@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL5217 @attribute molecule_id {CHEMBL1082596,CHEMBL1083795,CHEMBL1085392,CHEMBL110458,CHEMBL1163255,CHEMBL1163562,CHEMBL1172470,CHEMBL1766350,CHEMBL1766470,CHEMBL1766473,CHEMBL1766474,CHEMBL1766482,CHEMBL1766489,CHEMBL1911831,CHEMBL1922579,CHEMBL205982,CHEMBL408500,CHEMBL469844} @attribute CATS2D_09_DL numeric @attribute Eta_B_A numeric @attribute GATS8p numeric @attribute MATS4e numeric @attribute MATS4s numeric @attribute PW3 numeric @attribute MATS1i numeric @attribute CATS2D_03_LL numeric @attribute MATS8p numeric @attribute GATS4m numeric @attribute BIC2 numeric @attribute CATS2D_05_DD numeric @attribute CIC2 numeric @attribute CIC3 numeric @attribute JGI8 numeric @attribute MATS3e numeric @attribute MATS3s numeric @attribute nOHp numeric @attribute SIC2 numeric @attribute MATS3m numeric @attribute SpMAD_AEA.dm. numeric @attribute SpMin1_Bh.v. numeric @attribute CATS2D_04_LL numeric @attribute GATS8v numeric @attribute MATS4v numeric @attribute MATS8v numeric @attribute CATS2D_06_AL numeric @attribute SpMin1_Bh.m. numeric @attribute BIC3 numeric @attribute SIC3 numeric @attribute PW2 numeric @attribute SpMAD_AEA.ed. numeric @attribute CATS2D_03_DD numeric @attribute CATS2D_04_DD numeric @attribute GATS4v numeric @attribute GATS6s numeric @attribute GATS7s numeric @attribute MATS4i numeric @attribute nOHs numeric @attribute nROH numeric @attribute NsOH numeric @attribute O.056 numeric @attribute P_VSA_MR_3 numeric @attribute SsOH numeric @attribute SsssCH numeric @attribute MATS8m numeric @attribute SpDiam_AEA.ed. numeric @attribute GNar numeric @attribute IC2 numeric @attribute JGI6 numeric @attribute MCD numeric @attribute nCp numeric @attribute X0A numeric @attribute SpMin2_Bh.p. numeric @attribute SpMAD_EA.ed. numeric @attribute X2A numeric @attribute SpMin2_Bh.v. numeric @attribute GATS8m numeric @attribute CATS2D_05_DL numeric @attribute GATS7e numeric @attribute JGI5 numeric @attribute LOC numeric @attribute MATS8i numeric @attribute SpMin2_Bh.e. numeric @attribute GATS8e numeric @attribute GATS8s numeric @attribute GATS1i numeric @attribute JGI1 numeric @attribute Eta_sh_p numeric @attribute HNar numeric @attribute MATS6p numeric @attribute NRS numeric @attribute SpMax3_Bh.i. numeric @attribute AAC numeric @attribute AECC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute AMR numeric @attribute AMW numeric @attribute ARR numeric @attribute ATS1e numeric @attribute ATS1i numeric @attribute ATS1m numeric @attribute ATS1p numeric @attribute ATS1s numeric @attribute ATS1v numeric @attribute ATS2e numeric @attribute ATS2i numeric @attribute ATS2m numeric @attribute ATS2p numeric @attribute ATS2s numeric @attribute ATS2v numeric @attribute ATS3e numeric @attribute ATS3i numeric @attribute ATS3m numeric @attribute ATS3p numeric @attribute ATS3s numeric @attribute ATS3v numeric @attribute ATS4e numeric @attribute ATS4i numeric @attribute ATS4m numeric @attribute ATS4p numeric @attribute ATS4s numeric @attribute ATS4v numeric @attribute ATS5e numeric @attribute ATS5i numeric @attribute ATS5m numeric @attribute ATS5p numeric @attribute ATS5s numeric @attribute ATS5v numeric @attribute ATS6e numeric @attribute ATS6i numeric @attribute ATS6m numeric @attribute ATS6p numeric @attribute ATS6s numeric @attribute ATS6v numeric @attribute ATS7e numeric @attribute ATS7i numeric @attribute ATS7m numeric @attribute ATS7p numeric @attribute ATS7s numeric @attribute ATS7v numeric @attribute ATS8e numeric @attribute ATS8i numeric @attribute ATS8m numeric @attribute ATS8p numeric @attribute ATS8s numeric @attribute ATS8v numeric @attribute ATSC1e numeric @attribute ATSC1i numeric @attribute ATSC1m numeric @attribute ATSC1p numeric @attribute ATSC1s numeric @attribute ATSC1v numeric @attribute ATSC2e numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2p numeric @attribute ATSC2s numeric @attribute ATSC2v numeric @attribute ATSC3e numeric @attribute ATSC3i numeric @attribute ATSC3m numeric @attribute ATSC3p numeric @attribute ATSC3s numeric @attribute ATSC3v numeric @attribute ATSC4e numeric @attribute ATSC4i numeric @attribute ATSC4m numeric @attribute ATSC4p numeric @attribute ATSC4s numeric @attribute ATSC4v numeric @attribute ATSC5e numeric @attribute ATSC5i numeric @attribute ATSC5m numeric @attribute ATSC5p numeric @attribute ATSC5s numeric @attribute ATSC5v numeric @attribute ATSC6e numeric @attribute ATSC6i numeric @attribute ATSC6m numeric @attribute ATSC6p numeric @attribute ATSC6s numeric @attribute ATSC6v numeric @attribute ATSC7e numeric @attribute ATSC7i numeric @attribute ATSC7m numeric @attribute ATSC7p numeric @attribute ATSC7s numeric @attribute ATSC7v numeric @attribute ATSC8e numeric @attribute ATSC8i numeric @attribute ATSC8m numeric @attribute ATSC8p numeric @attribute ATSC8s numeric @attribute ATSC8v numeric @attribute BAC numeric @attribute BBI numeric @attribute BIC0 numeric @attribute BIC1 numeric @attribute BIC4 numeric @attribute BIC5 numeric @attribute BID numeric @attribute BLI numeric @attribute BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute C. numeric @attribute C.001 numeric @attribute C.002 numeric @attribute C.003 numeric @attribute C.004 numeric @attribute C.005 numeric @attribute C.006 numeric @attribute C.008 numeric @attribute C.015 numeric @attribute C.016 numeric @attribute C.017 numeric @attribute C.024 numeric @attribute C.025 numeric @attribute C.026 numeric @attribute C.028 numeric @attribute C.033 numeric @attribute C.040 numeric @attribute C.041 numeric @attribute CATS2D_01_AA numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_02_AA numeric @attribute CATS2D_02_AL numeric @attribute CATS2D_02_DA numeric @attribute CATS2D_02_DD numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_04_AA numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_DA numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_AL numeric @attribute CATS2D_05_DA numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_06_AA numeric @attribute CATS2D_06_DA numeric @attribute CATS2D_06_DD numeric @attribute CATS2D_06_DL numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_07_AA numeric @attribute CATS2D_07_AL numeric @attribute CATS2D_07_DA numeric @attribute CATS2D_07_DD numeric @attribute CATS2D_07_DL numeric @attribute CATS2D_07_LL numeric @attribute CATS2D_08_AL numeric @attribute CATS2D_08_DA numeric @attribute CATS2D_08_DD numeric @attribute CATS2D_08_DL numeric @attribute CATS2D_08_LL numeric @attribute CATS2D_09_AA numeric @attribute CATS2D_09_AL numeric @attribute CATS2D_09_DA numeric @attribute CATS2D_09_DD numeric @attribute CATS2D_09_LL numeric @attribute CENT numeric @attribute Chi0_AEA.bo. numeric @attribute Chi0_AEA.dm. numeric @attribute Chi0_AEA.ed. numeric @attribute Chi0_AEA.ri. numeric @attribute Chi0_EA numeric @attribute Chi0_EA.bo. numeric @attribute Chi0_EA.dm. numeric @attribute Chi0_EA.ed. numeric @attribute Chi0_EA.ri. numeric @attribute Chi1_AEA.bo. numeric @attribute Chi1_AEA.dm. numeric @attribute Chi1_AEA.ed. numeric @attribute Chi1_AEA.ri. numeric @attribute Chi1_EA numeric @attribute Chi1_EA.bo. numeric @attribute Chi1_EA.dm. numeric @attribute Chi1_EA.ed. numeric @attribute Chi1_EA.ri. numeric @attribute CIC0 numeric @attribute CIC1 numeric @attribute CIC4 numeric @attribute CIC5 numeric @attribute CID numeric @attribute CMC.50 numeric @attribute CMC.80 numeric @attribute cRo5 numeric @attribute CSI numeric @attribute DBI numeric @attribute D.Dtr05 numeric @attribute D.Dtr06 numeric @attribute D.Dtr08 numeric @attribute D.Dtr10 numeric @attribute DECC numeric @attribute DELS numeric @attribute Depressant.80 numeric @attribute DLS_01 numeric @attribute DLS_02 numeric @attribute DLS_03 numeric @attribute DLS_04 numeric @attribute DLS_06 numeric @attribute DLS_07 numeric @attribute DLS_cons numeric @attribute Dz numeric @attribute ECC numeric @attribute Eig01_AEA.bo. numeric @attribute Eig01_AEA.dm. numeric @attribute Eig01_AEA.ed. numeric @attribute Eig01_AEA.ri. numeric @attribute Eig01_EA numeric @attribute Eig01_EA.bo. numeric @attribute Eig01_EA.dm. numeric @attribute Eig01_EA.ed. numeric @attribute Eig01_EA.ri. numeric @attribute Eig02_AEA.bo. numeric @attribute Eig02_AEA.dm. numeric @attribute Eig02_AEA.ed. numeric @attribute Eig02_AEA.ri. numeric @attribute Eig02_EA numeric @attribute Eig02_EA.bo. numeric @attribute Eig02_EA.dm. numeric @attribute Eig02_EA.ed. numeric @attribute Eig02_EA.ri. numeric @attribute Eig03_AEA.bo. numeric @attribute Eig03_AEA.dm. numeric @attribute Eig03_AEA.ed. numeric @attribute Eig03_AEA.ri. numeric @attribute Eig03_EA numeric @attribute Eig03_EA.bo. numeric @attribute Eig03_EA.dm. numeric @attribute Eig03_EA.ed. numeric @attribute Eig03_EA.ri. numeric @attribute Eig04_AEA.bo. numeric @attribute Eig04_AEA.dm. numeric @attribute Eig04_AEA.ed. numeric @attribute Eig04_AEA.ri. numeric @attribute Eig04_EA numeric @attribute Eig04_EA.bo. numeric @attribute Eig04_EA.dm. numeric @attribute Eig04_EA.ed. numeric @attribute Eig04_EA.ri. numeric @attribute Eig05_AEA.bo. numeric @attribute Eig05_AEA.dm. numeric @attribute Eig05_AEA.ed. numeric @attribute Eig05_AEA.ri. numeric @attribute Eig05_EA numeric @attribute Eig05_EA.bo. numeric @attribute Eig05_EA.dm. numeric @attribute Eig05_EA.ed. numeric @attribute Eig05_EA.ri. numeric @attribute Eig06_AEA.bo. numeric @attribute Eig06_AEA.dm. numeric @attribute Eig06_AEA.ed. numeric @attribute Eig06_AEA.ri. numeric @attribute Eig06_EA numeric @attribute Eig06_EA.bo. numeric @attribute Eig06_EA.dm. numeric @attribute Eig06_EA.ed. numeric @attribute Eig06_EA.ri. numeric @attribute Eig07_AEA.bo. numeric @attribute Eig07_AEA.dm. numeric @attribute Eig07_AEA.ed. numeric @attribute Eig07_AEA.ri. numeric @attribute Eig07_EA numeric @attribute Eig07_EA.bo. numeric @attribute Eig07_EA.dm. numeric @attribute Eig07_EA.ed. numeric @attribute Eig07_EA.ri. numeric @attribute Eig08_AEA.bo. numeric @attribute Eig08_AEA.dm. numeric @attribute Eig08_AEA.ed. numeric @attribute Eig08_AEA.ri. numeric @attribute Eig08_EA numeric @attribute Eig08_EA.bo. numeric @attribute Eig08_EA.dm. numeric @attribute Eig08_EA.ed. numeric @attribute Eig08_EA.ri. numeric @attribute Eig09_AEA.bo. numeric @attribute Eig09_AEA.dm. numeric @attribute Eig09_AEA.ed. numeric @attribute Eig09_AEA.ri. numeric @attribute Eig09_EA numeric @attribute Eig09_EA.bo. numeric @attribute Eig09_EA.ed. numeric @attribute Eig09_EA.ri. numeric @attribute Eig10_AEA.bo. numeric @attribute Eig10_AEA.dm. numeric @attribute Eig10_AEA.ed. numeric @attribute Eig10_AEA.ri. numeric @attribute Eig10_EA numeric @attribute Eig10_EA.bo. numeric @attribute Eig10_EA.ed. numeric @attribute Eig10_EA.ri. numeric @attribute Eig11_AEA.bo. numeric @attribute Eig11_AEA.dm. numeric @attribute Eig11_AEA.ed. numeric @attribute Eig11_AEA.ri. numeric @attribute Eig11_EA numeric @attribute Eig11_EA.bo. numeric @attribute Eig11_EA.dm. numeric @attribute Eig11_EA.ed. numeric @attribute Eig11_EA.ri. numeric @attribute Eig12_AEA.bo. numeric @attribute Eig12_AEA.dm. numeric @attribute Eig12_AEA.ed. numeric @attribute Eig12_AEA.ri. numeric @attribute Eig12_EA numeric @attribute Eig12_EA.bo. numeric @attribute Eig12_EA.ed. numeric @attribute Eig12_EA.ri. numeric @attribute Eig13_AEA.bo. numeric @attribute Eig13_AEA.dm. numeric @attribute Eig13_AEA.ed. numeric @attribute Eig13_AEA.ri. numeric @attribute Eig13_EA numeric @attribute Eig13_EA.bo. numeric @attribute Eig13_EA.ed. numeric @attribute Eig13_EA.ri. numeric @attribute Eig14_AEA.bo. numeric @attribute Eig14_AEA.dm. numeric @attribute Eig14_AEA.ed. numeric @attribute Eig14_AEA.ri. numeric @attribute Eig14_EA numeric @attribute Eig14_EA.bo. numeric @attribute Eig14_EA.ed. numeric @attribute Eig14_EA.ri. numeric @attribute Eig15_AEA.bo. numeric @attribute Eig15_AEA.dm. numeric @attribute Eig15_AEA.ed. numeric @attribute Eig15_AEA.ri. numeric @attribute Eig15_EA numeric @attribute Eig15_EA.bo. numeric @attribute Eig15_EA.dm. numeric @attribute Eig15_EA.ed. numeric @attribute Eig15_EA.ri. numeric @attribute Eta_alpha numeric @attribute Eta_alpha_A numeric @attribute Eta_B numeric @attribute Eta_beta numeric @attribute Eta_beta_A numeric @attribute Eta_betaP numeric @attribute Eta_betaP_A numeric @attribute Eta_betaS numeric @attribute Eta_betaS_A numeric @attribute Eta_C numeric @attribute Eta_C_A numeric @attribute Eta_epsi numeric @attribute Eta_epsi_A numeric @attribute Eta_F numeric @attribute Eta_F_A numeric @attribute Eta_FL numeric @attribute Eta_FL_A numeric @attribute Eta_L numeric @attribute Eta_L_A numeric @attribute Eta_sh_x numeric @attribute Eta_sh_y numeric @attribute GATS1e numeric @attribute GATS1m numeric @attribute GATS1p numeric @attribute GATS1s numeric @attribute GATS1v numeric @attribute GATS2e numeric @attribute GATS2i numeric @attribute GATS2m numeric @attribute GATS2p numeric @attribute GATS2s numeric @attribute GATS2v numeric @attribute GATS3e numeric @attribute pXC50 numeric @data {1 3,2 0.023,3 0.961,4 0.108,5 0.118,6 0.332,7 0.072,8 6,9 -0.021,10 1.047,11 0.653,12 3,13 2.029,14 1.451,15 0.011,16 0.21,17 0.199,19 0.662,20 0.076,21 1.463,22 2.021,23 5,24 0.982,25 -0.038,26 -0.017,27 3,28 2.066,29 0.749,30 0.758,31 0.565,32 1.536,33 6,34 6,35 0.975,36 0.754,37 0.634,38 0.045,39 5,40 5,41 5,42 5,43 213.417,44 49.181,45 -8.439,46 0.021,47 6.846,48 1.936,49 3.971,50 0.015,51 0.393,52 1,53 0.733,54 1.982,55 3.913,56 0.299,57 2.01,58 0.957,60 0.711,61 0.018,62 2.193,63 0.055,64 1.818,65 0.694,66 0.574,67 1.462,68 0.155,69 0.17,70 1.787,71 0.035,72 2,73 3.848,74 1.524,75 14.857,76 1.338,77 1.791,78 106.374,79 6.259,80 0.172,81 4.23,82 4.368,83 3.594,84 3.603,85 5.253,86 3.571,87 4.821,88 5.021,89 3.923,90 4.022,91 5.74,92 3.949,93 5.208,94 5.464,95 4.066,96 4.166,97 6.338,98 4.061,99 5.264,100 5.535,101 3.958,102 4.127,103 6.408,104 4.005,105 5.141,106 5.427,107 3.734,108 4.023,109 6.154,110 3.875,111 4.992,112 5.288,113 3.684,114 3.915,115 5.9,116 3.78,117 4.877,118 5.162,119 3.701,120 3.815,121 5.887,122 3.702,123 4.77,124 5.056,125 3.561,126 3.724,127 5.733,128 3.602,129 0.17,130 0.857,131 16.55,132 5.966,133 28.998,134 8.565,135 0.254,136 1.315,137 29.584,138 9.366,139 46.045,140 14.456,141 1.06,142 1.496,143 44.21,144 11.552,145 166.235,146 18.709,147 1.357,148 1.442,149 47.223,150 11.144,151 192.597,152 18.458,153 0.985,154 1.299,155 40.927,156 10.077,157 136.74,158 16.818,159 0.619,160 1.197,161 34.791,162 8.642,163 79.131,164 14.805,165 0.705,166 1.103,167 31.513,168 7.412,169 76.168,170 12.949,171 0.615,172 1.001,173 28.235,174 6.78,175 61.747,176 11.76,177 46,178 38,179 0.251,180 0.474,181 0.829,182 0.872,183 3.373,184 1.084,185 -2.01,186 -2.06,187 -2.05,188 29.7,189 1,190 8,194 2,195 6,202 1,203 1,206 2,207 8,208 1,209 1,213 7,214 2,215 1,218 3,219 2,222 3,224 4,226 2,228 1,229 3,231 3,232 6,234 1,235 2,236 3,237 5,239 1,240 1,242 3,243 2,246 1426,247 18.648,248 18.648,249 18.648,250 18.648,251 18.648,252 18.054,253 16.125,254 11.422,255 18.941,256 14.195,257 14.195,258 14.195,259 14.195,260 14.195,261 13.263,262 19.479,263 5.398,264 14.782,265 4.476,266 3.12,267 0.961,268 0.699,269 4.036,271 1,272 1,273 845,274 3.873,275 91.897,276 109.12,279 2.52,280 43.868,282 0.75,283 0.5,284 0.67,285 0.9,286 0.5,288 0.62,289 63,290 416,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.694,304 2.74,305 3.253,307 7.927,308 2.611,309 3.395,310 2.663,311 5.791,312 3.313,313 2.373,314 2.468,316 7.696,317 2.22,318 3.303,319 2.659,320 5.64,321 3.233,322 2.303,323 2.316,325 7.292,326 2.128,327 3.219,328 2.277,329 4.9,330 2.992,331 2.027,332 2.303,334 5.698,335 1.961,336 2.897,337 1.894,338 3.908,339 2.866,340 1.876,341 1.899,343 3.774,344 1.851,345 2.622,346 1.618,347 3.882,348 2.59,349 1.595,350 1.624,352 3.162,353 1.586,354 2.291,355 1.433,356 3.618,357 2.195,358 1.204,359 1.26,361 2.557,362 1.193,363 2.157,364 1.296,365 3.607,366 1.92,367 0.998,368 1.098,369 2.209,370 0.915,371 2.008,372 1.186,373 3.308,374 1.715,375 0.744,376 0.947,377 1.732,378 0.72,379 1.686,380 0.99,381 3.186,382 1.601,383 0.618,384 0.661,386 1.464,387 0.607,388 1.618,389 0.8,390 3.043,391 1.477,392 0.618,393 0.618,394 1.177,395 0.525,396 1.349,397 0.618,398 2.694,399 1.196,400 0.308,401 0.319,402 0.705,403 0.269,404 1.136,405 0.342,406 2.294,407 1.075,408 0.096,409 0.099,410 0.173,411 0.094,412 0.876,413 0.099,414 2.141,415 0.7,416 -0.168,417 -0.173,419 -0.374,420 -0.145,421 12.767,422 0.456,423 0.634,424 21,425 0.75,426 4,427 0.143,428 17,429 0.607,430 33.938,431 1.212,432 35.833,433 0.56,434 15.797,435 0.564,436 3.447,437 0.123,438 10.005,439 0.357,441 0.305,442 0.993,443 1.042,444 1.373,445 1.057,446 1.243,447 0.876,448 1.564,449 1.056,450 1.466,451 0.859,452 1.314,453 0.816,454 4} {0 CHEMBL1083795,1 6,2 0.023,3 0.977,4 0.145,5 0.142,6 0.331,7 0.07,8 6,9 -0.006,10 1.045,11 0.598,12 3,13 2.325,14 1.653,15 0.011,16 0.249,17 0.217,19 0.598,20 0.106,21 1.45,22 2.036,23 5,24 0.972,25 -0.057,26 0.003,28 2.068,29 0.714,30 0.714,31 0.557,32 1.536,33 6,34 6,35 0.996,36 0.84,37 0.783,38 -0.009,39 5,40 5,41 5,42 5,43 213.417,44 48.513,45 -7.821,46 -0.007,47 6.85,48 1.849,49 3.457,50 0.017,51 0.273,52 1,53 0.752,54 1.963,55 3.771,56 0.306,57 1.991,58 0.937,59 3,60 0.796,61 0.019,62 2.741,63 -0.016,64 1.801,65 0.867,66 0.855,67 1.51,68 0.136,69 0.215,70 1.692,71 0.024,72 1,73 3.717,74 1.38,75 11.955,76 1.144,77 1.309,78 83.686,79 5.809,81 4.056,82 4.191,83 3.329,84 3.431,85 5.032,86 3.379,87 4.66,88 4.86,89 3.65,90 3.851,91 5.539,92 3.751,93 5.083,94 5.344,95 3.872,96 4.012,97 6.221,98 3.89,99 5.128,100 5.399,101 3.735,102 3.961,103 6.288,104 3.818,105 5.019,106 5.315,107 3.426,108 3.846,109 6.014,110 3.657,111 4.849,112 5.158,113 3.205,114 3.724,115 5.62,116 3.518,117 4.725,118 5.031,119 3.132,120 3.625,121 5.488,122 3.423,123 4.64,124 4.942,125 3.071,126 3.534,127 5.432,128 3.342,129 0.109,130 0.682,131 14.433,132 5.378,133 24.409,134 7.684,135 0.173,136 1.06,137 25.421,138 8.486,139 39.79,140 12.814,141 0.941,142 1.255,143 38.313,144 10.183,145 154.693,146 16.321,147 1.153,148 1.193,149 39.862,150 9.707,151 178.254,152 15.898,153 0.861,154 1.058,155 34.393,156 8.922,157 127.036,158 14.511,159 0.446,160 0.93,161 28.135,162 8.008,163 65.244,164 12.872,165 0.359,166 0.838,167 24.842,168 7.245,169 53.665,170 11.576,171 0.343,172 0.764,173 22.952,174 6.551,175 51.448,176 10.504,177 47,178 28,179 0.239,180 0.411,181 0.813,182 0.866,183 3.144,184 1.178,185 -2.17,186 -2.22,187 -2.19,188 29.1,189 1,190 8,194 1,195 6,207 8,212 1,213 7,216 1,220 1,224 4,228 5,229 3,234 6,235 2,239 6,240 1,246 720,247 14.477,248 14.477,249 14.477,250 14.477,251 14.477,252 14.477,253 9.575,254 9.025,255 14.671,256 10.728,257 10.728,258 10.728,259 10.728,260 10.728,261 10.728,262 11.714,263 4.237,264 11.151,265 4.401,266 3.404,267 1.082,268 0.777,269 3.783,271 1,272 1,273 517,274 3.606,276 86.015,279 1.785,280 38.393,282 0.75,283 0.67,284 0.67,285 0.7,286 0.83,287 1,288 0.8,289 49.5,290 263,291 4.254,292 3.504,293 6.87,294 4.205,295 3.254,296 3.254,297 0.4,298 11.169,299 3.083,300 3.38,301 2.678,302 5.89,303 3.319,304 2.38,305 2.38,307 7.746,308 2.226,309 3.303,310 2.663,311 5.791,312 3.233,313 2.303,314 2.303,316 7.292,317 2.128,318 2.92,319 1.947,320 4,321 2.917,322 1.92,323 1.92,325 3.842,326 1.915,327 2.697,328 1.785,329 3.869,330 2.688,331 1.697,332 1.697,334 3.4,335 1.68,336 2.369,337 1.509,338 3.618,339 2.346,340 1.369,341 1.369,343 2.756,344 1.335,345 1.985,346 1.296,347 3.618,348 1.946,349 0.985,350 0.985,352 2.011,353 0.943,354 1.618,355 1.183,356 3.272,357 1.568,358 0.618,359 0.618,361 1.464,362 0.583,363 1.618,364 0.979,365 2.879,366 1.477,367 0.618,368 0.618,369 1.25,370 0.525,371 1.289,372 0.678,373 2.449,374 1.22,375 0.289,376 0.289,377 0.553,378 0.265,379 1,380 0.282,381 2,382 0.899,388 0.651,389 -0.2,390 2,391 0.59,392 -0.349,393 -0.349,394 -0.644,395 -0.328,396 0.215,397 -0.663,398 1.749,399 0.185,400 -0.785,401 -0.785,402 -1.484,403 -0.761,404 -0.198,405 -0.731,406 1.382,407 -0.223,408 -1.198,409 -1.198,410 -2.382,411 -1.072,412 -0.262,413 -0.803,414 1.382,415 -0.4,416 -1.262,417 -1.262,419 -3.029,420 -1.128,421 10.067,422 0.458,423 0.498,424 12.75,425 0.58,428 12.75,429 0.58,430 27.982,431 1.272,432 29.533,433 0.537,434 8.564,435 0.389,436 1.749,437 0.08,438 8.753,439 0.398,441 0.298,442 1.072,443 1.163,444 1.424,445 1.1,446 1.322,447 0.858,448 1.601,449 1.135,450 1.547,451 0.864,452 1.409,453 0.779,454 4} {0 CHEMBL1085392,1 3,2 0.024,3 0.945,4 0.089,5 0.101,6 0.338,7 0.074,8 4,9 -0.025,10 1.059,11 0.692,12 3,13 1.748,14 1.17,15 0.012,16 0.197,17 0.187,19 0.702,20 0.071,21 1.476,22 2.021,23 3,24 0.975,25 -0.043,26 -0.024,27 3,28 2.052,29 0.789,30 0.8,31 0.57,32 1.558,33 6,34 6,35 0.974,36 0.786,37 0.673,38 0.046,39 5,40 5,41 5,42 5,43 213.417,44 49.044,45 -8.435,46 0.008,47 6.834,48 1.931,49 4.11,50 0.016,51 0.423,52 1,53 0.735,54 1.972,55 4.014,56 0.296,57 1.999,58 0.979,60 0.754,61 0.019,62 1.934,63 0.059,64 1.802,65 0.749,66 0.618,67 1.461,68 0.167,69 0.184,70 1.773,71 0.041,72 2,73 3.818,74 1.563,75 13.231,76 0.426,77 0.181,78 97.172,79 6.423,80 0.185,81 4.142,82 4.278,83 3.528,84 3.502,85 5.196,86 3.481,87 4.726,88 4.92,89 3.868,90 3.922,91 5.679,92 3.864,93 5.112,94 5.36,95 4.018,96 4.065,97 6.294,98 3.978,99 5.175,100 5.438,101 3.904,102 4.022,103 6.367,104 3.916,105 5.039,106 5.319,107 3.667,108 3.905,109 6.101,110 3.773,111 4.872,112 5.162,113 3.613,114 3.783,115 5.83,116 3.667,117 4.741,118 5.018,119 3.631,120 3.668,121 5.816,122 3.58,123 4.618,124 4.895,125 3.481,126 3.561,127 5.651,128 3.466,129 0.191,130 0.778,131 14.901,132 5.283,133 31.502,134 7.572,135 0.293,136 1.188,137 26.726,138 8.259,139 50.289,140 12.803,141 1.088,142 1.341,143 40.573,144 10.19,145 169.351,146 16.652,147 1.393,148 1.283,149 43.814,150 9.781,151 196.885,152 16.421,153 1.024,154 1.144,155 37.617,156 8.715,157 140.728,158 14.788,159 0.648,160 1.044,161 31.373,162 7.281,163 80.409,164 12.763,165 0.71,166 0.951,167 27.917,168 6.053,169 74.334,170 10.883,171 0.615,172 0.85,173 24.616,174 5.421,175 59.985,176 9.685,177 44,178 36,179 0.263,180 0.503,181 0.86,182 0.879,183 3.303,184 1.053,185 -1.54,186 -1.62,187 -1.66,188 29.3,189 1,190 6,194 2,195 6,202 1,203 1,206 2,207 6,208 1,209 1,213 5,214 2,215 1,218 3,219 2,222 3,224 2,226 2,228 1,229 1,231 3,232 6,234 1,236 3,237 5,239 1,242 2,243 2,246 1094,247 17.234,248 17.234,249 17.234,250 17.234,251 17.234,252 16.64,253 16.125,254 10.422,255 17.527,256 13.195,257 13.195,258 13.195,259 13.195,260 13.195,261 12.263,262 19.479,263 4.898,264 13.782,265 4.295,266 2.87,267 0.75,268 0.634,269 3.963,271 1,272 1,273 698,274 3.606,275 83.108,276 98.949,279 2.29,280 43.43,282 0.75,283 0.5,284 0.67,285 0.9,286 0.67,287 0.5,288 0.71,289 59,290 344,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.694,304 2.74,305 3.253,307 7.927,308 2.611,309 3.395,310 2.663,311 5.791,312 3.313,313 2.373,314 2.468,316 7.696,317 2.22,318 3.303,319 2.659,320 5.64,321 3.233,322 2.303,323 2.316,325 7.292,326 2.128,327 3.219,328 2.277,329 4.9,330 2.988,331 2.025,332 2.303,334 5.698,335 1.952,336 2.84,337 1.835,338 3.899,339 2.803,340 1.812,341 1.844,343 3.64,344 1.789,345 2.446,346 1.485,347 3.831,348 2.401,349 1.406,350 1.444,352 2.768,353 1.398,354 2.236,355 1.359,356 3.618,357 1.963,358 1.032,359 1.16,361 2.456,362 0.957,363 2.012,364 1.296,365 3.427,366 1.776,367 0.808,368 0.947,369 1.773,370 0.779,371 1.825,372 1.011,373 3.274,374 1.655,375 0.683,376 0.795,377 1.464,378 0.662,379 1.618,380 0.856,381 3.074,382 1.477,383 0.618,384 0.618,386 1.388,387 0.525,388 1.352,389 0.695,390 2.814,391 1.202,392 0.311,393 0.321,394 0.712,395 0.272,396 1.163,397 0.348,398 2.315,399 1.088,400 0.116,401 0.12,402 0.203,403 0.112,404 0.875,405 0.117,406 2.159,407 0.696,408 -0.17,409 -0.175,410 -0.379,411 -0.147,412 0.515,413 -0.446,414 2,415 0.43,416 -0.545,417 -0.567,419 -1.007,420 -0.53,421 11.767,422 0.453,423 0.634,424 20,425 0.769,426 4,427 0.154,428 16,429 0.615,430 30.217,431 1.162,432 33.233,433 0.573,434 15.432,435 0.594,436 3.447,437 0.133,438 9.005,439 0.346,441 0.331,442 1.002,443 1.016,444 1.359,445 1.066,446 1.217,447 0.889,448 1.574,449 1.031,450 1.461,451 0.872,452 1.293,453 0.832,454 4} {0 CHEMBL110458,2 0.031,4 -0.046,5 -0.034,6 0.37,7 0.038,9 0.463,10 1.116,11 0.805,12 1,13 0.896,14 0.365,16 0.123,17 0.091,18 1,19 0.805,20 0.007,21 1.505,22 2.006,25 -0.166,26 0.773,28 1.976,29 0.92,30 0.92,31 0.583,32 1.596,33 5,34 3,35 1.04,36 0.863,37 1.205,38 -0.07,39 3,40 4,41 4,42 4,43 170.733,44 35.929,45 -3.738,46 0.813,47 6.049,48 1.801,49 3.689,51 0.545,52 1,53 0.766,54 1.58,55 4.145,56 0.296,57 1.574,60 1.194,61 0.039,62 1.16,63 0.265,64 1.301,67 1.589,68 0.227,69 0.282,70 1.61,71 0.249,72 1,73 3.197,74 1.601,75 4.545,76 -2.44,77 5.954,78 36.574,79 6.8,81 3.305,82 3.417,83 2.7,84 2.568,85 4.48,86 2.598,87 3.851,88 4.007,89 3.054,90 2.985,91 4.957,92 2.981,93 4.271,94 4.486,95 3.247,96 3.13,97 5.648,98 3.095,99 4.283,100 4.53,101 2.867,102 2.926,103 5.634,104 2.842,105 3.926,106 4.229,107 2.058,108 2.396,109 5.129,110 2.229,111 3.11,112 3.438,113 1.28,114 1.551,115 4.417,116 1.356,117 1.953,118 2.278,119 0.225,120 0.655,121 2.833,122 0.503,123 0.635,124 0.899,125 0.007,126 0.135,127 0.693,128 0.067,129 0.184,130 0.278,131 6.231,132 1.931,133 33.446,134 2.826,135 0.305,136 0.419,137 10.992,138 2.987,139 55.111,140 4.763,141 0.785,142 0.451,143 17.968,144 3.596,145 117.274,146 6.311,147 0.903,148 0.33,149 18.802,150 2.893,151 138.229,152 5.653,153 0.656,154 0.171,155 13.36,156 1.703,157 100.167,158 3.696,159 0.325,160 0.06,161 5.873,162 0.668,163 49.916,164 1.544,165 0.083,166 0.014,167 1.668,168 0.162,169 11.903,170 0.41,171 0.008,172 0.002,173 0.232,174 0.031,175 0.986,176 0.078,177 18,178 15,179 0.349,180 0.593,181 0.964,182 0.964,183 2.525,184 0.968,185 0.89,186 0.69,187 0.41,188 25,194 2,195 4,227 1,246 72,247 7.06,248 7.06,249 7.06,250 7.06,251 7.06,252 7.06,253 7.36,254 3.99,255 7.225,256 5.269,257 5.269,258 5.269,259 5.269,260 5.269,261 5.269,262 9.459,263 1.738,264 5.616,265 2.984,266 1.865,267 0.167,268 0.167,269 3.102,272 1,273 95,274 1.732,276 34.057,279 0.777,280 24.236,282 1,283 0.67,284 0.83,285 0.9,286 1,287 1,288 0.91,289 26.5,290 50,291 4.046,292 3.308,293 6.505,294 3.994,295 3.046,296 3.046,297 0.4,298 9.885,299 2.876,300 3.24,301 2.532,302 5.507,303 3.183,304 2.24,305 2.24,307 6.772,308 2.103,309 2.66,310 2.051,311 4.52,312 2.579,313 1.66,314 1.66,316 4.31,317 1.516,318 1.7,319 1.303,320 3.11,321 1.578,322 0.7,323 0.7,325 1.219,326 0.608,327 1.284,328 1.008,329 2.774,330 1.125,331 0.284,332 0.284,334 0.609,335 0.237,336 0.775,337 0.344,338 2.261,339 0.636,340 -0.225,341 -0.225,343 -0.372,344 -0.192,345 -0.138,346 -0.659,347 1.535,348 -0.241,349 -1.138,350 -1.138,352 -2.736,353 -1.004,354 -0.331,355 -0.995,356 1.365,357 -0.445,358 -1.331,359 -1.331,361 -3.374,362 -1.191,363 -0.506,364 -1.205,365 1.198,366 -0.59,367 -1.506,368 -1.506,369 -4.395,370 -1.378,371 -0.729,372 -1.539,373 0.769,374 -0.781,375 -1.729,376 -1.729,377 -4.807,378 -1.634,379 -1,380 -1.908,381 0.456,382 -1.037,383 -2,384 -2,385 -0.4,386 -7.112,387 -1.942,421 4.733,422 0.43,423 0.336,424 7,425 0.636,428 7,429 0.636,430 9.287,431 0.844,432 15.067,433 0.628,434 5.089,435 0.463,436 1.537,437 0.14,438 3.627,439 0.33,441 0.423,442 1.154,443 1.021,444 1.36,445 1.155,446 1.15,447 0.994,448 1.729,449 1.063,450 1.579,451 0.972,452 1.348,453 0.807,454 7.886} {0 CHEMBL1163255,2 0.026,3 0.655,4 -0.023,5 -0.007,6 0.354,7 0.027,8 3,9 0.045,10 1.128,11 0.78,12 1,13 1.152,14 0.513,16 0.14,17 0.118,18 1,19 0.78,20 0.051,21 1.477,22 2.067,23 2,24 0.697,25 -0.107,26 0.07,28 2.076,29 0.902,30 0.902,31 0.564,32 1.598,33 3,34 2,35 1.072,36 0.939,37 1.069,38 -0.015,39 2,40 3,41 3,42 3,43 128.05,44 28.57,45 -1.749,46 0.056,47 6.52,48 1.817,49 4.096,50 0.02,51 0.4,52 3,53 0.761,54 1.836,55 4.041,56 0.294,57 1.868,58 0.833,59 5,60 1.015,61 0.033,62 1.697,63 0.005,64 1.649,65 1.108,66 1.136,67 1.548,68 0.2,69 0.29,70 1.636,71 -0.038,72 1,73 3.485,74 1.383,75 6.333,76 0.395,77 0.156,78 58.038,79 5.72,81 3.69,82 3.831,83 2.963,84 3.073,85 4.655,86 3.017,87 4.294,88 4.502,89 3.298,90 3.499,91 5.137,92 3.399,93 4.692,94 4.952,95 3.507,96 3.702,97 5.685,98 3.577,99 4.809,100 5.083,101 3.36,102 3.701,103 5.806,104 3.543,105 4.738,106 5.043,107 3.074,108 3.563,109 5.65,110 3.357,111 4.516,112 4.833,113 2.748,114 3.335,115 5.32,116 3.107,117 4.3,118 4.629,119 2.338,120 3.028,121 5.12,122 2.768,123 3.918,124 4.275,125 1.735,126 2.488,127 4.758,128 2.196,129 0.074,130 0.476,131 9.991,132 3.661,133 14.32,134 5.316,135 0.138,136 0.751,137 17.521,138 5.782,139 25.654,140 8.852,141 0.473,142 0.926,143 25.607,144 7.243,145 67.473,146 11.56,147 0.593,148 0.911,149 28.305,150 7.41,151 86.118,152 12.023,153 0.517,154 0.781,155 25.221,156 6.762,157 78.146,158 10.984,159 0.313,160 0.614,161 19.721,162 5.439,163 45.451,164 8.838,165 0.272,166 0.439,167 15.585,168 4.089,169 41.896,170 6.744,171 0.214,172 0.246,173 10.324,174 2.342,175 33.576,176 4.077,177 32,178 20,179 0.264,180 0.494,181 0.912,182 0.912,183 2.795,184 1.169,185 -1.5,186 -1.58,187 -1.62,188 28.9,189 2,190 3,191 1,194 1,195 4,207 4,212 3,213 3,216 4,220 3,224 2,228 4,229 1,234 3,239 2,246 207,247 9.845,248 9.845,249 9.845,250 9.845,251 9.845,252 9.845,253 9.947,254 5.844,255 9.972,256 7.219,257 7.219,258 7.219,259 7.219,260 7.219,261 7.219,262 16.817,263 2.58,264 7.495,265 3.864,266 2.657,267 0.461,268 0.461,269 3.405,271 1,272 1,273 181,274 2.55,276 51.154,279 1.022,280 22.81,282 1,283 1,284 1,285 1,286 1,287 1,288 1,289 33.5,290 95,291 4.149,292 3.345,293 6.659,294 4.111,295 3.149,296 3.149,297 0.4,298 10.472,299 3.025,300 3.404,301 2.545,302 5.828,303 3.376,304 2.404,305 2.404,307 7.698,308 2.329,309 3.076,310 2.369,311 5.259,312 3.019,313 2.076,314 2.076,316 