186 4.633,188 3.627,189 4.385,190 1.649,191 19.708,192 19.708,193 19.708,194 19.708,195 19.708,196 59.324,197 1.872,198 5.667,199 4.335,200 228.547,201 11.071,202 10.118,203 15.527,204 12.246,205 12.47,206 25.076,207 25.076,208 25.076,209 25.076,210 25.076,211 158.955,212 17.776,213 13.292,214 14.435,215 7.169,216 4.145,217 7,218 0.1,219 3.284,220 1.1,221 21.874,222 2.064,223 6,224 355.612,225 2.322,227 4.25,228 0.583,229 58.872,230 4.39,231 2.335,232 0.644,233 28.925,234 30.746,235 17.848,236 0.524,237 5.694,238 2.178,239 2.178,240 1.55,241 1.55,242 101.47,243 4,244 19.837,246 1,247 4.27,248 2.314,249 2.314,250 58.685,251 9.951,252 5.242,253 188,254 5,255 21.667,256 3.714,257 3.714,258 40,259 4.394,260 0.024,261 -0.029,262 5.667,263 3.213,264 1.479,265 4.623,266 17.94,267 1.366,268 2.494,269 1.475,271 2.083,272 53,273 1.768,274 10.331,275 1.124,276 54,277 4.007,278 4.691,279 0.595,280 7.579,281 0.01,282 27.206,283 -0.038,284 2.232,285 2.232,286 4.86,287 4.86,288 2,289 6.819,290 3.682,291 52.807,292 1.083,293 1.576,294 4.258,295 1.758,296 1.758,297 13.195,298 13.521,299 4.419,300 0.786,301 12.654,302 0.241,303 10.753,304 25.352,305 -0.08,306 4.6,307 1.069,308 1.069,309 2.5,310 8.854,311 4.589,312 4.589,313 4.589,314 2.358,315 18.017,316 4.336,317 2.302,318 4.619,319 96.11,320 0.26,321 0.617,322 4.4,323 26.5,324 269.24,325 6.392,326 22.275,327 2.026,328 1,329 1.597,330 3.267,331 1.463,332 11.854,334 5.479,335 2.027,336 7.662,337 6.043,338 14.422,339 21.128,340 1.407,341 0.684,342 6.73,343 6.73,344 1,345 4.174,346 4.174,348 1.55,349 0.975,350 33.655,351 5.419,352 8.095,353 1.205,354 11,355 6.409}
{0 CHEMBL271799,1 5,2 4.883,3 6.464,4 23,5 4.754,6 21,7 7.173,8 6.856,9 7.182,10 4,11 0.094,12 8.475,13 7.279,14 5.714,15 8.475,16 7.961,17 4.178,18 4.7,19 12.16,20 3.91,21 34934,22 12.7,23 11.282,24 3.257,25 5.128,26 6.646,27 4.5,28 5.565,29 100.638,30 4.97,31 4.803,32 6.485,33 10.674,34 4.984,35 10.412,36 23,37 9.538,38 14,39 4.977,40 1.863,41 13.066,42 4.263,43 10.674,44 11.107,45 8,46 24,47 4.644,48 23,49 8.111,50 32,51 10.966,52 10.966,53 10.966,54 0.294,55 5,56 4.067,57 0.172,58 7.018,59 1.906,60 4.318,61 1,62 2.956,63 13.066,64 2.214,65 8.675,66 3.55,67 27.334,68 0.191,69 7.806,70 1,71 1.995,72 1.995,73 2.002,74 1.008,75 1.008,76 2.722,77 3.736,78 3.736,79 22,80 191.896,81 2.398,82 4.844,83 4.788,84 6.927,85 1,86 5.228,87 3.429,88 6.234,89 4.742,90 2.43,91 2.43,93 114.097,94 2.141,95 24,96 7.282,97 8.808,98 5.183,99 4.352,100 5.183,101 5.183,102 6.185,103 6.185,104 9.601,105 1.203,106 5.193,107 22,108 0.078,109 2,110 24.63,111 3.193,112 3.193,113 3.193,114 6.954,115 20,117 32.789,118 7.589,119 1.19,120 3.753,121 2,123 3.807,124 1.671,125 1.671,126 1.768,127 17.87,128 61.955,129 6.647,130 3.214,132 0.055,133 3.207,134 0.287,135 4.244,136 2.251,137 0.05,138 6,139 4.901,140 0.75,141 2.788,144 1.786,145 6,146 0.708,147 1.932,148 17.941,149 59.137,150 3,151 4.458,152 7.364,153 6.094,154 221,155 5.299,156 15.561,157 0.267,158 142.248,159 18,160 0.803,161 3.394,162 23.663,163 1.642,164 0.053,165 2.053,166 23.583,167 6.787,168 6.787,169 1,170 2.639,171 2,172 354.855,173 4.111,174 10.376,175 2.44,176 2.44,177 152.127,178 0.12,180 0.971,181 8.76,182 5.736,183 4.356,184 18.44,185 4.633,186 4.633,188 3.845,189 4.468,190 1.802,191 20.208,192 20.208,193 20.208,194 20.208,195 20.208,196 60.374,197 1.872,198 5.772,199 4.362,200 244.703,201 11.053,202 10.111,203 15.505,204 12.232,205 12.464,206 25.783,207 25.783,208 25.783,209 25.783,210 25.783,211 191.896,212 17.753,213 13.273,214 14.417,215 7.194,216 4.146,217 9,218 0.095,219 3.308,220 1.095,221 23.93,222 2.274,223 7,224 359.122,225 2.327,227 4.347,228 0.644,229 60.06,230 4.478,231 2.336,232 0.781,233 28.919,234 30.001,235 24.056,236 0.533,237 5.714,238 2.178,239 2.178,240 1.399,241 1.399,242 131.726,243 4.032,244 19.834,247 4.36,248 2.327,249 2.327,250 59.945,251 9.96,252 5.263,253 192,254 5,255 21.663,256 3.738,257 3.738,258 41,259 4.419,260 0.023,261 -0.03,262 5.735,263 3.279,264 1.545,265 4.679,266 18.44,267 1.536,268 2.5,269 1.534,271 2.24,272 56,273 1.725,274 10.331,275 1.122,276 55,277 4.025,278 4.71,279 0.6,280 7.589,281 0.01,282 27.201,283 -0.05,284 2.232,285 2.232,286 4.86,287 4.86,288 2,289 6.828,290 3.699,291 52.807,292 1.07,293 1.643,294 4.201,295 1.796,296 1.796,297 13.195,298 13.287,299 4.497,300 0.946,301 12.656,302 0.215,303 10.755,304 25.348,305 -0.081,306 4.83,307 1.216,308 1.216,309 2.536,310 8.838,311 4.589,312 4.589,313 4.589,314 2.705,315 18.016,316 4.611,317 2.306,319 83.22,320 0.262,321 0.566,322 4.464,323 27.305,324 264.26,325 6.412,326 22.852,327 2.073,328 1,329 1.681,330 3.269,331 1.5,332 11.854,334 5.605,335 2.064,336 7.662,337 6.057,338 14.423,339 23.508,340 1.584,341 0.999,342 6.73,343 6.73,344 1,345 4.174,346 4.174,348 1.63,349 0.944,350 33.649,351 5.554,352 8.097,353 1.177,354 18,355 6.638}