6.183,317 1.953,318 2.468,319 1.542,320 3.866,321 2.454,322 1.468,323 1.468,325 2.932,326 1.444,327 1.895,328 1.342,329 3.303,330 1.83,331 0.895,332 0.895,334 1.795,335 0.828,336 1.398,337 0.854,338 3.07,339 1.326,340 0.398,341 0.398,343 0.697,344 0.365,345 1.272,346 0.659,347 2.592,348 1.157,349 0.272,350 0.272,352 0.528,353 0.238,354 0.87,355 0.111,356 2.208,357 0.792,358 -0.13,359 -0.13,361 -0.199,362 -0.119,363 0.133,364 -0.666,365 1.594,366 0.074,367 -0.867,368 -0.867,369 -1.729,370 -0.814,371 -0.222,372 -0.875,373 1.519,374 -0.251,375 -1.222,376 -1.222,377 -2.763,378 -1.129,379 -0.342,380 -1.214,381 1.234,382 -0.439,383 -1.342,384 -1.342,386 -3.269,387 -1.261,388 -0.496,389 -1.327,390 1.201,391 -0.551,392 -1.496,393 -1.496,394 -4.105,395 -1.418,396 -0.721,397 -1.558,398 1.05,399 -0.76,400 -1.721,401 -1.721,402 -5.176,403 -1.645,404 -0.883,405 -1.81,406 0.478,407 -0.899,408 -1.883,409 -1.883,410 -5.549,411 -1.842,412 -1,413 -1.938,414 0.139,415 -1.04,416 -2,417 -2,418 -0.4,419 -7.515,420 -1.954,421 6.9,422 0.46,423 0.387,424 8.75,425 0.583,428 8.75,429 0.583,430 17.517,431 1.168,432 20.1,433 0.529,434 4.914,435 0.328,436 1.237,437 0.082,438 5.876,439 0.392,441 0.362,442 1.069,443 1.17,444 1.433,445 1.098,446 1.33,447 0.879,448 1.54,449 1.098,450 1.417,451 0.863,452 1.308,453 0.788,454 5.921} {0 CHEMBL1163562,2 0.026,3 0.746,4 -0.036,5 -0.027,6 0.354,7 0.039,8 3,9 0.004,10 1.135,11 0.867,12 1,13 0.653,14 0.41,16 0.127,17 0.096,18 1,19 0.874,20 0.019,21 1.485,22 2.063,23 2,24 0.744,25 -0.115,26 0.072,28 2.067,29 0.914,30 0.921,31 0.564,32 1.598,33 3,34 2,35 1.064,36 0.981,37 1.122,38 -0.01,39 2,40 3,41 3,42 3,43 128.05,44 28.504,45 -1.962,46 0.107,47 6.52,48 1.817,49 4.517,50 0.02,51 0.4,52 2,53 0.761,54 1.794,55 4.041,56 0.294,57 1.821,58 0.788,59 5,60 1.066,61 0.033,62 1.697,63 -0.04,64 1.629,65 0.954,66 0.937,67 1.457,68 0.2,69 0.29,70 1.636,71 0.003,72 1,73 3.48,74 1.419,75 6.333,76 0.005,78 58.082,79 5.981,81 3.642,82 3.777,83 2.955,84 3.037,85 4.681,86 2.991,87 4.216,88 4.409,89 3.288,90 3.451,91 5.121,92 3.365,93 4.624,94 4.87,95 3.501,96 3.661,97 5.671,98 3.55,99 4.764,100 5.031,101 3.353,102 3.667,103 5.803,104 3.519,105 4.687,106 4.987,107 3.061,108 3.522,109 5.65,110 3.324,111 4.43,112 4.744,113 2.718,114 3.253,115 5.33,116 3.04,117 4.12,118 4.44,119 2.28,120 2.866,121 5.128,122 2.634,123 3.603,124 3.95,125 1.63,126 2.246,127 4.641,128 1.984,129 0.07,130 0.457,131 9.292,132 3.456,133 18.687,134 4.928,135 0.123,136 0.721,137 16.198,138 5.442,139 31.346,140 8.18,141 0.451,142 0.908,143 24.291,144 6.975,145 73.273,146 10.95,147 0.588,148 0.91,149 27.66,150 7.307,151 95.888,152 11.661,153 0.512,154 0.774,155 24.739,156 6.739,157 88.79,158 10.753,159 0.307,160 0.584,161 18.753,162 5.208,163 54.827,164 8.326,165 0.243,166 0.388,167 13.647,168 3.588,169 52.19,170 5.812,171 0.142,172 0.201,173 7.895,174 1.913,175 36.77,176 3.231,177 32,178 20,179 0.272,180 0.611,181 0.924,182 0.924,183 2.795,184 1.091,185 -1.35,186 -1.44,187 -1.5,188 30.6,189 1,190 2,191 1,194 1,195 4,196 1,197 1,207 4,212 3,213 3,216 4,220 3,224 2,228 4,229 1,234 3,239 2,246 207,247 9.845,248 9.845,249 9.845,250 9.845,251 9.845,252 9.715,253 12.372,254 5.844,255 9.972,256 7.219,257 7.219,258 7.219,259 7.219,260 7.219,261 6.997,262 18.735,263 2.58,264 7.495,265 3.751,266 1.988,267 0.354,268 0.354,269 3.405,271 1,272 1,273 181,274 2.55,276 51.154,279 1.022,280 23.636,282 1,283 1,284 1,285 1,286 1,287 1,288 1,289 33.5,290 95,291 4.149,292 3.346,293 6.659,294 4.111,295 3.149,296 3.149,297 0.4,298 10.472,299 3.025,300 3.407,301 2.553,302 5.828,303 3.376,304 2.404,305 2.409,307 7.698,308 2.329,309 3.087,310 2.374,311 5.259,312 3.019,313 2.076,314 2.089,316 6.183,317 1.953,318 2.781,319 1.823,320 3.866,321 2.454,322 1.468,323 1.718,325 2.932,326 1.444,327 2,328 1.386,329 3.303,330 1.83,331 0.895,332 0.938,334 1.795,335 0.828,336 1.6,337 0.856,338 3.07,339 1.326,340 0.398,341 0.442,343 0.697,344 0.365,345 1.288,346 0.696,347 2.592,348 1.157,349 0.272,350 0.276,352 0.528,353 0.238,354 1,355 0.113,356 2.208,357 0.792,358 -0.13,359 -0.144,361 -0.199,362 -0.119,363 0.245,364 -0.609,365 1.594,366 0.074,367 -0.867,368 -0.937,369 -1.729,370 -0.814,371 -0.167,372 -0.86,373 1.519,374 -0.251,375 -1.222,376 -1.275,377 -2.763,378 -1.129,379 -0.325,380 -1.07,381 1.234,382 -0.439,383 -1.342,384 -1.406,386 -3.269,387 -1.261,388 -0.486,389 -1.321,390 1.201,391 -0.551,392 -1.496,393 -1.55,394 -4.105,395 -1.418,396 -0.719,397 -1.555,398 1.05,399 -0.76,400 -1.721,401 -1.729,402 -5.176,403 -1.645,404 -0.863,405 -1.741,406 0.478,407 -0.899,408 -1.883,409 -1.979,410 -5.549,411 -1.842,412 -1,413 -1.931,414 0.139,415 -1.04,416 -2,417 -2,418 -0.4,419 -7.515,420 -1.954,421 6.9,422 0.46,423 0.387,424 9.75,425 0.65,426 1,427 0.067,428 8.75,429 0.583,430 15.872,431 1.058,432 19.5,433 0.542,434 6.559,435 0.437,436 1.802,437 0.12,438 5.311,439 0.354,441 0.362,442 1.074,443 1.119,444 1.338,445 1.124,446 1.246,447 0.913,448 1.523,449 1.099,450 1.394,451 0.902,452 1.292,453 0.814,454 5.699} {0 CHEMBL1172470,1 1,2 0.024,3 0.893,4 -0.038,5 -0.024,6 0.332,7 -0.091,8 3,9 0.01,10 1.065,11 0.742,12 1,13 1.566,14 0.809,15 0.009,16 0.026,17 0.006,18 1,19 0.752,20 -0.041,21 1.584,22 2.045,23 1,24 0.917,25 -0.078,26 0.051,27 1,28 2.038,29 0.86,30 0.872,31 0.57,32 1.527,33 3,34 2,35 1.075,36 0.936,37 0.856,38 -0.045,39 3,40 4,41 4,42 4,43 170.733,44 39.105,45 -3.291,46 0.063,47 6.466,48 1.979,49 4.756,50 0.015,51 0.378,52 1,53 0.724,54 1.958,55 3.994,56 0.298,57 1.967,58 0.829,59 9,60 0.847,61 0.02,62 0.736,63 -0.052,64 1.775,65 0.964,66 1.031,67 1.563,68 0.179,69 0.136,70 1.835,71 0.036,72 2,73 3.839,74 1.639,75 19.162,76 -1.295,77 1.678,78 138.046,79 6.822,81 4.461,82 4.594,83 3.937,84 3.878,85 5.476,86 3.839,87 5.077,88 5.267,89 4.302,90 4.332,91 6.062,92 4.239,93 5.452,94 5.7,95 4.375,96 4.485,97 6.471,98 4.36,99 5.484,100 5.742,101 4.246,102 4.46,103 6.505,104 4.313,105 5.447,106 5.719,107 4.11,108 4.357,109 6.454,110 4.201,111 5.331,112 5.617,113 3.943,114 4.248,115 6.268,116 4.084,117 5.219,118 5.501,119 3.972,120 4.155,121 6.203,122 4.01,123 5.14,124 5.415,125 3.915,126 4.078,127 6.104,128 3.95,129 0.179,130 1.136,131 20.469,132 7.558,133 30.107,134 10.487,135 0.59,136 1.82,137 41.274,138 13.298,139 73.478,140 18.769,141 1.296,142 2.137,143 62.269,144 16.388,145 168.503,146 24.75,147 1.291,148 2.042,149 63.329,150 17.158,151 186.073,152 25.396,153 1.355,154 1.844,155 60.895,156 15.703,157 190.94,158 23.801,159 1.085,160 1.667,161 53.146,162 13.931,163 153.49,164 21.479,165 0.979,166 1.526,167 47.447,168 12.279,169 139.011,170 19.307,171 0.801,172 1.416,173 43.206,174 11.368,175 112.419,176 17.577,177 51,178 52,179 0.256,180 0.492,181 0.885,182 0.897,183 3.641,184 1.112,185 0.07,186 -0.08,187 -0.28,188 30,190 8,194 6,195 7,204 2,205 1,207 6,209 3,210 4,211 1,212 2,213 5,214 3,215 3,216 5,218 3,219 1,220 4,222 5,223 2,224 1,227 1,228 8,230 2,231 4,232 1,234 8,235 1,236 3,237 1,238 1,239 6,240 2,242 2,243 1,244 1,245 3,246 3074,247 24.681,248 24.681,249 24.681,250 24.681,251 24.681,252 24.217,253 29.386,254 14.831,255 25.227,256 19.144,257 19.144,258 19.144,259 19.144,260 19.144,261 18.258,262 32.19,263 6.96,264 20.069,265 4.683,266 3.166,267 0.65,268 0.575,269 4.32,273 1493,274 4.95,275 232.15,276 160.138,277 188.564,279 3.176,280 62.33,282 0.25,283 0.33,284 0.33,285 0.6,286 0.17,288 0.38,289 83.5,290 709,291 4.157,292 4.478,293 6.694,294 4.1,295 3.157,296 3.218,297 2.95,298 10.657,299 2.969,300 4.157,301 3.58,302 6.566,303 4.063,304 3.121,305 3.157,306 1.907,307 10.44,308 2.933,309 3.677,310 3.572,311 5.823,312 3.416,313 2.415,314 2.845,315 1.907,316 7.628,317 2.407,318 3.64,319 3.568,320 5.258,321 3.363,322 2.394,323 2.811,324 1.656,325 6.507,326 2.365,327 3.468,328 3.426,329 5.182,330 3.323,331 2.347,332 2.561,333 0.8,334 6.133,335 2.221,336 3.395,337 2.784,338 5.051,339 3.199,340 2.246,341 2.395,342 0.247,343 6.047,344 2.123,345 3.05,346 2.728,347 5.018,348 2.988,349 2.049,350 2.05,351 0.149,352 5.996,353 1.917,354 2.886,355 2.501,356 4.728,357 2.762,358 1.778,359 1.88,360 0.149,361 5.009,362 1.737,363 2.654,364 2.368,365 4.157,366 2.623,367 1.643,368 1.652,369 3.502,370 1.604,371 2.515,372 1.836,373 3.925,374 2.457,375 1.486,376 1.507,377 3.439,378 1.435,379 2.393,380 1.744,381 3.684,382 2.292,383 1.313,384 1.365,386 3.064,387 1.277,388 2.214,389 1.633,390 3.577,391 2.035,392 1.158,393 1.191,394 2.689,395 1.003,396 2.088,397 1.506,398 3.41,399 1.995,400 1.057,401 1.074,402 2.326,403 0.972,404 1.739,405 1.293,406 3.19,407 1.657,408 0.72,409 0.725,410 1.487,411 0.667,412 1.611,413 1.189,414 3.12,415 1.491,416 0.571,417 0.582,419 1.277,420 0.515,421 17.167,422 0.464,423 0.877,424 28.5,425 0.77,426 4.5,427 0.122,428 24,429 0.649,430 48.103,431 1.3,432 46.433,433 0.58,434 22.331,435 0.604,436 4.673,437 0.126,438 13.122,439 0.355,441 0.315,442 0.916,443 0.91,444 1.222,445 0.779,446 1.158,447 0.737,448 1.423,449 1.121,450 1.356,451 0.647,452 1.271,453 0.894,454 5.959} {0 CHEMBL1766350,1 3,2 0.024,3 1.049,4 0.067,5 0.077,6 0.34,7 0.109,8 7,9 -0.079,10 1.07,11 0.673,12 3,13 1.856,14 1.262,15 0.008,16 0.089,17 0.108,19 0.702,20 -0.087,21 1.513,22 2.045,23 4,24 1.061,25 -0.018,26 -0.087,27 3,28 2.049,29 0.764,30 0.797,31 0.582,32 1.529,33 6,34 6,35 0.961,36 0.836,37 0.605,38 0.049,39 5,40 5,41 5,42 5,43 213.417,44 50.18,45 -8.88,46 -0.065,47 6.672,48 2.09,49 4.373,50 0.013,51 0.707,53 0.702,54 2.033,55 4.167,56 0.287,57 2.019,58 1.01,60 0.73,61 0.018,62 0.501,63 -0.026,64 1.902,65 0.779,66 0.589,67 1.107,68 0.178,69 0.088,70 1.968,71 0.096,72 5,73 3.923,74 1.591,75 15.22,76 1.99,77 3.961,78 151.659,79 7.502,80 0.511,81 4.433,82 4.536,83 3.981,84 3.907,85 5.588,86 3.91,87 4.959,88 5.097,89 4.337,90 4.305,91 6.06,92 4.29,93 5.292,94 5.472,95 4.448,96 4.435,97 6.541,98 4.391,99 5.396,100 5.62,101 4.358,102 4.376,103 6.611,104 4.315,105 5.274,106 5.5,107 4.251,108 4.32,109 6.402,110 4.257,111 5.164,112 5.377,113 4.286,114 4.331,115 6.247,116 4.277,117 5.169,118 5.385,119 4.35,120 4.342,121 6.29,122 4.293,123 5.154,124 5.37,125 4.26,126 4.327,127 6.211,128 4.26,129 0.241,130 1.061,131 15.965,132 7.143,133 38.552,134 8.626,135 0.442,136 1.689,137 28.831,138 11.375,139 63.077,140 14.343,141 1.184,142 2.092,143 44.522,144 15.117,145 179.811,146 20.004,147 1.689,148 2.139,149 53.861,150 15.533,151 222.402,152 21.411,153 1.4,154 1.927,155 47.76,156 14.076,157 167.939,158 19.283,159 0.902,160 1.901,161 40.137,162 12.974,163 98.159,164 18.028,165 0.922,166 1.958,167 39.777,168 12.797,169 88.53,170 18.333,171 0.801,172 1.954,173 38.752,174 12.529,175 77.771,176 18.012,177 26,178 62,179 0.245,180 0.543,181 0.797,182 0.802,183 3.741,184 0.892,185 -1.74,186 -1.81,187 -1.82,188 40,194 4,195 6,199 13,200 3,201 2,202 1,203 1,206 2,207 14,208 1,209 7,213 15,214 9,215 1,217 1,218 9,219 2,221 2,222 5,224 10,225 2,226 2,228 1,229 14,230 2,231 7,232 6,234 2,235 12,236 10,237 5,240 7,242 12,243 4,245 6,246 4049,247 27.723,248 27.723,249 27.723,250 27.723,251 27.723,252 24.93,253 34.852,254 16.438,255 28.246,256 22.179,257 22.179,258 22.179,259 22.179,260 22.179,261 18.021,262 52.939,263 7.881,264 23.143,265 4.638,266 2.697,267 1.05,268 1.013,269 4.444,273 1349,274 3.674,275 124.649,276 616.402,279 2.35,280 56.115,282 0.25,283 0.33,284 0.33,285 0.7,286 0.17,288 0.4,289 91,290 624,291 4.26,292 3.505,293 6.87,294 4.206,295 3.255,296 3.877,297 1.151,298 11.17,299 3.084,300 4.237,301 3.166,302 5.895,303 3.842,304 2.88,305 3.703,306 1.151,307 8.538,308 2.772,309 4.083,310 2.946,311 5.85,312 3.659,313 2.706,314 3.447,315 0.657,316 7.897,317 2.576,318 3.902,319 2.901,320 5.791,321 3.518,322 2.536,323 3.439,324 0.522,325 7.699,326 2.495,327 3.886,328 2.746,329 5.627,330 3.488,331 2.496,332 3.253,334 7.292,335 2.476,336 3.444,337 2.663,338 5.362,339 3.313,340 2.373,341 2.675,343 7.029,344 2.221,345 3.365,346 2.649,347 5.336,348 3.233,349 2.303,350 2.619,352 6.96,353 2.128,354 3.349,355 2.458,356 5.101,357 3.088,358 2.129,359 2.388,361 6.29,362 2.033,363 3.303,364 2.409,365 4.977,366 2.975,367 2.054,368 2.303,369 5.934,370 1.876,371 3.058,372 1.973,373 4.684,374 2.693,375 1.732,376 2.217,377 5.057,378 1.659,379 2.914,380 1.64,381 3.891,382 2.482,383 1.491,384 2.082,386 3.151,387 1.476,388 2.905,389 1.601,390 3.641,391 2.468,392 1.474,393 2.073,394 3.128,395 1.463,396 2.5,397 1.409,398 3.63,399 2,400 1.003,401 1.5,402 2.506,403 1,404 2.5,405 1.296,406 3.618,407 2,408 1,409 1.5,410 2.136,411 1,412 2.242,413 1.067,414 3.298,415 1.91,416 1,417 1.152,419 2.136,420 0.905,421 18.933,422 0.462,423 0.976,424 49,425 1.195,426 23,427 0.561,428 26,429 0.634,430 39.735,431 0.969,432 45.867,433 0.612,434 44.251,435 1.079,436 10.131,437 0.247,438 9.738,439 0.238,441 0.338,442 0.97,443 0.835,444 1.038,445 1.058,446 0.931,447 1.083,448 1.249,449 0.995,450 1.167,451 0.983,452 1.075,453 1.015,454 4} {0 CHEMBL1766470,1 6,2 0.024,3 0.876,4 0.071,5 0.058,6 0.355,7 0.168,8 18,9 0.024,10 1.118,11 0.69,12 3,13 1.688,14 1.248,15 0.01,16 0.172,17 0.144,19 0.718,20 -0.023,21 1.513,22 2.085,23 14,24 0.932,25 -0.07,26 0.007,27 10,28 2.112,29 0.76,30 0.791,31 0.583,32 1.56,33 6,34 6,35 1.022,36 0.675,37 0.597,38 0.081,39 5,40 5,41 5,42 5,43 213.417,44 49.747,45 -8.439,47 6.672,48 2.061,49 4.29,50 0.013,51 0.697,53 0.708,54 2.034,55 4.265,56 0.282,57 2.02,58 0.979,60 0.71,61 0.017,62 0.565,63 0.097,64 1.835,65 0.74,66 0.594,67 1.098,68 0.153,69 0.109,70 1.922,71 0.047,72 4,73 3.901,74 1.583,75 12.939,76 0.917,77 0.842,78 123.507,79 7.216,80 0.472,81 4.25,82 4.365,83 3.759,84 3.724,85 5.387,86 3.713,87 4.785,88 4.937,89 4.124,90 4.148,91 5.84,92 4.112,93 5.172,94 5.377,95 4.267,96 4.314,97 6.398,98 4.247,99 5.279,100 5.509,101 4.19,102 4.316,103 6.485,104 4.225,105 5.221,106 5.466,107 4.083,108 4.29,109 6.307,110 4.179,111 5.148,112 5.411,113 4.076,114 4.227,115 6.151,116 4.127,117 5.027,118 5.285,119 4.05,120 4.099,121 6.133,122 4.022,123 4.855,124 5.115,125 3.835,126 3.922,127 5.926,128 3.838,129 0.197,130 0.911,131 14.186,132 5.976,133 36.049,134 7.634,135 0.273,136 1.472,137 25.084,138 9.717,139 54.95,140 13.124,141 1.042,142 1.846,143 40.886,144 13.297,145 173.654,146 18.775,147 1.361,148 1.93,149 47.47,150 13.977,151 206.264,152 20.085,153 1.006,154 1.864,155 44.517,156 13.655,157 154.12,158 20.053,159 0.691,160 1.819,161 40.954,162 12.121,163 93.906,164 18.828,165 0.777,166 1.655,167 36.186,168 9.724,169 86.394,170 15.741,171 0.674,172 1.388,173 30.459,174 8.009,175 70.697,176 13.042,177 26,178 50,179 0.254,180 0.562,181 0.801,182 0.808,183 3.531,184 0.923,185 -1.68,186 -1.75,187 -1.77,188 38.1,190 1,191 1,194 2,195 6,199 10,200 2,202 1,203 1,206 2,207 15,208 1,209 1,213 19,214 2,215 1,218 4,219 2,222 7,224 12,226 2,228 1,229 8,231 10,232 6,234 1,235 4,236 6,237 5,239 2,240 1,242 2,243 2,246 1887,247 22.242,248 22.242,249 22.242,250 22.242,251 22.242,252 20.195,253 24.259,254 13.092,255 22.535,256 17.677,257 17.677,258 17.677,259 17.677,260 17.677,261 14.729,262 33.209,263 6.178,264 18.262,265 4.395,266 2.479,267 0.996,268 0.952,269 4.223,271 1,272 1,273 917,274 3.464,275 102.814,276 376.035,279 1.96,280 46.171,282 0.75,283 0.5,284 0.83,285 0.9,286 0.67,287 0.5,288 0.74,289 73,290 427,291 4.259,292 3.505,293 6.87,294 4.206,295 3.255,296 3.747,297 0.68,298 11.17,299 3.084,300 4.249,301 3.347,302 6.499,303 4.01,304 3.011,305 3.711,306 0.657,307 10.177,308 3.008,309 4.105,310 2.913,311 5.894,312 3.686,313 2.731,314 3.298,316 7.925,317 2.605,318 3.736,319 2.663,320 5.791,321 3.312,322 2.372,323 3.253,325 7.695,326 2.278,327 3.395,328 2.657,329 5.639,330 3.278,331 2.303,332 2.478,334 7.292,335 2.219,336 3.303,337 2.361,338 5.247,339 3.233,340 2.278,341 2.362,343 6.4,344 2.128,345 3.228,346 2.258,347 4.901,348 2.948,349 1.992,350 2.303,352 5.698,353 1.904,354 3.104,355 1.769,356 4.184,357 2.705,358 1.711,359 2.291,361 3.906,362 1.699,363 2.781,364 1.443,365 3.892,366 2.317,367 1.317,368 1.908,369 2.88,370 1.317,371 2.5,372 1.38,373 3.618,374 2.086,375 1.116,376 1.5,377 2.637,378 1.081,379 2.5,380 1.296,381 3.555,382 2,383 1,384 1.5,386 2.345,387 1,388 2.344,389 1.086,390 3.459,391 2,392 1,393 1.309,394 2.136,395 1,396 2.185,397 1,398 3.287,399 1.863,400 0.931,401 1.083,402 2.136,403 0.863,404 2.008,405 1,406 3.247,407 1.679,408 0.71,409 0.946,410 1.728,411 0.686,412 1.618,413 0.952,414 3.247,415 1.477,416 0.618,417 0.618,419 1.464,420 0.525,421 15.267,422 0.463,423 0.806,424 36.5,425 1.106,426 16,427 0.485,428 20.5,429 0.621,430 32.587,431 0.987,432 37.533,433 0.596,434 30.946,435 0.938,436 7.359,437 0.223,438 8.593,439 0.26,441 0.354,442 0.981,443 0.886,444 1.018,445 1.062,446 0.952,447 0.927,448 1.319,449 1.007,450 1.237,451 0.935,452 1.15,453 0.875,454 4} {0 CHEMBL1766473,1 5,2 0.035,3 0.871,4 0.117,5 0.132,6 0.368,7 0.181,8 12,9 0.003,10 0.921,11 0.686,12 3,13 1.764,14 1.363,15 0.013,16 0.159,17 0.162,19 0.703,20 -0.117,21 1.58,22 2.207,23 3,24 0.949,25 0.05,26 -0.029,27 6,28 2.245,29 0.752,30 0.77,31 0.612,32 1.623,33 6,34 6,35 0.88,36 0.782,37 0.797,38 0.039,39 5,40 5,41 5,42 5,43 213.417,44 49.647,45 -5.766,46 -0.043,47 6.625,48 2.12,49 4.166,50 0.017,51 0.724,53 0.701,54 2.035,55 4.801,56 0.269,57 2.019,58 1.034,60 0.885,61 0.024,62 0.605,63 0.153,64 1.835,65 0.808,66 0.637,67 1.253,68 0.258,69 0.126,70 1.944,71 0.199,72 3,73 3.893,74 1.569,75 11.345,76 -0.253,77 0.064,78 105.08,79 6.698,80 0.152,81 4.233,82 4.358,83 3.69,84 3.668,85 5.234,86 3.651,87 4.874,88 5.042,89 4.149,90 4.21,91 5.774,92 4.159,93 5.333,94 5.552,95 4.268,96 4.432,97 6.415,98 4.321,99 5.473,100 5.766,101 4.1,102 4.322,103 6.499,104 4.177,105 5.17,106 5.442,107 3.878,108 4.083,109 6.207,110 3.962,111 5.006,112 5.305,113 3.803,114 3.92,115 5.948,116 3.824,117 4.705,118 4.94,119 3.751,120 3.749,121 5.846,122 3.689,123 4.677,124 4.954,125 3.52,126 3.635,127 5.674,128 3.536,129 0.19,130 0.902,131 15.478,132 6.082,133 30.204,134 8.279,135 0.28,136 1.58,137 29.657,138 10.994,139 50.056,140 15.728,141 1.034,142 2.017,143 49.059,144 15.48,145 166.073,146 23.331,147 1.576,148 1.897,149 58.946,150 14.538,151 213.648,152 23.929,153 1.059,154 1.51,155 43.188,156 10.384,157 141.033,158 17.373,159 0.774,160 1.318,161 36.545,162 8.096,163 87.62,164 14.395,165 0.65,166 1.105,167 26.693,168 6.226,169 69.685,170 10.728,171 0.651,172 0.982,173 26.169,174 5.932,175 62.331,176 10.396,177 26,178 51,179 0.258,180 0.514,181 0.78,182 0.787,183 3.408,184 0.987,185 -1.33,186 -1.41,187 -1.47,188 32.8,190 6,191 3,192 1,194 2,195 6,202 1,203 1,206 2,207 12,208 1,209 1,213 18,214 4,215 1,218 7,219 2,222 9,226 2,228 1,231 3,232 6,234 3,237 5,239 3,243 2,246 1216,247 19.187,248 19.187,249 19.187,250 19.187,251 19.187,252 18.593,253 16.125,254 10.635,255 19.469,256 16.234,257 16.234,258 16.234,259 16.234,260 16.234,261 15.318,262 19.479,263 5.07,264 16.809,265 4.361,266 2.806,267 1.193,268 1.148,269 4.112,271 1,272 1,273 740,274 3.391,275 79.055,276 426.776,277 325.428,279 1.734,280 45.211,282 0.75,283 0.67,284 0.83,285 0.9,286 0.67,287 0.5,288 0.76,289 65,290 329,291 4.475,292 3.506,293 7.289,294 4.456,295 3.46,296 3.765,297 0.657,298 13.118,299 3.449,300 4.257,301 3.474,302 6.87,303 4.206,304 3.255,305 3.408,307 11.17,308 3.084,309 4.074,310 2.896,311 5.894,312 3.695,313 2.732,314 3.253,316 8.083,317 2.635,318 3.552,319 2.663,320 5.791,321 3.508,322 2.519,323 2.583,325 7.795,326 2.486,327 3.377,328 2.663,329 5.709,330 3.302,331 2.361,332 2.395,334 7.596,335 2.212,336 3.303,337 2.541,338 5.578,339 3.233,340 2.303,341 2.303,343 7.292,344 2.128,345 3.115,346 2.115,347 5.061,348 3,349 2,350 2.24,352 6.076,353 2,354 3,355 2,356 5.061,357 3,358 2,359 2,361 6.076,362 2,363 3,364 2,365 4.877,366 2.818,367 1.866,368 2,369 5.546,370 1.773,371 2.242,372 1.418,373 3.896,374 1.916,375 1.009,376 1.154,377 2.519,378 0.912,379 2.009,380 1.296,381 3.618,382 1.688,383 0.721,384 0.947,386 1.749,387 0.694,388 1.618,389 0.995,390 3.461,391 1.477,392 0.618,393 0.618,394 1.464,395 