{0 CHEMBL271852,1 3,2 4.078,3 5.657,4 18,5 4.078,6 18,7 6.077,8 5.812,9 6.527,10 3,11 0.088,12 5.156,13 6.821,14 5.201,15 5.326,16 6.935,17 4.025,18 4.159,19 11.516,20 1.356,21 9836,22 12.082,23 10.674,24 1.511,25 4.721,26 1.439,27 3.97,28 4.898,30 4.143,31 2.279,32 5.26,33 6.406,34 4.29,35 9.841,36 16,37 8.999,38 12,39 4.29,40 1.299,41 8.368,42 3.807,43 6.752,44 1.691,45 3,46 19,47 4.322,48 2,49 1.516,50 19,51 9.013,52 9.013,53 9.013,54 0.298,55 5,56 3.91,57 0.164,59 1.397,60 3.749,62 2.403,63 8.688,64 1.058,65 8.168,66 2.969,67 18.087,68 0.235,69 7.327,71 1.414,72 1.414,73 0.678,74 -0.304,75 -0.304,76 2.132,77 3.577,78 3.577,79 18,80 133.954,83 4.135,84 3.614,85 -0.293,86 1.379,87 2,88 5.695,89 3.915,90 -0.718,91 -0.718,93 110.849,94 1.454,95 21,98 4.351,99 3.643,100 3.149,101 3.149,102 4.197,103 4.197,104 1.602,105 1.06,106 4.912,107 18,108 0.085,109 0.452,110 8.187,111 2.912,112 2.912,113 2.912,114 6.5,115 17,117 20.116,118 6.839,119 1.093,120 3.406,121 1,123 3.459,124 1.174,125 1.174,126 1.314,127 15.37,128 40.72,129 5.808,130 2.718,132 -0.085,133 2.735,134 0.127,135 3.719,136 1.046,137 0.087,138 7,139 11.02,140 1,141 2.228,143 5.821,144 1,145 3,146 0.706,147 1.948,148 11.706,149 38.237,150 3,151 0.476,152 4.83,153 5.659,154 143,155 4.738,156 10.117,157 0.334,158 104.239,159 11,160 0.285,161 3.346,162 7.675,163 1.151,164 0.039,165 2.062,166 7.601,167 5.281,168 5.281,170 2.163,171 0.383,172 191.111,173 3.414,174 9.917,175 2.356,176 2.356,177 98.207,178 0.13,179 14.96,180 0.279,181 8.325,182 5.577,183 3.774,184 11.72,185 4.257,186 4.257,188 3.109,189 3.614,190 1.258,191 13.321,192 13.321,193 13.321,194 13.321,195 13.321,196 39.808,197 1.305,198 5.107,199 3.949,200 219.658,201 10.296,202 9.469,203 14.435,204 11.44,205 11.581,206 16.861,207 16.861,208 16.861,209 16.861,210 16.861,211 133.954,212 16.506,213 12.367,214 13.455,215 6.77,216 3.992,217 2,219 2.878,220 1,221 9.373,222 1.542,223 2,224 173.669,225 1.783,227 3.553,228 0.124,229 39.415,230 3.589,231 2.324,232 0.188,233 26.776,234 12.59,235 18.768,236 0.245,237 5.293,238 1.058,239 1.058,240 1.626,241 1.626,242 137.136,243 3.93,244 19.022,245 2,247 3.505,248 1.959,249 1.959,250 39.503,251 9.404,252 4.844,253 126,254 1,255 20.783,256 3.332,257 3.332,258 27,259 4.007,260 0.025,261 -0.105,262 5.059,263 2.56,264 1.034,265 4.233,266 12.114,267 0.905,268 1.053,269 1.03,271 0.951,272 35,273 2.197,275 1.13,276 36,277 3.611,278 4.29,279 0.269,280 7.125,281 0.014,282 26.096,283 -0.067,284 1.583,285 1.583,286 2.888,287 2.888,288 2,289 6.34,290 3.739,291 36.022,292 0.927,293 1.181,294 3.541,295 1.232,296 1.232,297 12.691,298 7.729,299 3.424,300 0.218,301 12.078,302 0.282,303 10.076,304 24.32,305 -0.028,306 3.767,307 0.085,308 0.085,309 1.4,310 8.208,311 3.839,312 3.839,313 3.839,314 2.098,315 17.269,316 2.268,317 1.619,318 3.735,319 80.04,320 0.308,321 0.611,322 3.643,323 17.091,324 138.37,325 6.025,326 14.466,327 2.05,329 1.075,330 2.791,331 -0.385,334 4.527,335 2.051,336 7.05,337 5.617,338 13.793,339 9.107,340 0.989,341 -0.592,342 6.149,343 6.149,344 1,345 3.9,346 3.9,348 1.007,349 1.034,350 31.09,351 4.492,352 7.573,353 0.781,354 7,355 7}
{0 CHEMBL271862,1 4,2 4.682,3 6.29,4 24,5 4.605,6 24,7 6.915,8 6.618,9 7.31,10 4,11 0.097,12 7.932,13 7.597,14 5.61,15 7.932,16 7.986,17 4.05,18 4.605,19 11.998,20 1.803,21 39238,22 12.55,23 11.139,24 2.249,25 5.091,26 1.689,27 4.382,28 5.2,30 4.745,31 3.361,32 5.496,33 9.782,34 4.898,35 10.283,36 22,37 9.424,38 13,39 4.868,40 1.576,41 12.362,42 4.19,43 9.782,44 1.777,45 5,46 25,47 4.7,48 9,49 1.694,50 26,51 9.564,52 9.564,53 9.564,54 0.286,55 10,56 3.932,57 0.179,59 1.553,60 4.057,62 2.571,63 12.362,64 2.054,65 8.569,66 3.586,67 24.849,68 0.201,69 7.711,71 1.615,72 1.615,73 2,74 1,75 1,76 2.944,77 3.577,78 3.577,79 24,80 181.552,83 4.539,84 5.211,85 1,86 1.721,87 3.189,88 6.156,89 4.43,90 2.275,91 2.275,93 149.634,94 1.947,95 28,98 5.217,99 4.104,100 4.273,101 4.273,102 6.571,103 6.571,104 1.726,105 1.114,106 4.995,107 23,108 0.08,109 1.581,110 13.298,111 2.995,112 2.995,113 2.995,114 6.86,115 22,117 20.116,118 7.047,119 1.161,120 3.729,121 2,123 3.807,124 1.481,125 1.481,126 1.523,127 16.005,128 56.064,129 6.048,130 2.958,132 -0.043,133 2.949,134 0.186,135 4.037,136 1.611,137 0.018,138 8,139 1.899,140 1,141 2.523,143 5.894,144 1.568,145 7,146 0.703,147 1.962,148 