0.525,396 1.356,397 0.774,398 3.396,399 1.196,400 0.312,401 0.324,402 0.733,403 0.272,404 1.018,405 0.355,406 3.396,407 1,412 1,414 3.253,415 1,421 13.267,422 0.457,423 1.011,424 23,425 0.793,426 4,427 0.138,428 19,429 0.655,430 37.396,431 1.29,432 35.333,433 0.579,434 16.387,435 0.565,436 3.431,437 0.118,438 10.402,439 0.359,440 0.038,441 0.407,442 0.957,443 0.932,444 1.167,445 1.005,446 1.067,447 0.81,448 1.371,449 0.971,450 1.298,451 0.777,452 1.183,453 0.715,454 4} {0 CHEMBL1766474,1 3,2 0.025,3 0.894,4 0.106,5 0.118,6 0.348,7 0.113,8 8,9 0.013,10 1.033,11 0.657,12 3,13 1.973,14 1.313,15 0.011,16 0.192,17 0.189,19 0.669,20 0.027,21 1.504,22 2.08,23 5,24 0.935,25 -0.048,26 0.006,27 4,28 2.132,29 0.767,30 0.78,31 0.582,32 1.551,33 6,34 6,35 0.984,36 0.763,37 0.643,38 0.03,39 5,40 5,41 5,42 5,43 213.417,44 49.251,45 -7.536,46 0.013,47 6.672,48 2.013,49 3.981,50 0.017,51 0.607,53 0.718,54 2.034,55 4.149,56 0.29,57 2.02,58 0.988,60 0.755,61 0.017,62 0.616,63 0.08,64 1.836,65 0.801,66 0.628,67 1.388,68 0.167,69 0.131,70 1.867,71 0.017,72 3,73 3.906,74 1.546,75 13.393,76 0.762,77 0.581,78 104.52,79 6.429,80 0.167,81 4.217,82 4.35,83 3.617,84 3.609,85 5.232,86 3.584,87 4.824,88 5.012,89 3.98,90 4.067,91 5.741,92 4.001,93 5.24,94 5.488,95 4.11,96 4.233,97 6.354,98 4.125,99 5.306,100 5.581,101 3.967,102 4.166,103 6.423,104 4.033,105 5.141,106 5.429,107 3.73,108 4.014,109 6.147,110 3.867,111 4.954,112 5.245,113 3.683,114 3.884,115 5.874,116 3.757,117 4.838,118 5.121,119 3.723,120 3.768,121 5.866,122 3.677,123 4.707,124 4.981,125 3.616,126 3.681,127 5.727,128 3.596,129 0.18,130 0.861,131 15.957,132 5.911,133 29.2,134 8.332,135 0.265,136 1.38,137 29.268,138 9.746,139 46.501,140 14.669,141 1.076,142 1.62,143 45.606,144 12.558,145 167.393,146 19.901,147 1.408,148 1.527,149 49.423,150 11.948,151 196.805,152 19.604,153 1.027,154 1.312,155 41.355,156 10.169,157 139.054,158 16.897,159 0.624,160 1.186,161 33.888,162 8.346,163 78.238,164 14.303,165 0.726,166 1.091,167 30.647,168 6.751,169 75.019,170 12.121,171 0.633,172 1.001,173 26.904,174 5.967,175 60.514,176 10.664,177 26,178 41,179 0.255,180 0.485,181 0.833,182 0.855,183 3.373,184 1.05,185 -1.1,186 -1.2,187 -1.28,188 30.6,190 8,191 1,194 2,195 6,202 1,203 1,206 2,207 9,208 1,209 1,213 10,214 2,215 1,218 3,219 2,222 3,224 3,226 2,228 1,229 1,231 5,232 6,234 1,236 5,237 5,239 1,242 3,243 2,246 1314,247 18.673,248 18.673,249 18.673,250 18.673,251 18.673,252 18.079,253 16.125,254 11.04,255 18.966,256 14.712,257 14.712,258 14.712,259 14.712,260 14.712,261 13.78,262 19.479,263 5.222,264 15.299,265 4.408,266 3.02,267 0.907,268 0.774,269 4.052,271 1,272 1,273 791,274 3.24,275 87.354,276 215.944,279 2.265,280 43.678,282 0.75,283 0.67,284 0.83,285 0.9,286 0.67,287 0.5,288 0.76,289 63,290 375,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.695,304 2.74,305 3.253,307 7.927,308 2.613,309 3.522,310 2.663,311 5.791,312 3.521,313 2.521,314 2.526,316 7.696,317 2.52,318 3.394,319 2.659,320 5.641,321 3.312,322 2.373,323 2.462,325 7.292,326 2.22,327 3.303,328 2.522,329 5.34,330 3.233,331 2.303,332 2.315,334 6.965,335 2.128,336 3.214,337 2.27,338 4.9,339 2.963,340 2.007,341 2.303,343 5.696,344 1.917,345 2.622,346 1.618,347 3.896,348 2.592,349 1.597,350 1.624,352 3.33,353 1.589,354 2.353,355 1.448,356 3.717,357 2.289,358 1.296,359 1.343,361 2.798,362 1.286,363 2.2,364 1.296,365 3.618,366 2,367 1,368 1.119,369 2.45,370 1,371 2.008,372 1.269,373 3.462,374 1.912,375 0.998,376 1,377 2.136,378 0.907,379 2,380 1,381 3.279,382 1.693,383 0.726,384 0.947,386 1.744,387 0.7,388 1.618,389 0.99,390 3.247,391 1.477,392 0.618,393 0.618,394 1.464,395 0.525,396 1.465,397 0.779,398 3.075,399 1.368,400 0.393,401 0.419,402 0.913,403 0.381,404 1.33,405 0.427,406 2.797,407 1.174,408 0.287,409 0.296,410 0.65,411 0.252,412 0.882,413 0.285,414 2.294,415 0.704,416 -0.162,417 -0.167,419 -0.368,420 -0.139,421 12.767,422 0.456,423 0.703,424 21.5,425 0.768,426 4,427 0.143,428 17.5,429 0.625,430 33.978,431 1.214,432 35.233,433 0.568,434 15.787,435 0.564,436 3.447,437 0.123,438 10.023,439 0.358,441 0.345,442 0.982,443 1,444 1.298,445 1.034,446 1.177,447 0.857,448 1.53,449 1.048,450 1.445,451 0.832,452 1.303,453 0.778,454 4} {0 CHEMBL1766482,1 3,2 0.022,3 0.966,4 0.116,5 0.125,6 0.329,7 0.071,8 7,9 -0.02,10 1.043,11 0.635,12 3,13 2.165,14 1.594,15 0.011,16 0.216,17 0.203,19 0.643,20 0.077,21 1.457,22 2.022,23 6,24 0.985,25 -0.036,26 -0.015,27 3,28 2.071,29 0.728,30 0.737,31 0.563,32 1.528,33 6,34 6,35 0.976,36 0.741,37 0.619,38 0.045,39 5,40 5,41 5,42 5,43 213.417,44 49.239,45 -8.441,46 0.025,47 6.85,48 1.938,49 3.901,50 0.015,51 0.379,52 1,53 0.732,54 1.985,55 3.869,56 0.3,57 2.014,58 0.949,60 0.694,61 0.017,62 2.313,63 0.054,64 1.823,65 0.673,66 0.556,67 1.463,68 0.15,69 0.163,70 1.794,71 0.033,72 2,73 3.859,74 1.507,75 15.655,76 1.795,77 3.221,78 110.975,79 6.188,80 0.167,81 4.271,82 4.411,83 3.626,84 3.65,85 5.28,86 3.613,87 4.866,88 5.068,89 3.949,90 4.069,91 5.769,92 3.989,93 5.252,94 5.512,95 4.089,96 4.213,97 6.359,98 4.101,99 5.307,100 5.58,101 3.984,102 4.176,103 6.428,104 4.046,105 5.189,106 5.477,107 3.766,108 4.077,109 6.18,110 3.922,111 5.047,112 5.345,113 3.717,114 3.975,115 5.933,116 3.831,117 4.938,118 5.227,119 3.734,120 3.881,121 5.92,122 3.758,123 4.838,124 5.128,125 3.599,126 3.796,127 5.771,128 3.664,129 0.161,130 0.897,131 17.366,132 6.307,133 27.895,134 9.059,135 0.236,136 1.378,137 30.986,138 9.919,139 44.185,140 15.277,141 1.047,142 1.573,143 45.982,144 12.233,145 164.75,146 19.729,147 1.341,148 1.521,149 48.896,150 11.826,151 190.615,152 19.469,153 0.967,154 1.377,155 42.558,156 10.759,157 135.083,158 17.826,159 0.605,160 1.274,161 36.469,162 9.323,163 78.654,164 15.818,165 0.702,166 1.179,167 33.269,168 8.093,169 76.906,170 13.972,171 0.614,172 1.076,173 30,174 7.46,175 62.325,176 12.787,177 47,178 39,179 0.245,180 0.461,181 0.809,182 0.861,183 3.406,184 1.098,185 -2.24,186 -2.28,187 -2.25,188 29.9,189 1,190 9,194 2,195 6,202 1,203 1,206 2,207 9,208 1,209 1,213 8,214 2,215 1,218 3,219 2,222 3,224 5,226 2,228 1,229 4,231 3,232 6,234 1,235 3,236 3,237 5,239 1,240 2,242 3,243 2,245 1,246 1597,247 19.355,248 19.355,249 19.355,250 19.355,251 19.355,252 18.761,253 16.125,254 11.922,255 19.649,256 14.695,257 14.695,258 14.695,259 14.695,260 14.695,261 13.763,262 19.479,263 5.648,264 15.282,265 4.559,266 3.238,267 1.097,268 0.78,269 4.071,271 1,272 1,273 923,274 4,275 96.355,276 114.271,279 2.656,280 44.047,282 0.75,283 0.5,284 0.67,285 0.9,286 0.5,288 0.62,289 65,290 454,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.694,304 2.74,305 3.253,307 7.927,308 2.611,309 3.395,310 2.663,311 5.791,312 3.313,313 2.373,314 2.468,316 7.696,317 2.22,318 3.303,319 2.659,320 5.64,321 3.233,322 2.303,323 2.316,325 7.292,326 2.128,327 3.219,328 2.277,329 4.9,330 2.994,331 2.027,332 2.303,334 5.698,335 1.965,336 2.914,337 1.912,338 3.919,339 2.887,340 1.897,341 1.917,343 3.815,344 1.871,345 2.682,346 1.677,347 3.89,348 2.654,349 1.659,350 1.684,352 3.301,353 1.649,354 2.357,355 1.45,356 3.671,357 2.31,358 1.315,359 1.349,361 2.638,362 1.308,363 2.222,364 1.296,365 3.618,366 1.967,367 1.03,368 1.149,369 2.407,370 0.961,371 2.012,372 1.293,373 3.35,374 1.811,375 0.843,376 0.947,377 1.786,378 0.813,379 1.868,380 1.01,381 3.256,382 1.674,383 0.703,384 0.846,386 1.517,387 0.68,388 1.618,389 0.877,390 3.071,391 1.477,392 0.618,393 0.618,394 1.464,395 0.525,396 1.401,397 0.729,398 2.854,399 1.339,400 0.359,401 0.373,402 0.749,403 0.348,404 1.327,405 0.393,406 2.434,407 1.179,408 0.288,409 0.296,410 0.577,411 0.255,412 0.913,413 0.288,414 2.238,415 0.831,416 -0.123,417 -0.127,419 -0.244,420 -0.112,421 13.267,422 0.457,423 0.634,424 21.5,425 0.741,426 4,427 0.138,428 17.5,429 0.603,430 35.83,431 1.236,432 37.133,433 0.554,434 15.961,435 0.55,436 3.447,437 0.119,438 10.505,439 0.362,441 0.294,442 0.989,443 1.054,444 1.379,445 1.053,446 1.254,447 0.871,448 1.56,449 1.068,450 1.468,451 0.854,452 1.323,453 0.809,454 4} {0 CHEMBL1766489,1 4,2 0.022,3 0.965,4 0.073,5 0.082,6 0.329,7 0.086,8 5,9 -0.021,10 1.039,11 0.657,12 3,13 2.015,14 1.387,15 0.011,16 0.166,17 0.155,18 1,19 0.665,20 0.063,21 1.464,22 2.021,23 4,24 0.988,25 -0.038,26 -0.019,27 3,28 2.062,29 0.76,30 0.77,31 0.563,32 1.528,33 6,34 6,35 0.983,36 0.755,37 0.666,38 0.043,39 5,40 6,41 6,42 6,43 256.1,44 57.922,45 -8.512,46 0.008,47 6.85,48 1.938,49 4.007,50 0.015,51 0.379,52 1,53 0.732,54 1.982,55 3.869,56 0.3,57 2.009,58 0.963,59 1,60 0.735,61 0.017,62 2.313,63 0.051,64 1.816,65 0.731,66 0.626,67 1.456,68 0.15,69 0.153,70 1.794,71 0.035,72 2,73 3.849,74 1.556,75 15.655,76 0.113,77 0.013,78 108.303,79 6.409,80 0.167,81 4.254,82 4.387,83 3.631,84 3.61,85 5.31,86 3.589,87 4.838,88 5.029,89 3.953,90 4.031,91 5.794,92 3.967,93 5.228,94 5.481,95 4.092,96 4.179,97 6.371,98 4.08,99 5.284,100 5.551,101 3.987,102 4.14,103 6.439,104 4.024,105 5.163,106 5.445,107 3.771,108 4.037,109 6.194,110 3.897,111 5.018,112 5.308,113 3.722,114 3.931,115 5.951,116 3.804,117 4.905,118 5.185,119 3.739,120 3.832,121 5.939,122 3.729,123 4.802,124 5.082,125 3.604,126 3.743,127 5.793,128 3.631,129 0.22,130 0.861,131 16.727,132 5.976,133 36.303,134 8.509,135 0.35,136 1.319,137 29.958,138 9.384,139 59.524,140 14.427,141 1.181,142 1.499,143 45.39,144 11.608,145 182.796,146 18.906,147 1.487,148 1.443,149 48.612,150 11.191,151 210.576,152 18.668,153 1.119,154 1.303,155 42.407,156 10.131,157 154.441,158 17.033,159 0.741,160 1.202,161 36.171,162 8.709,163 93.575,164 15.011,165 0.8,166 1.109,167 32.73,168 7.495,169 86.81,170 13.14,171 0.703,172 1.007,173 29.432,174 6.869,175 72.402,176 11.946,177 47,178 39,179 0.255,180 0.48,181 0.839,182 0.882,183 3.406,184 1.059,185 -0.37,186 -0.5,187 -0.66,188 29.2,190 8,194 3,195 6,202 1,203 1,206 2,207 7,208 1,209 1,212 1,213 6,214 2,215 1,216 1,218 3,219 2,220 1,222 3,224 3,226 2,228 2,229 2,231 3,232 6,234 2,235 1,236 3,237 5,239 2,242 3,243 2,246 1597,247 19.355,248 19.355,249 