15.902,149 52.089,150 4,151 0.503,152 6.353,153 6.004,154 202,155 5.385,156 13.773,157 0.258,158 144.529,159 12,160 0.447,161 3.632,162 13.635,163 1.433,164 0.029,165 2.077,166 12.825,167 7.04,168 7.04,170 2.451,171 1.547,172 300.504,173 3.915,174 10.325,175 2.681,176 2.681,177 133.121,178 0.124,180 0.672,181 8.701,182 5.577,183 4.144,184 16.567,185 4.365,186 4.365,188 4.344,189 4.076,190 1.561,191 18.119,192 18.119,193 18.119,194 18.119,195 18.119,196 54.35,197 1.619,198 5.416,199 4.257,200 284.042,201 10.832,202 9.95,203 15.078,204 11.982,205 12.211,206 23.325,207 23.325,208 23.325,209 23.325,210 23.325,211 181.552,212 17.205,213 12.956,214 14.058,215 7.117,216 4.018,217 3,219 3.392,220 1,221 15.163,222 2.086,223 2,224 267.792,225 2.371,227 4.001,228 0.278,229 54.155,230 4.025,231 2.516,232 0.559,233 27.776,234 20.449,235 23.619,236 0.356,237 5.617,238 1.058,239 1.058,240 1.566,241 1.566,242 146.612,243 3.974,244 19.617,245 2,247 3.939,248 2.411,249 2.411,250 54.047,251 9.8,252 5.165,253 174,254 1,255 21.406,256 3.638,257 3.638,258 37,259 4.317,260 0.026,261 -0.123,262 5.349,263 3.171,264 1.341,265 4.544,266 16.567,267 1.12,268 2.5,269 1.346,271 1.49,272 53,273 1.886,275 1.123,276 50,277 3.932,278 4.615,279 0.465,280 7.505,281 0.011,282 26.797,283 -0.154,284 2.224,285 2.224,286 4.193,287 4.193,288 2,289 6.737,290 3.805,291 36.022,292 1.088,293 1.515,294 4.025,295 1.592,296 1.592,297 13.092,298 10.612,299 3.956,300 0.574,301 12.551,302 0.251,303 10.599,304 24.996,305 0.024,306 4.316,307 1.121,308 1.121,309 2.599,310 8.691,311 4.047,312 4.047,313 4.047,314 2.29,315 17.835,316 3.14,317 2.179,318 8.898,319 111.39,320 0.24,321 0.611,322 4.14,323 23.536,324 211.951,325 6.34,326 20.321,327 2.056,329 1.336,330 3.051,331 1.5,334 4.972,335 2.063,336 7.554,337 5.969,338 14.298,339 13.36,340 1.192,341 0.576,342 6.288,343 6.288,344 1,345 3.96,346 3.96,348 1.291,349 1.002,350 32.196,351 5.025,352 7.994,353 0.999,354 13,355 7.301}
{0 CHEMBL271949,1 3,2 4.111,3 5.803,4 17,5 4.06,6 17,7 6.403,8 6.137,9 6.687,10 3,11 0.09,12 4.858,13 6.828,14 5.202,15 4.52,16 6.551,17 4.033,18 4.06,19 11.521,20 1.255,21 5378,22 12.071,23 10.66,24 1.599,25 4.667,26 1.422,27 3.912,28 4.686,29 57.766,30 4.127,31 2.769,32 5.2,33 6.655,34 4.043,35 9.801,36 15,37 8.942,38 9,39 4.143,40 1.287,41 8.28,42 3.714,43 6.01,44 1.69,45 4,46 18,47 4.248,48 7,49 1.51,50 17,51 9.475,52 9.475,53 9.475,54 0.289,55 3,56 3.959,57 0.176,58 6.293,59 1.011,60 3.716,62 2.017,63 7.599,64 0.517,65 8.086,66 2.847,67 15.603,68 0.253,69 7.229,70 1,71 1,72 1,73 0.28,74 -0.751,75 -0.751,76 1.983,77 3.577,78 3.577,79 17,80 151.637,81 2.398,82 4.443,83 3.851,84 4.062,85 -0.767,86 1.338,87 1.823,88 5.627,89 3.44,90 -1.62,91 -1.62,93 76.053,94 1,95 18.5,98 4.021,99 3.551,100 2.414,101 2.414,102 3.495,103 3.495,104 1.599,105 1.066,106 4.997,107 17,108 0.079,109 0.012,110 7.059,111 2.997,112 2.997,113 2.997,114 6.378,115 16,117 18.011,118 7.03,119 1.357,120 3.304,123 3.392,124 0.892,125 0.892,126 1.078,127 15.849,128 34.963,129 2.87,130 2.711,131 1,132 0.058,133 2.72,134 0.092,135 3.626,136 0.865,137 0.038,138 4,139 13.13,140 1,141 2,143 5.958,144 0.618,145 1,146 0.698,147 2,148 9.584,149 32.862,150 3,152 4.12,153 5.525,154 125,155 4.413,156 8.647,157 0.412,158 102.412,159 10,160 0.367,161 2.815,162 6.478,163 0.829,164 0.046,165 2.102,166 6.5,167 4.394,168 4.394,170 1.837,172 157.71,173 3,174 9.809,175 1.824,176 1.824,177 87.984,178 0.123,180 0.329,181 8.196,182 5.577,183 3.631,184 10.691,185 4.36,186 4.36,188 2.859,189 3.509,190 1.181,191 11.36,192 11.36,193 11.36,194 11.36,195 11.36,196 34.387,197 0.908,198 4.844,199 3.783,200 171.267,201 10.391,202 9.489,203 14.669,204 11.541,205 11.76,206 14.345,207 14.345,208 14.345,209 14.345,210 14.345,211 120.359,212 16.811,213 12.532,214 13.636,215 6.627,216 4.012,217 5,219 2.699,220 1,221 7.799,222 1.411,223 3,224 134.796,225 1.647,227 3.414,228 0.012,229 33.957,230 3.477,231 1.806,232 0.171,233 27.4,234 11.048,235 20.828,236 0.123,237 5.142,238 1.058,239 1.058,240 1.564,241 1.564,242 135.309,243 3.917,244 19.185,245 4,246 1,247 3.353,248 1.744,249 1.744,250 33.877,251 9.353,252 4.691,253 108,254 1,255 20.983,256 3.178,257 3.178,258 23,259 3.85,260 0.025,261 -0.146,262 4.844,263 2.421,264 1.045,265 4.084,266 10.237,267 0.821,268 0.746,269 1.017,271 0.759,272 29,273 1.828,275 1.103,276 31,277 3.466,278 4.143,279 0.259,280 7.015,281 0.008,282 26.399,283 -0.11,284 1.438,285 1.438,286 2.136,287 2.136,288 1,289 6.248,290 3.651,291 18.011,292 1.082,293 1.103,294 3.555,295 1,296 1,297 12.642,298 7.416,299 3.353,300 0.218,301 12.075,302 0.282,303 10.129,304 24.591,305 0.018,306 3.565,307 -0.464,308 -0.464,309 0.909,310 8.234,311 4.03,312 4.03,313 4.03,314 2.287,315 17.392,316 1.896,317 1.323,319 55.12,320 0.368,321 0.554,322 3.579,323 14.675,324 99.497,325 5.901,326 12.167,327 2.034,329 1.174,330 2.687,331 -1.082,334 4.292,335 2.035,336 7.05,337 5.485,338 13.832,339 7.581,340 0.886,341 -1.014,342 6.269,343 6.269,344 1,345 3.97,346 3.97,348 1.145,349 0.871,350 31.825,351 4.288,352 7.514,353 0.735,354 9,355 7.319}