19.355,250 19.355,251 19.355,252 18.761,253 17.203,254 11.922,255 19.687,256 14.695,257 14.695,258 14.695,259 14.695,260 14.695,261 13.763,262 19.479,263 5.648,264 15.347,265 4.467,266 3.096,267 0.904,268 0.646,269 4.071,271 1,272 1,273 923,274 4,275 96.355,276 114.271,279 2.656,280 48.832,282 0.75,283 0.5,284 0.67,285 0.8,286 0.5,288 0.6,289 66,290 454,291 4.257,292 3.505,293 6.87,294 4.206,295 3.255,296 3.731,297 0.657,298 11.17,299 3.084,300 4.111,301 2.917,302 5.894,303 3.694,304 2.74,305 3.253,307 7.927,308 2.611,309 3.395,310 2.663,311 5.791,312 3.313,313 2.373,314 2.468,316 7.696,317 2.22,318 3.303,319 2.659,320 5.64,321 3.233,322 2.303,323 2.316,325 7.292,326 2.128,327 3.219,328 2.277,329 4.9,330 2.994,331 2.027,332 2.303,334 5.698,335 1.964,336 2.914,337 1.953,338 3.919,339 2.884,340 1.897,341 1.917,343 3.815,344 1.865,345 2.682,346 1.767,347 3.89,348 2.644,349 1.659,350 1.684,352 3.301,353 1.632,354 2.357,355 1.489,356 3.671,357 2.294,358 1.315,359 1.349,361 2.638,362 1.284,363 2.222,364 1.384,365 3.618,366 1.958,367 1.03,368 1.149,369 2.407,370 0.951,371 2.012,372 1.296,373 3.35,374 1.795,375 0.843,376 0.947,377 1.786,378 0.798,379 1.868,380 1.052,381 3.256,382 1.669,383 0.703,384 0.846,386 1.517,387 0.677,388 1.618,389 0.951,390 3.071,391 1.477,392 0.618,393 0.618,394 1.464,395 0.525,396 1.401,397 0.763,398 2.854,399 1.311,400 0.359,401 0.373,402 0.749,403 0.337,404 1.327,405 0.481,406 2.434,407 1.177,408 0.288,409 0.296,410 0.577,411 0.253,412 0.913,413 0.323,414 2.238,415 0.802,416 -0.123,417 -0.127,419 -0.244,420 -0.11,421 13.1,422 0.452,423 0.634,424 21.75,425 0.75,426 4,427 0.138,428 17.75,429 0.612,430 34.696,431 1.196,432 37.3,433 0.574,434 17.096,435 0.59,436 3.785,437 0.131,438 10.167,439 0.351,441 0.298,442 1.016,443 1.027,444 1.361,445 1.064,446 1.221,447 0.9,448 1.586,449 1.074,450 1.488,451 0.879,452 1.337,453 0.8,454 4} {0 CHEMBL1911831,1 2,2 0.026,3 0.902,4 -0.029,5 -0.005,6 0.338,7 -0.13,8 9,9 0.015,10 1.073,11 0.73,12 1,13 1.637,14 0.836,15 0.009,16 0.064,17 0.045,18 1,19 0.748,20 0.038,21 1.512,22 2.174,23 5,24 0.971,25 -0.027,26 -0.014,27 5,28 2.14,29 0.85,30 0.871,31 0.575,32 1.537,33 2,34 2,35 1.029,36 1.062,37 1.024,38 -0.034,39 3,40 4,41 4,42 4,43 170.733,44 39.252,45 -4.106,46 -0.082,47 7.314,48 1.949,49 4.855,50 0.019,51 0.381,52 1,53 0.731,54 2.049,55 4.15,56 0.298,57 2.045,58 1.025,59 8,60 0.979,61 0.026,62 0.814,63 0.01,64 1.847,65 1.202,66 1.309,67 1.537,68 0.182,69 0.169,70 1.794,71 0.004,72 2,73 3.872,74 1.57,75 20.238,76 2.017,77 4.069,78 164.062,79 6.765,80 0.25,81 4.564,82 4.688,83 4.115,84 4.029,85 5.565,86 3.978,87 5.159,88 5.351,89 4.402,90 4.441,91 6.24,92 4.359,93 5.5,94 5.73,95 4.559,96 4.651,97 6.554,98 4.536,99 5.615,100 5.855,101 4.554,102 4.688,103 6.695,104 4.56,105 5.625,106 5.877,107 4.411,108 4.637,109 6.667,110 4.491,111 5.547,112 5.819,113 4.239,114 4.528,115 6.527,116 4.351,117 5.414,118 5.685,119 4.093,120 4.415,121 6.351,122 4.236,123 5.348,124 5.619,125 3.984,126 4.311,127 6.294,128 4.154,129 0.171,130 1.276,131 25.28,132 8.836,133 36.387,134 12.048,135 0.597,136 2.017,137 43.018,138 14.467,139 94.339,140 20.421,141 0.992,142 2.523,143 63.134,144 19.971,145 146.96,146 28.002,147 1.135,148 2.661,149 71.91,150 21.518,151 186.142,152 30.254,153 1.148,154 2.563,155 72.681,156 20.967,157 192.841,158 30.078,159 1.161,160 2.312,161 66.767,162 19.706,163 176.035,164 28.244,165 0.892,166 2.056,167 61.198,168 18.071,169 137.401,170 25.284,171 0.891,172 1.871,173 53.739,174 15.106,175 147.038,176 22.475,177 86,178 60,179 0.236,180 0.519,181 0.893,182 0.9,183 3.764,184 1.118,185 -1.56,186 -1.63,187 -1.67,188 33.3,190 8,193 2,194 5,195 4,199 6,200 2,201 2,204 1,207 13,208 1,209 4,210 3,212 3,213 12,214 9,215 3,216 5,218 13,219 1,220 6,222 10,224 6,225 2,226 1,227 1,228 5,229 8,230 1,231 3,232 1,233 1,234 4,235 11,236 1,239 4,240 11,242 2,243 3,245 8,246 4036,247 27.725,248 27.725,249 27.725,250 27.725,251 27.725,252 26.052,253 26.576,254 16.585,255 28.234,256 21.585,257 21.585,258 21.585,259 21.585,260 21.585,261 18.855,262 27.823,263 7.711,264 22.48,265 4.922,266 3.039,267 0.55,268 0.506,269 4.442,273 1773,274 5.523,276 467.708,278 242.985,279 3.073,280 66.079,282 0.25,283 0.33,284 0.33,285 0.7,286 0.17,288 0.4,289 93,290 850,291 4.922,292 4.705,293 7.43,294 4.393,295 3.462,296 4.855,297 1.907,298 13.04,299 3.219,300 4.446,301 3.574,302 6.694,303 4.1,304 3.157,305 4.276,306 0.8,307 10.657,308 2.969,309 4.157,310 3.426,311 6.63,312 3.978,313 3.011,314 3.157,315 0.8,316 10.495,317 2.888,318 3.672,319 3.176,320 5.823,321 3.392,322 2.402,323 3.054,324 0.149,325 7.628,326 2.389,327 3.659,328 2.728,329 5.743,330 3.324,331 2.376,332 2.828,334 7.445,335 2.237,336 3.395,337 2.493,338 5.182,339 3.292,340 2.331,341 2.427,343 6.093,344 2.221,345 3.118,346 2.368,347 5.035,348 2.988,349 2.049,350 2.395,352 5.996,353 1.918,354 3.05,355 1.956,356 4.801,357 2.842,358 1.85,359 2.05,361 4.537,362 1.833,363 2.91,364 1.788,365 4.179,366 2.618,367 1.633,368 2.031,369 3.76,370 1.618,371 2.848,372 1.744,373 3.928,374 2.612,375 1.618,376 1.855,377 3.664,378 1.595,379 2.698,380 1.618,381 3.865,382 2.524,383 1.555,384 1.769,386 3.413,387 1.499,388 2.642,389 1.563,390 3.76,391 2.37,392 1.388,393 1.638,394 2.927,395 1.36,396 2.461,397 1.506,398 3.63,399 2.242,400 1.249,401 1.446,402 2.86,403 1.24,404 2.183,405 1.287,406 3.528,407 2.026,408 1.083,409 1.099,410 2.395,411 1.015,412 2.097,413 1.197,414 3.385,415 1.845,416 0.891,417 1.07,419 2.002,420 0.844,421 19.767,422 0.471,423 1.109,424 41,425 0.976,426 15,427 0.357,428 26,429 0.619,430 50.458,431 1.201,432 51.033,433 0.567,434 36.889,435 0.878,436 7.515,437 0.179,438 12.548,439 0.299,440 0.042,441 0.268,442 0.823,443 0.962,444 1.354,445 0.831,446 1.159,447 0.81,448 1.204,449 0.981,450 1.098,451 0.674,452 1.092,453 0.863,454 5.469} {0 CHEMBL1922579,1 4,2 0.019,3 0.945,4 0.077,5 0.075,6 0.327,7 0.058,8 4,9 0.003,10 1.036,11 0.735,12 3,13 1.465,14 0.832,15 0.011,16 0.183,17 0.185,18 1,19 0.739,20 0.099,21 1.429,22 2.038,23 4,24 0.948,25 -0.072,26 0.011,28 2.058,29 0.847,30 0.852,31 0.548,32 1.512,33 3,34 3,35 1.035,36 0.899,37 0.935,38 -0.086,39 3,40 4,41 4,42 4,43 170.733,44 38.399,45 -3.877,46 -0.003,47 6.63,48 1.861,49 4.15,50 0.015,51 0.3,52 2,53 0.748,54 1.945,55 3.668,56 0.306,57 1.976,58 0.94,59 2,60 0.938,61 0.024,62 2.561,63 -0.007,64 1.786,65 0.912,66 0.904,67 1.454,68 0.15,69 0.199,70 1.714,71 0.016,72 1,73 3.655,74 1.38,75 10.45,76 1.076,77 1.159,78 78.935,79 5.866,81 3.938,82 4.074,83 3.228,84 3.337,85 4.923,86 3.283,87 4.525,88 4.728,89 3.518,90 3.741,91 5.425,92 3.637,93 4.892,94 5.155,95 3.698,96 3.894,97 5.941,98 3.765,99 4.945,100 5.216,101 3.574,102 3.846,103 6.007,104 3.698,105 4.868,106 5.163,107 3.349,108 3.732,109 5.823,110 3.551,111 4.719,112 5.018,113 3.156,114 3.604,115 5.624,116 3.412,117 4.591,118 4.894,119 2.998,120 3.49,121 5.384,122 3.292,123 4.465,124 4.766,125 2.915,126 3.373,127 5.264,128 3.183,129 0.094,130 0.618,131 12.687,132 4.83,133 18.524,134 6.845,135 0.172,136 0.959,137 22.036,138 7.6,139 31.033,140 11.308,141 0.549,142 1.142,143 31.162,144 9.237,145 90.869,146 14.393,147 0.715,148 1.097,149 32.868,150 8.871,151 111.525,152 14.116,153 0.663,154 0.981,155 29.739,156 8.061,157 90.244,158 12.899,159 0.485,160 0.851,161 25.251,162 7.185,163 72.649,164 11.382,165 0.327,166 0.753,167 21.906,168 6.454,169 47.772,170 10.162,171 0.276,172 0.669,173 19.318,174 5.691,175 40.644,176 8.972,177 37,178 25,179 0.245,180 0.497,181 0.905,182 0.92,183 3.055,184 1.156,185 -2.55,186 -2.58,187 -2.51,188 30.6,189 1,190 6,194 2,195 4,197 1,198 1,207 7,212 4,213 5,216 6,220 3,224 4,227 1,228 3,229 3,234 5,235 2,239 5,240 2,245 2,246 572,247 13.38,248 13.38,249 13.38,250 13.38,251 13.38,252 13.173,253 12.569,254 8.344,255 13.544,256 9.719,257 9.719,258 9.719,259 9.719,260 9.719,261 9.309,262 14.551,263 3.834,264 10.055,265 4.234,266 2.807,267 0.505,268 0.424,269 3.692,271 1,272 1,273 409,274 3.391,276 75.924,279 1.605,280 30.519,282 1,283 1,284 0.83,285 1,286 1,287 1,288 0.98,289 44.5,290 209,291 4.264,292 3.54,293 6.659,294 4.109,295 3.149,296 3.445,297 1.177,298 10.472,299 3.016,300 3.498,301 2.866,302 5.828,303 3.359,304 2.405,305 2.543,306 0.657,307 7.699,308 2.287,309 3.22,310 2.493,311 5.259,312 3.035,313 2.081,314 2.232,315 0.497,316 6.184,317 1.976,318 2.875,319 1.912,320 3.941,321 2.865,322 1.87,323 1.875,325 3.747,326 1.86,327 2.555,328 1.71,329 3.785,330 2.531,331 1.545,332 1.552,334 3.085,335 1.522,336 2.135,337 1.516,338 3.458,339 2.077,340 1.119,341 1.127,343 2.301,344 1.067,345 1.844,346 1.191,347 3.076,348 1.769,349 0.843,350 0.844,352 1.623,353 0.773,354 1.556,355 1.04,356 3.019,357 1.422,358 0.474,359 0.484,361 0.81,362 0.445,363 1.375,364 0.715,365 2.6,366 1.146,367 0.288,368 0.298,369 0.635,370 0.245,371 1.175,372 0.445,373 2.311,374 1.008,375 0.079,376 0.085,377 0.128,378 0.072,379 0.706,380 -0.082,381 1.906,382 0.643,383 -0.308,384 -0.311,386 -0.527,387 -0.292,388 0.229,389 -0.483,390 1.58,391 0.18,392 -0.785,393 -0.789,394 -1.514,395 -0.754,397 -0.715,398 1.503,399 -0.137,400 -1.08,401 -1.117,402 -2.396,403 -1.003,404 -0.291,405 -0.847,406 1.249,407 -0.403,408 -1.292,409 -1.293,410 -2.915,411 -1.147,412 -0.399,413 -1.012,414 1.204,415 -0.465,416 -1.408,417 -1.41,419 -3.265,420 -1.305,421 9.233,422 0.462,423 0.387,424 12.5,425 0.625,426 1,427 0.05,428 11.5,429 0.575,430 23.435,431 1.172,432 26.167,433 0.534,434 8.304,435 0.415,436 1.995,437 0.1,438 7.618,439 0.381,441 0.271,442 1.069,443 1.147,444 1.364,445 1.094,446 1.279,447 0.895,448 1.473,449 1.136,450 1.416,451 0.873,452 1.328,453 0.715,454 5.347} {0 CHEMBL205982,1 1,2 0.03,3 0.887,4 -0.015,5 0.013,6 0.354,7 -0.131,8 8,9 0.015,10 1.069,11 0.744,12 1,13 1.437,14 0.764,15 0.009,16 0.088,17 0.067,18 1,19 0.766,20 0.032,21 1.527,22 2.174,23 4,24 0.991,25 -0.035,26 -0.047,27 4,28 2.14,29 0.851,30 0.876,31 0.585,32 1.58,33 2,34 2,35 1.034,36 1.031,37 0.997,38 -0.044,39 