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{0 CHEMBL272365,1 2,2 3.829,3 5.476,4 12,5 3.85,6 12,7 5.665,8 5.667,9 5.953,10 2,11 0.09,12 4.011,13 6.178,14 4.934,15 4.011,16 6.174,17 4.003,18 3.912,19 11.349,20 2.956,21 3177,22 11.906,23 10.497,24 1.026,25 4.477,26 4.85,27 3.714,28 4.779,30 3.714,31 1.601,32 4.994,33 5.004,34 3.611,35 9.647,36 12,37 8.796,38 3,39 3.689,40 1.275,41 6.981,42 3.584,43 5.004,44 7.911,45 1,46 14,47 3.907,49 5.861,50 14,51 9.301,52 9.301,53 9.301,54 0.297,55 2,56 3.887,57 0.164,59 0.998,60 3.431,62 2.005,63 6.981,64 0.248,65 7.949,66 2.825,67 13.523,68 0.272,69 7.101,71 1,72 1,73 0.011,74 -1,75 -1,76 1.881,77 3.655,78 3.655,79 12,80 100.14,83 4.367,84 2.646,85 -0.974,86 3.869,87 1.555,88 5.445,89 3.44,90 -2.347,91 -2.347,93 128.983,94 1.323,95 16,98 4.004,99 3.406,100 2.412,101 2.412,102 3.413,103 3.413,104 6.884,105 0.956,106 4.978,107 13,108 0.082,109 -0.026,110 5.174,111 2.978,112 2.978,113 2.978,114 6.26,115 11,117 18.011,118 6.971,119 1.074,120 3.275,123 3.17,124 0.291,125 0.291,126 1.032,127 15.674,128 32.911,129 2.634,130 2.55,132 -0.117,133 2.537,134 0.26,135 3.433,136 0.695,137 0.052,138 3,140 1,141 1.954,143 5.775,144 0.581,145 2,146 0.727,147 1.818,148 9.155,149 29.723,150 2,152 3.669,153 5.416,154 112,155 4.143,156 7.932,157 0.443,158 76.359,159 5,160 0.367,161 2.783,162 5.652,163 0.262,164 0.08,165 1.966,166 5.057,167 3.574,168 3.574,170 1.208,171 -0.209,172 140.699,173 2.594,174 9.709,175 1.808,176 1.808,177 73.384,178 0.125,180 0.2,181 8.099,182 5.655,183 3.51,184 9.613,185 4.335,186 4.335,188 2.25,189 3.294,190 1.111,191 10.26,192 10.26,193 10.26,194 10.26,195 10.26,196 30.823,197 1,198 4.84,199 3.713,200 167.833,201 10.303,202 9.396,203 14.556,204 11.442,205 11.642,206 13.353,207 13.353,208 13.353,209 13.353,210 13.353,211 100.14,212 16.686,213 12.43,214 13.527,215 6.529,216 3.975,217 1,219 2.414,220 1,221 6.133,222 1.335,223 1,224 144.1,225 1.4,227 3.264,229 30.456,230 3.203,231 1.756,233 27.157,234 10.219,235 10.825,236 0.123,237 5.043,238 1.674,239 1.674,240 1.683,241 1.683,242 80.278,243 3.884,244 19.104,245 1,247 3.162,248 1.439,249 1.439,250 30.389,251 9.178,252 4.595,253 98,255 20.897,256 3.091,257 3.091,258 21,259 3.761,260 0.03,261 -0.123,262 4.84,263 2.371,264 0.955,265 4,266 9.613,267 0.794,268 0.5,269 0.964,271 0.654,272 29,273 2.165,275 1.127,276 28,277 3.367,278 4.043,279 0.227,280 6.93,281 0.009,282 26.295,283 -0.249,284 1.414,285 1.414,286 2.136,287 2.136,288 1,289 6.151,290 3.209,291 18.011,292 1.04,293 1.002,294 3.417,295 1,296 1,297 12.543,298 5.808,299 3.02,300 0.161,301 12.007,302 0.312,303 10.026,304 24.494,305 -0.007,306 3.361,307 -0.752,308 -0.752,309 0.746,310 8.161,311 3.971,312 3.971,313 3.971,314 1.478,315 17.316,316 1.654,317 1.461,318 3.863,319 94.31,320 0.457,321 0.707,322 3.341,323 13.305,324 117.694,325 5.795,326 11.642,327 2.027,329 1.018,330 2.62,331 -1.464,334 4.164,335 2.038,336 6.986,337 5.389,338 13.763,339 5.786,340 0.85,341 -1.212,342 6.229,343 6.229,344 1,345 3.962,346 3.962,348 0.938,349 1.065,350 31.546,351 4.256,352 7.425,353 0.504,354 1,355 4.301}
{0 CHEMBL272401,1 3,2 4.382,3 5.55,4 17,5 4.304,6 17,7 6.131,8 5.896,9 6.363,10 3,11 0.085,12 6.68,13 6.485,14 5.035,15 6.08,16 7.151,17 4.025,18 4.304,19 11.731,20 3.898,21 12026,22 12.29,23 10.88,24 3.214,25 4.571,26 6.646,27 4.159,28 5.287,29 102.11,30 4.466,31 4.695,32 6.131,33 8.74,34 4.543,35 10.035,36 17,37 9.187,38 6,39 4.522,40 1.645,41 10.799,42 3.97,43 7.982,44 11.107,45 6,46 13,47 3.807,48 10,49 8.111,50 24,51 9.283,52 9.283,53 9.283,54 0.305,55 6,56 3.914,57 0.16,58 6.581,59 1.58,60 4.155,62 2.601,63 10.159,64 1.99,65 8.348,66 3.115,67 21.959,68 0.213,69 7.504,70 1,71 1.609,72 1.609,73 1.642,74 0.68,75 0.68,76 2.334,77 3.741,78 3.741,79 11,80 142.193,81 2.398,82 4.595,83 4.639,84 6.564,85 0.641,86 5.226,87 2.97,88 5.372,89 4.221,90 1.652,91 1.652,93 106.221,94 1.73,95 13.5,96 7.282,97 8.808,98 4.41,99 4.116,100 3.851,101 3.851,102 4.389,103 4.389,104 9.601,105 1.364,106 4.959,107 11,108 0.083,109 1.475,110 19.681,111 2.959,112 2.959,113 2.959,114 6.676,115 9,117 40.393,118 6.958,119 1.014,120 3.709,121 1,123 3.087,124 1.414,125 1.414,126 1.519,127 15.713,128 48.957,129 6.617,130 3,131 2,132 -0.003,133 3.01,134 0.341,135 4.049,136 1.862,137 0.078,138 4,139 23.542,140 1,141 2.465,144 1.46,145 6,146 0.711,147 1.918,148 14.138,149 46.035,150 3,151 8.641,152 6.181,153 5.838,154 171,155 4.659,156 12.864,157 0.281,158 75.376,159 12,160 0.478,161 3.284,162 18.945,163 1.37,164 0.066,165 2.031,166 18.987,167 5.183,168 5.183,169 1,170 2.388,171 1.063,172 257.104,173 3.551,174 10.019,175 2.301,176 2.301,177 126.387,178 0.127,180 0.837,181 8.449,182 5.741,183 4.128,184 15.479,185 4.302,186 4.302,188 1.918,189 4.251,190 1.606,191 16.326,192 16.326,193 16.326,194 16.326,195 16.326,196 48.422,197 1.544,198 5.476,199 4.153,200 166.846,201 10.543,202 9.677,203 14.776,204 11.695,205 11.887,206 20.897,207 20.897,208 20.897,209 20.897,210 20.897,211 110.915,212 16.896,213 12.66,214 13.761,215 6.923,216 3.989,217 5,219 3.202,220 1,221 20.098,222 1.724,223 4,224 301.522,225 2.056,227 4.1,228 0.586,229 47.84,230 4.249,231 2.335,232 0.723,233 27.435,234 30.883,235 11.965,236 0.301,237 5.476,238 2.178,239 2.178,240 1.514,241 1.514,242 73.041,243 3.948,244 19.302,246 1,247 4.096,248 2.231,249 2.231,250 47.752,251 9.081,252 5.03,253 152,254 3,255 21.088,256 3.526,257 3.526,258 33,259 4.205,260 0.02,261 -0.006,262 5.476,263 2.739,264 1.425,265 4.39,266 15.025,267 1.292,268 2.167,269 1.385,271 1.832,272 41,273 1.695,274 10.331,275 1.132,276 43,277 3.784,278 4.466,279 0.48,280 7.287,281 0.008,282 26.476,283 -0.014,284 1.757,285 1.757,286 3.489,287 3.489,288 2,289 6.506,290 3.632,291 36.022,292 1.103,293 1.485,294 4.109,295 1.504,296 1.504,297 12.617,298 12.182,299 4.272,300 0.77,301 12.265,302 0.244,303 10.301,304 24.676,305 -0.038,306 4.508,307 1,308 1,309 2.278,310 8.414,311 3.958,312 3.958,313 3.958,314 2.661,315 17.523,316 4.238,317 1.735,318 4.605,319 74.33,320 0.313,321 0.558,322 4.266,323 22.654,324 218.472,325 6.073,326 19.277,327 2.057,329 1.407,330 3.033,331 1.003,332 11.854,334 5.367,335 2.05,336 7.235,337 5.784,338 14,339 20.25,340 1.314,341 0.088,342 6.202,343 6.202,344 1,345 3.907,346 3.907,348 1.366,349 1.012,350 31.836,351 5.39,352 7.746,353 1.138,354 8,355 7.26}
{0 CHEMBL272402,1 3,2 4.419,3 5.632,4 18,5 4.331,6 18,7 6.313,8 6.014,9 6.545,10 3,11 0.088,12 6.558,13 6.709,14 5.067,15 6.558,16 7.215,17 4.051,18 4.369,19 11.727,20 3.898,21 13154,22 12.289,23 10.88,24 3.073,25 4.605,26 6.646,27 4.174,28 5.289,30 4.511,31 4.344,32 6.267,33 8.201,34 4.575,35 10.04,36 17,37 9.195,38 12,39 4.564,40 1.825,41 10.401,42 3.989,43 8.201,44 11.107,45 7,46 14,47 3.907,48 18,49 8.111,50 27,51 9.237,52 9.237,53 9.237,54 0.306,55 6,56 3.955,57 0.161,59 1.642,60 4.2,62 2.639,63 10.401,64 2,65 8.361,66 3.194,67 22.652,68 0.21,69 7.52,71 1.627,72 1.627,73 2,74 1,75 1,76 2.459,77 3.741,78 3.741,79 12,80 143.856,83 4.444,84 6.239,85 1,86 5.226,87 2.97,88 5.551,89 4.248,90 2.136,91 2.136,93 89.436,94 1.735,95 15.5,96 7.282,97 8.808,98 4.434,99 4.191,100 3.917,101 3.917,102 4.47,103 4.47,104 9.601,105 1.365,106 4.943,107 14,108 0.084,109 1.65,110 22.702,111 2.943,112 2.943,113 2.943,114 6.696,115 12,117 40.393,118 6.918,119 1.156,120 3.753,121 1,123 3.17,124 1.414,125 1.414,126 1.602,127 15.671,128 50.462,129 6.76,130 3.002,131 1,132 0.033,133 3.01,134 0.331,135 4.099,136 1.97,137 0.062,138 5,139 11.771,140 1,141 2.481,144 1.46,145 6,146 0.711,147 1.92,148 15.147,149 48.419,150 3,151 8.712,152 6.408,153 5.861,154 175,155 4.659,156 13.35,157 0.272,158 105.632,159 17,160 0.529,161 3.299,162 21.667,163 1.372,164 0.064,165 2.03,166 22.113,167 5.183,168 5.183,169 1,170 2.388,171 1.065,172 269.858,173 3.565,174 10.072,175 2.312,176 2.312,177 130.133,178 0.128,180 0.946,181 8.491,182 5.741,183 4.217,184 15.525,185 4.274,186 4.274,188 2.152,189 4.345,190 1.638,191 16.826,192 16.826,193 16.826,194 16.826,195 16.826,196 49.411,197 1.544,198 5.594,199 4.186,200 183.002,201 10.513,202 9.667,203 14.73,204 11.671,205 11.876,206 21.604,207 21.604,208 21.604,209 21.604,210 21.604,211 143.856,212 16.84,213 12.622,214 13.725,215 6.954,216 4.018,217 7,219 3.276,220 1,221 22.091,222 1.779,223 5,224 306.636,225 2.265,227 4.213,228 0.721,229 49.028,230 4.348,231 2.336,232 0.768,233 27.406,234 29.654,235 18.218,236 0.301,237 5.501,238 2.178,239 2.178,240 1.357,241 1.357,242 103.297,243 3.954,244 19.298,247 4.203,248 2.232,249 2.232,250 49.009,251 9.101,252 5.056,253 156,254 3,255 21.082,256 3.555,257 3.555,258 34,259 4.234,260 0.019,261 -0.01,262 5.554,263 2.787,264 1.415,265 4.46,266 15.525,267 1.307,268 2.283,269 1.383,271 1.996,272 44,273 1.652,274 10.331,275 1.13,276 44,277 3.807,278 4.489,279 0.495,280 7.3,281 0.007,282 26.466,283 -0.031,284 1.795,285 1.795,286 3.518,287 3.518,288 2,289 6.518,290 3.675,291 36.022,292 1.088,293 1.605,294 4.043,295 1.513,296 1.513,297 12.617,298 11.948,299 4.358,300 0.836,301 12.268,302 0.215,303 10.304,304 24.668,305 -0.044,306 4.752,307 1,308 1,309 2.414,310 8.389,311 3.918,312 3.918,313 3.918,314 2.97,315 17.521,316 4.512,317 1.787,319 61.44,320 0.316,321 0.514,322 4.339,323 23.46,324 216.567,325 6.101,326 19.855,327 2.077,329 1.599,330 3.039,331 1.238,332 11.854,334 5.504,335 2.071,336 7.235,337 5.802,338 14.001,339 22.399,340 1.367,341 0.092,342 6.191,343 6.191,344 1,345 3.922,346 3.922,348 1.552,349 0.953,350 31.8,351 5.529,352 7.75,353 1.061,354 15,355 6.301}
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{0 CHEMBL272614,1 4,2 4.419,3 6.235,4 17,5 4.317,6 15,7 7.041,8 6.624,9 7.043,10 3,11 0.092,12 6.844,13 7.246,14 5.414,15 5.302,16 6.972,17 4.118,18 4.263,19 11.811,20 2.949,21 9282,22 12.343,23 10.915,24 2.952,25 4.789,26 4.428,27 4.094,28 4.86,29 57.544,30 4.533,31 4.452,32 5.26,33 8.854,34 4.489,35 10.053,36 18,37 9.159,38 8,39 4.466,40 1.2,41 9.994,42 3.829,43 6.918,44 6.719,45 6,46 19,47 4.322,48 7,49 5.186,50 16,51 11.211,52 11.211,53 11.211,54 0.294,55 8,56 4.069,57 0.171,58 6.843,59 1.405,60 3.83,62 2.431,63 8.315,64 0.906,65 8.302,66 3.03,67 16.989,68 0.243,69 7.409,70 1,71 1.432,72 1.432,73 0.724,74 -0.237,75 -0.237,76 2.291,77 4.507,78 4.507,79 16,80 138.595,81 2.398,82 4.727,83 4.214,84 5.675,85 -0.225,86 3.679,87 2.307,88 5.933,89 4.048,90 -0.672,91 -0.672,92 1,93 143.141,94 1.526,95 19,98 4.413,99 3.691,100 3.187,101 3.187,102 4.305,103 4.305,104 5.951,105 1.14,106 5.249,107 15,108 0.076,109 0.19,110 5.846,111 3.249,112 3.249,113 3.249,114 6.561,115 14,116 1,117 15.372,118 7.524,119 1.432,120 3.505,121 2,122 8.676,123 3.585,124 1,125 1,126 1.109,127 17.898,128 43.336,129 4.123,130 2.737,132 0.044,133 2.758,134 0.224,135 3.746,136 0.969,137 0.158,138 7,139 2.104,140 0.667,141 2.198,144 1,145 7,146 0.715,147 1.882,148 9.869,149 36.834,150 2,151 -0.117,152 4.416,153 5.673,154 145,155 5.121,156 9.325,157 0.431,158 85.286,159 9,160 0.581,161 3.398,162 5.886,163 1,164 0.058,165 2.03,166 5.99,167 6.243,168 6.243,169 1,170 2,172 189.813,173 3.247,174 10.03,175 2.4,176 2.4,177 95.013,178 0.117,179 42.806,180 0.308,181 8.402,182 6.507,183 3.785,184 12.727,185 4.718,186 4.718,187 1,188 3.007,189 3.524,190 1.181,191 12.808,192 12.808,193 12.808,194 12.808,195 12.808,196 38.697,197 1.495,198 4.932,199 3.905,200 132.388,201 11.14,202 10.101,203 15.722,204 12.322,205 12.532,206 15.903,207 15.903,208 15.903,209 15.903,210 15.903,211 101.51,212 18.027,213 13.426,214 14.588,215 6.815,216 4.121,217 4,218 0.133,219 3.058,220 1.133,221 7.423,222 1.431,223 1,224 160.137,225 2.022,226 1,227 3.472,228 0.062,229 38.438,230 3.439,231 2.392,232 0.176,233 29.205,234 13.123,235 15.563,236 0.23,237 5.303,238 1.497,239 1.497,240 1.845,241 1.845,242 133.899,243 3.98,244 19.785,247 3.352,248 2.083,249 2.083,250 38.564,251 10.021,252 4.844,253 126,255 21.641,256 3.296,257 3.296,258 26,259 3.97,260 0.027,261 -0.125,262 4.932,263 2.463,264 1.048,265 4.23,266 11.465,267 0.906,268 1.166,269 1.003,271 0.84,272 34,273 4.452,275 1.11,276 37,277 3.638,278 4.317,279 0.288,280 7.274,281 0.013,282 27.247,283 0.037,284 1.532,285 1.532,286 3.053,287 3.053,288 2,289 6.529,290 3.644,291 30.878,292 0.969,293 1.091,294 3.885,295 1.248,296 1.248,297 13.232,298 9.46,299 3.366,300 0.218,301 12.473,302 0.325,303 10.63,304 25.373,305 -0.062,306 3.403,307 -0.033,308 -0.033,309 1.206,310 8.858,311 4.524,312 4.524,313 4.524,314 1.659,315 17.938,316 1.953,317 1.652,319 95.5,320 0.344,321 0.684,322 3.659,323 16.418,324 136.363,325 6.127,326 13.612,327 2.079,328 1,329 1.017,330 2.795,331 -0.314,333 1,334 4.209,335 2.044,336 7.662,337 5.7,338 14.278,339 9.293,340 0.936,341 -0.91,342 6.777,343 6.777,344 1,345 4.18,346 4.18,348 0.974,349 0.877,350 33.989,351 4.28,352 7.965,353 0.808,354 9,355 7.387}
{0 CHEMBL272615,1 6,2 4.796,3 6.715,4 23,5 4.663,6 19,7 7.551,8 7.15,9 7.784,10 4,11 0.104,12 8.845,13 7.964,14 5.795,15 7.059,16 7.668,17 4.172,18 4.605,19 12.183,20 2.401,21 23010,22 12.701,23 11.274,24 3.612,25 5.135,26 3.939,27 4.382,28 4.9,29 60.884,30 4.905,31 5.174,32 5.907,33 10.789,34 4.977,35 10.378,36 23,37 9.468,38 13,39 4.949,40 1.286,41 12.227,42 4.094,43 8.684,44 6.34,45 7,46 24,47 4.644,48 10,49 4.734,50 19,51 13.06,52 13.06,53 13.06,54 0.279,55 10,56 4.12,57 0.19,58 6.843,59 1.618,60 3.972,62 2.618,63 10.301,64 1.43,65 8.575,66 3.209,67 19.879,68 0.224,69 7.665,70 1,71 1.618,72 1.618,73 1.207,74 0.173,75 0.173,76 2.534,77 4.707,78 4.707,79 21,80 160.159,81 2.398,82 4.727,83 4.07,84 6.673,85 0.176,86 3.156,87 2.636,88 6.375,89 4.413,90 0.233,91 0.233,92 1,93 143.141,94 1.62,95 23,98 4.847,99 3.93,100 4.302,101 4.302,102 5.061,103 5.061,104 5.536,105 1.154,106 5.463,107 19,108 0.071,109 0.781,110 6.884,111 3.463,112 3.463,113 3.463,114 6.779,115 18,116 1,117 14.473,118 7.841,119 1.406,120 3.509,121 2,122 8.749,123 3.858,124 1.262,125 1.262,126 1.268,127 21.031,128 49.838,129 4.194,130 2.821,132 0.089,133 2.862,134 0.1,135 3.899,136 1.162,137 0.148,138 8,139 2.104,140 0.5,141 2.463,144 1.498,145 7,146 0.704,147 1.94,148 11.376,149 43.707,150 2,152 4.875,153 5.872,154 177,155 5.287,156 10.445,157 0.435,158 104.239,159 12,160 0.643,161 3.524,162 6.504,163 1.26,164 0.05,165 2.088,166 7.028,167 6.514,168 6.514,169 1,170 2.261,171 0.532,172 239.309,173 3.6,174 10.358,175 2.538,176 2.538,177 106.628,178 0.11,179 42.806,180 0.567,181 8.668,182 6.707,183 3.987,184 14.205,185 4.922,186 4.922,187 1,188 4.287,189 3.72,190 1.197,191 14.757,192 14.757,193 14.757,194 14.757,195 14.757,196 45.559,197 1.618,198 5.309,199 4.034,200 153.952,201 11.588,202 10.483,203 16.389,204 12.812,205 13.135,206 18.135,207 18.135,208 18.135,209 18.135,210 18.135,211 123.074,212 18.816,213 13.979,214 15.193,215 7.024,216 4.179,217 4,218 0.211,219 3.095,220 1.211,221 8.63,222 1.673,223 1,224 166.851,225 2.056,226 1,227 3.664,228 0.087,229 45.423,230 3.651,231 2.486,232 0.189,233 30.888,234 10.207,235 19.081,236 0.269,237 5.468,238 1.497,239 1.497,240 1.796,241 1.796,242 152.852,243 4.063,244 20.483,247 3.566,248 2.122,249 2.122,250 45.534,251 10.371,252 5.004,253 148,255 22.424,256 3.434,257 3.434,258 30,259 4.111,260 0.025,261 -0.133,262 5.211,263 2.675,264 1.057,265 4.408,266 12.975,267 0.966,268 1.469,269 1.008,271 0.995,272 45,273 4.704,275 1.102,276 44,277 3.807,278 4.489,279 0.346,280 7.518,281 0.011,282 28.3,283 -0.049,284 1.676,285 1.676,286 3.668,287 3.668,288 2,289 6.792,290 3.647,291 30.878,292 0.938,293 1.091,294 4.065,295 1.532,296 1.532,297 13.522,298 10.264,299 3.615,300 0.284,301 12.875,302 0.307,303 11.086,304 26.334,305 0.044,306 3.561,307 0.49,308 0.49,309 1.961,310 9.209,311 4.841,312 4.841,313 4.841,314 2.07,315 18.555,316 2.189,317 1.722,319 95.5,320 0.303,321 0.614,322 3.877,323 18.565,324 134.797,325 6.313,326 15.384,327 2.17,328 2,329 1.369,330 2.916,331 0.208,333 1,334 4.359,335 2.145,336 8.015,337 5.905,338 14.746,339 9.182,340 1.006,341 -0.427,342 7.433,343 7.433,344 1,345 4.39,346 4.39,348 1.353,349 0.852,350 36.002,351 4.444,352 8.25,353 0.848,354 13,355 7.585}
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{0 CHEMBL469368,1 4,2 4.762,3 6.351,4 23,5 4.644,6 23,7 6.954,8 6.75,9 7.252,10 4,11 0.097,12 8.815,13 7.483,14 5.636,15 7.29,16 7.635,17 4.077,18 4.585,19 12.18,20 1.255,21 22506,22 12.71,23 11.29,24 3.992,25 5.104,26 1.422,27 4.419,28 5.122,29 98.798,30 4.771,31 6.158,32 6.645,33 11.827,34 4.812,35 10.405,36 23,37 9.516,38 14,39 4.812,40 1.636,41 14.277,42 4.205,43 9.697,44 1.69,45 3,46 25,47 4.7,48 6,49 1.51,50 25,51 14.352,52 14.352,53 14.352,54 0.281,55 6,56 4.015,57 0.189,58 6.293,59 1.651,60 4.201,62 2.704,63 11.98,64 2,65 8.634,66 3.287,67 23.345,68 0.207,69 7.747,70 1,71 1.753,72 1.753,73 1.838,74 0.892,75 0.892,76 2.578,77 3.598,78 3.598,79 23,80 203.672,81 2.398,82 4.443,83 4.298,84 8.48,85 0.83,86 1.338,87 3.247,88 6.101,89 4.469,90 2.078,91 2.078,93 103.238,94 1.742,95 26,98 4.66,99 4.175,100 4.501,101 4.501,102 4.745,103 4.745,104 1.599,105 1.128,106 5.56,107 23,108 0.075,109 1.82,110 13.672,111 3.56,112 3.56,113 3.56,114 6.87,115 22,117 35.376,118 7.395,119 1.503,120 3.716,123 3.858,124 1.289,125 1.289,126 1.459,127 22.311,128 53.67,129 2.884,130 2.963,131 1,132 0.054,133 2.982,134 0.06,135 4.072,136 1.594,137 0.071,138 4,139 13.13,140 1,141 2.488,143 6.083,144 1.465,145 1,146 0.705,147 1.949,148 13.873,149 50.923,150 4,151 0.314,152 5.938,153 5.989,154 199,155 5.562,156 12.88,157 0.41,158 149.142,159 12,160 0.809,161 3.516,162 16.343,163 1.246,164 0.03,165 2.074,166 17.15,167 6.554,168 6.554,170 2.258,171 1.462,172 291.011,173 3.681,174 10.412,175 2.56,176 2.56,177 131.912,178 0.118,179 6.922,180 0.684,181 8.742,182 5.598,183 4.163,184 16.678,185 4.845,186 4.845,188 3.769,189 4.254,190 1.332,191 17.205,192 17.205,193 17.205,194 17.205,195 17.205,196 52.989,197 1.619,198 5.331,199 4.194,200 223.303,201 11.733,202 10.601,203 16.655,204 12.982,205 13.462,206 21.747,207 21.747,208 21.747,209 21.747,210 21.747,211 172.395,212 19.148,213 14.182,214 15.425,215 7.119,216 4.061,217 5,219 3.209,220 1,221 14.631,222 1.81,223 3,224 236.407,225 2.208,227 4.115,228 0.264,229 52.294,230 4.145,231 2.431,232 0.529,233 31.978,234 20.542,235 27.365,236 0.324,237 5.587,238 1.058,239 1.058,240 1.656,241 1.656,242 173.214,243 3.992,244 20.818,245 4,246 1,247 3.98,248 2.208,249 2.208,250 52.165,251 9.941,252 5.13,253 168,254 2,255 22.819,256 3.584,257 3.584,258 35,259 4.263,260 0.023,261 -0.172,262 5.331,263 2.822,264 1.262,265 4.549,266 15.508,267 1.316,268 2.356,269 1.171,271 1.601,272 52,273 4.039,275 1.106,276 49,277 3.912,278 4.595,279 0.575,280 7.598,281 0.011,282 28.882,283 -0.134,284 1.833,285 1.833,286 4.091,287 4.091,288 1,289 6.862,290 3.772,291 18.011,292 1.144,293 1.284,294 4.171,295 1.513,296 1.513,297 13.385,298 12.671,299 3.936,300 0.588,301 13.01,302 0.269,303 11.249,304 26.853,305 0.06,306 4.125,307 1,308 1,309 2.5,310 9.305,311 4.395,312 4.395,313 4.395,314 2.441,315 18.832,316 3.201,317 1.777,319 81.42,320 0.273,321 0.578,322 4.273,323 22.603,324 183.704,325 6.355,326 18.809,327 2.078,329 1.463,330 3.132,331 1.29,334 4.951,335 2.041,336 8.15,337 5.994,338 14.922,339 13.284,340 1.327,341 0.506,342 7.816,343 7.816,344 1,345 4.557,346 4.557,348 1.422,349 0.891,350 37.299,351 5.152,352 8.332,353 1.002,354 8,355 7.678}
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{0 CHEMBL481556,1 4,2 4.489,3 6.062,4 24,5 4.382,6 24,7 6.716,8 6.427,9 7.074,10 4,11 0.097,12 7.154,13 7.374,14 5.512,15 7.154,16 7.637,17 4.043,18 4.466,19 11.806,20 1.356,21 25406,22 12.364,23 10.955,24 1.937,25 4.984,26 1.439,27 4.248,28 5.309,30 4.554,31 2.928,32 5.577,33 8.625,34 4.7,35 10.108,36 20,37 9.257,38 12,39 4.644,40 1.519,41 10.715,42 4.043,43 8.625,44 1.691,45 4,46 25,47 4.7,48 7,49 1.516,50 23,51 9.175,52 9.175,53 9.175,54 0.291,55 8,56 3.918,57 0.176,59 1.532,60 3.948,62 2.549,63 10.715,64 1.961,65 8.412,66 3.21,67 22.652,68 0.21,69 7.562,71 1.571,72 1.571,73 1.937,74 1,75 1,76 2.497,77 3.58,78 3.58,79 24,80 157.917,83 4.493,84 4.462,85 0.935,86 1.379,87 3.155,88 6.047,89 4.325,90 2.136,91 2.136,93 144.42,94 1.619,95 27,98 4.395,99 3.896,100 4.13,101 4.13,102 4.378,103 4.378,104 1.602,105 1.059,106 4.926,107 22,108 0.083,109 1.54,110 11.044,111 2.926,112 2.926,113 2.926,114 6.72,115 21,117 20.116,118 6.915,119 1.171,120 3.685,123 3.807,124 1.335,125 1.335,126 1.395,127 15.587,128 49.79,129 6.04,130 2.825,132 0.088,133 2.82,134 0.104,135 3.915,136 1.314,137 0.041,138 8,139 1.899,140 1,141 2.403,143 5.901,144 1.334,145 6,146 0.692,147 2.045,148 14.252,149 47.129,150 4,151 0.477,152 5.984,153 5.872,154 177,155 5.203,156 12.517,157 0.278,158 131.381,159 11,160 0.307,161 3.381,162 9.571,163 1.314,164 0.032,165 2.128,166 10.053,167 6.498,168 6.498,170 2.32,171 1.051,172 255.286,173 3.552,174 10.157,175 2.428,176 2.428,177 118.037,178 0.125,180 0.644,181 8.549,182 5.58,183 3.985,184 14.687,185 4.276,186 4.276,188 4.295,189 3.887,190 1.334,191 16.326,192 16.326,193 16.326,194 16.326,195 16.326,196 48.878,197 1.454,198 5.564,199 4.141,200 277.193,201 10.58,202 9.733,203 14.798,204 11.741,205 11.94,206 20.637,207 20.637,208 20.637,209 20.637,210 20.637,211 157.917,212 16.905,213 12.692,214 13.795,215 6.98,216 4.006,217 3,219 3.212,220 1,221 11.174,222 1.696,223 2,224 224.629,225 2.151,227 3.828,228 0.179,229 48.477,230 3.872,231 2.332,232 0.194,233 27.419,234 15.043,235 25.351,236 0.18,237 5.493,238 1.058,239 1.058,240 1.524,241 1.524,242 137.136,243 3.967,244 19.354,245 2,247 3.786,248 2.236,249 2.236,250 48.465,251 9.649,252 5.043,253 154,254 2,255 21.136,256 3.526,257 3.526,258 33,259 4.205,260 0.019,261 -0.128,262 5.524,263 2.733,264 1.071,265 4.435,266 14.687,267 1.085,268 2.5,269 1.043,271 1.28,272 44,273 1.885,275 1.122,276 44,277 3.807,278 4.489,279 0.382,280 7.332,281 0.006,282 26.509,283 -0.141,284 1.776,285 1.776,286 3.164,287 3.164,288 2,289 6.561,290 3.804,291 36.022,292 0.777,293 1.279,294 3.888,295 1.414,296 1.414,297 12.913,298 9.41,299 3.828,300 0.326,301 12.325,302 0.252,303 10.37,304 24.714,305 -0.011,306 4.12,307 1,308 1,309 2.5,310 8.447,311 3.915,312 3.915,313 3.915,314 2.297,315 17.579,316 2.739,317 1.774,318 12.912,319 105.82,320 0.258,321 0.593,322 3.922,323 20.788,324 167.326,325 6.232,326 17.606,327 2.054,329 1.308,330 2.89,331 1.478,334 4.791,335 2.059,336 7.298,337 5.82,338 14.06,339 10.728,340 1.143,341 0.071,342 6.169,343 6.169,344 1,345 3.916,346 3.916,348 1.259,349 0.853,350 31.8,351 4.769,352 7.803,353 0.823,354 11,355 4.699}
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