3,40 4,41 4,42 4,43 170.733,44 39.24,45 -4.086,46 -0.142,47 7.281,48 1.954,49 4.713,50 0.023,51 0.471,52 1,53 0.732,54 2.049,55 4.392,56 0.289,57 2.045,58 1.087,59 6,60 0.985,61 0.029,62 0.881,63 0.029,64 1.848,65 1.296,66 1.421,67 1.506,68 0.194,69 0.187,70 1.782,71 0.006,72 2,73 3.849,74 1.6,75 14.588,76 1.475,77 2.177,78 132.603,79 6.982,80 0.306,81 4.342,82 4.457,83 3.944,84 3.817,85 5.359,86 3.769,87 4.93,88 5.111,89 4.241,90 4.235,91 6.052,92 4.165,93 5.266,94 5.477,95 4.42,96 4.461,97 6.371,98 4.357,99 5.412,100 5.641,101 4.413,102 4.507,103 6.531,104 4.385,105 5.424,106 5.669,107 4.247,108 4.446,109 6.498,110 4.302,111 5.327,112 5.596,113 4.041,114 4.313,115 6.33,116 4.13,117 5.16,118 5.428,119 3.855,120 4.166,121 6.104,122 3.985,123 5.072,124 5.336,125 3.697,126 4.032,127 6.05,128 3.874,129 0.172,130 1.017,131 20.333,132 7.046,133 36.076,134 9.352,135 0.533,136 1.626,137 34.113,138 11.483,139 86.116,140 15.82,141 0.868,142 2.065,143 50.403,144 16.374,145 126.118,146 22.228,147 1.017,148 2.218,149 59.601,150 18.101,151 164.457,152 24.716,153 1.037,154 2.126,155 60.731,156 17.623,157 172.182,158 24.618,159 1.037,160 1.875,161 55.068,162 16.378,163 154.281,164 22.881,165 0.709,166 1.615,167 49.641,168 14.484,169 113.963,170 19.73,171 0.805,172 1.429,173 42.008,174 11.509,175 130.903,176 16.774,177 69,178 51,179 0.253,180 0.543,181 0.883,182 0.892,183 3.56,184 1.103,185 -1.48,186 -1.56,187 -1.61,188 33.8,190 4,193 2,194 4,195 4,199 6,200 2,201 2,207 10,208 1,209 3,210 2,212 1,213 10,214 8,215 3,216 3,218 11,219 1,220 4,222 8,224 4,225 2,226 1,227 1,228 5,229 5,231 2,232 1,234 4,235 7,236 1,239 4,240 8,241 2,242 1,245 6,246 2044,247 22.327,248 22.327,249 22.327,250 22.327,251 22.327,252 20.81,253 20.106,254 13.026,255 22.8,256 17.619,257 17.619,258 17.619,259 17.619,260 17.619,261 15.191,262 22.339,263 5.974,264 18.481,265 4.55,266 2.715,267 0.556,268 0.5,269 4.236,272 1,273 1038,274 4.637,276 336.214,278 173.886,279 2.073,280 54.729,282 1,283 0.5,284 0.83,285 1,286 0.67,288 0.71,289 75.5,290 496,291 4.922,292 4.705,293 7.43,294 4.393,295 3.462,296 4.855,297 0.8,298 13.04,299 3.219,300 4.446,301 3.426,302 6.694,303 4.1,304 3.157,305 4.276,306 0.8,307 10.657,308 2.969,309 4.157,310 3.176,311 6.63,312 3.978,313 3.011,314 3.157,316 10.495,317 2.888,318 3.672,319 2.728,320 5.823,321 3.327,322 2.396,323 3.054,325 7.628,326 2.238,327 3.396,328 2.493,329 5.743,330 3.292,331 2.331,332 2.427,334 7.445,335 2.222,336 3.118,337 2.369,338 5.182,339 2.996,340 2.054,341 2.396,343 5.997,344 1.932,345 3.054,346 1.926,347 4.801,348 2.781,349 1.801,350 2.055,352 4.537,353 1.757,354 2.906,355 1.712,356 4.179,357 2.618,358 1.618,359 2.03,361 3.745,362 1.618,363 2.794,364 1.618,365 3.946,366 2.515,367 1.551,368 1.802,369 3.627,370 1.489,371 2.698,372 1.556,373 3.783,374 2.299,375 1.33,376 1.764,377 2.915,378 1.286,379 2.369,380 1.366,381 3.73,382 2.242,383 1.248,384 1.362,386 2.855,387 1.24,388 2.181,389 1.263,390 3.496,391 1.91,392 0.987,393 1.079,394 2.15,395 0.903,396 1.995,397 1.156,398 3.325,399 1.767,400 0.796,401 0.979,402 1.907,403 0.769,404 1.635,405 0.984,406 3.182,407 1.53,408 0.597,409 0.613,410 1.197,411 0.551,412 1.41,413 0.717,414 2.996,415 1.274,416 0.394,417 0.399,419 0.865,420 0.343,421 16.033,422 0.472,423 1.003,424 34.75,425 1.022,426 13.5,427 0.397,428 21.25,429 0.625,430 37.856,431 1.113,432 40.967,433 0.577,434 30.502,435 0.897,436 6.502,437 0.191,438 9.666,439 0.284,440 0.052,441 0.299,442 0.845,443 0.943,444 1.328,445 0.9,446 1.116,447 0.865,448 1.137,449 0.957,450 1.018,451 0.718,452 1.018,453 0.831,454 5.824} {0 CHEMBL408500,1 4,2 0.019,3 0.955,4 0.094,5 0.096,6 0.326,7 -0.077,8 5,9 -0.001,10 1.017,11 0.664,12 1,13 1.905,14 1.127,15 0.011,16 0.203,17 0.146,18 1,19 0.664,20 0.06,21 1.421,22 2.048,23 4,24 0.952,25 -0.07,26 0.01,27 1,28 2.067,29 0.801,30 0.801,31 0.547,32 1.504,33 2,34 2,35 1.058,36 0.912,37 0.891,38 -0.045,39 3,40 4,41 4,42 4,43 170.733,44 38.526,45 -3.628,46 0.002,47 6.665,48 1.861,49 3.767,50 0.015,51 0.3,52 2,53 0.748,54 1.947,55 3.676,56 0.307,57 1.977,58 0.93,59 3,60 0.898,61 0.024,62 2.561,63 -0.012,64 1.78,65 0.883,66 0.871,67 1.647,68 0.15,69 0.199,70 1.714,71 0.029,72 1,73 3.663,74 1.355,75 10.4,76 1.706,77 2.909,78 78.747,79 5.676,81 3.974,82 4.113,83 3.241,84 3.356,85 4.913,86 3.296,87 4.588,88 4.803,89 3.534,90 3.768,91 5.416,92 3.658,93 4.973,94 5.243,95 3.715,96 3.952,97 5.954,98 3.809,99 5.037,100 5.316,101 3.618,102 3.948,103 6.013,104 3.782,105 5.004,106 5.302,107 3.369,108 3.844,109 5.901,110 3.646,111 4.843,112 5.155,113 3.175,114 3.685,115 5.697,116 3.472,117 4.662,118 4.974,119 3.008,120 3.538,121 5.407,122 3.326,123 4.525,124 4.834,125 2.925,126 3.418,127 5.276,128 3.216,129 0.091,130 0.637,131 13.395,132 4.946,133 15.306,134 7.178,135 0.201,136 0.993,137 23.551,138 7.666,139 27.356,140 11.763,141 0.737,142 1.194,143 33.598,144 9.68,145 89.42,146 15.223,147 0.715,148 1.178,149 35.172,150 9.845,151 95.994,152 15.634,153 0.637,154 1.054,155 32.986,156 9.069,157 88.633,158 14.524,159 0.527,160 0.898,161 27.565,162 7.81,163 73.321,164 12.485,165 0.335,166 0.773,167 22.807,168 6.68,169 42.793,170 10.643,171 0.28,172 0.684,173 19.985,174 5.863,175 35.568,176 9.342,177 37,178 25,179 0.239,180 0.41,181 0.882,182 0.914,183 3.055,184 1.201,185 -2.7,186 -2.71,187 -2.64,188 29.4,189 1,190 7,194 3,195 4,207 7,209 1,213 6,214 1,215 3,218 1,219 1,222 1,224 3,227 1,228 4,229 2,231 1,234 4,235 1,236 1,239 4,242 1,246 574,247 13.38,248 13.38,249 13.38,250 13.38,251 13.38,252 13.38,253 9.133,254 8.355,255 13.589,256 9.729,257 9.729,258 9.729,259 9.729,260 9.729,261 9.729,262 11.239,263 3.831,264 10.153,265 4.317,266 3.349,267 0.672,268 0.485,269 3.692,270 1,271 1,272 1,273 407,274 3.391,276 75.924,279 1.56,280 29.461,281 1,282 1,283 1,284 0.83,285 0.8,286 1,287 1,288 0.95,289 44.5,290 208,291 4.157,292 3.426,293 6.694,294 4.1,295 3.157,296 3.157,297 0.8,298 10.657,299 2.969,300 3.396,301 2.728,302 5.823,303 3.327,304 2.396,305 2.396,307 7.628,308 2.223,309 3.055,310 2.369,311 5.182,312 2.999,313 2.055,314 2.055,316 5.997,317 1.944,318 2.867,319 1.886,320 3.955,321 2.858,322 1.867,323 1.867,325 3.75,326 1.837,327 2.547,328 1.633,329 3.795,330 2.538,331 1.547,332 1.547,334 3.112,335 1.53,336 2.152,337 1.452,338 3.452,339 2.12,340 1.152,341 1.152,343 2.378,344 1.111,345 1.877,346 1.179,347 3.186,348 1.814,349 0.877,350 0.877,352 1.636,353 0.814,354 1.514,355 1.002,356 2.953,357 1.439,358 0.514,359 0.514,361 1.009,362 0.466,363 1.322,364 0.514,365 2.46,366 1.236,367 0.322,368 0.322,369 0.597,370 0.294,371 0.823,372 0.344,373 2.436,374 0.771,375 -0.177,376 -0.177,377 -0.288,378 -0.16,379 0.76,380 -0.059,381 1.892,382 0.636,383 -0.24,384 -0.24,386 -0.446,387 -0.218,388 0.303,389 -0.509,390 1.728,391 0.254,392 -0.697,393 -0.697,394 -1.374,395 -0.659,396 -0.057,397 -0.763,398 1.437,399 -0.1,400 -1.057,401 -1.057,402 -2.193,403 -1.002,404 -0.296,405 -0.997,406 1.263,407 -0.416,408 -1.296,409 -1.296,410 -2.904,411 -1.143,412 -0.442,413 -1.179,414 1.208,415 -0.478,416 -1.442,417 -1.442,419 -3.275,420 -1.348,421 9.233,422 0.462,423 0.387,424 11.75,425 0.588,428 11.75,429 0.588,430 24.699,431 1.235,432 26.767,433 0.525,434 7.107,435 0.355,436 1.676,437 0.084,438 7.937,439 0.397,441 0.26,442 1.049,443 1.173,444 1.492,445 1.073,446 1.372,447 0.925,448 1.517,449 1.167,450 1.424,451 0.851,452 1.339,453 0.761,454 4} {0 CHEMBL469844,2 0.027,4 -0.073,5 -0.049,6 0.38,7 0.038,9 0.463,10 1.107,11 0.727,12 2,13 1.25,14 1.083,16 0.112,17 0.059,18 2,19 0.727,20 0.006,21 1.512,22 1.82,25 -0.152,26 0.773,28 1.81,29 0.764,30 0.764,31 0.571,32 1.631,33 5,34 2,35 1.04,36 1.16,37 0.904,38 -0.094,39 2,40 4,41 4,42 4,43 170.733,44 35.655,45 -3.029,46 0.813,47 6.144,48 1.801,49 3.335,51 0.455,52 2,53 0.766,54 1.827,55 4.222,56 0.286,57 1.819,60 0.896,61 0.014,62 1.292,63 0.265,64 1.573,67 1.589,68 0.227,69 0.282,70 1.61,71 0.26,72 1,73 3.167,74 1.601,75 4.636,76 -2.44,77 5.954,78 36.574,79 6.8,81 3.305,82 3.417,83 2.7,84 2.568,85 4.487,86 2.598,87 3.85,88 4.006,89 3.047,90 2.99,91 4.943,92 2.982,93 4.234,94 4.46,95 3.186,96 3.095,97 5.525,98 3.051,99 4.236,100 4.481,101 2.842,102 2.897,103 5.573,104 2.822,105 3.916,106 4.198,107 2.256,108 2.42,109 5.29,110 2.283,111 3.298,112 3.61,113 1.371,114 1.683,115 4.625,116 1.507,117 2.177,118 2.539,119 0.236,120 0.796,121 2.944,122 0.584,123 0.635,124 0.899,125 0.007,126 0.135,127 0.693,128 0.067,129 0.184,130 0.278,131 6.231,132 1.931,133 32.863,134 2.826,135 0.315,136 0.428,137 11,138 2.977,139 56.971,140 4.77,141 0.699,142 0.434,143 17.212,144 3.471,145 95.447,146 6.117,147 0.837,148 0.319,149 17.863,150 2.804,151 134.138,152 5.44,153 0.697,154 0.175,155 13.242,156 1.777,157 110.079,158 3.716,159 0.411,160 0.07,161 7.213,162 0.754,163 62.674,164 1.767,165 0.099,166 0.019,167 2.133,168 0.225,169 13.875,170 0.566,171 0.008,172 0.002,173 0.232,174 0.031,175 0.986,176 0.078,177 21,178 15,179 0.349,180 0.582,181 0.764,182 0.764,183 2.525,184 0.966,185 0.89,186 0.69,187 0.41,188 25,194 2,195 4,227 1,246 65,247 7.224,248 7.224,249 7.224,250 7.224,251 7.224,252 7.224,253 7.488,254 4.067,255 7.373,256 5.224,257 5.224,258 5.224,259 5.224,260 5.224,261 5.224,262 11.08,263 1.693,264 5.549,265 2.984,266 1.917,267 1.083,268 1.083,269 3.101,272 1,273 96,274 2,275 29.567,279 0.76,280 23.69,282 1,283 0.67,284 0.83,285 0.9,286 1,287 1,288 0.91,289 26.5,290 51,291 4.123,292 3.364,293 6.601,294 4.073,295 3.123,296 3.123,297 0.4,298 10.322,299 2.959,300 3.115,301 2.349,302 5.444,303 3.071,304 2.115,305 2.115,307 6.53,308 2.015,309 2.644,310 2.047,311 4.712,312 2.56,313 1.644,314 1.644,316 4.619,317 1.497,318 1.618,319 1.296,320 3.075,321 1.477,322 0.618,323 0.618,325 1.081,326 0.525,327 1.46,328 1.119,329 2.777,330 1.318,331 0.46,332 0.46,334 0.671,335 0.391,336 0.746,337 0.452,338 2.179,339 0.573,340 -0.254,341 -0.254,343 -0.398,344 -0.21,346 -0.579,347 1.763,348 -0.1,349 -1,350 -1,352 -2.308,353 -0.891,354 -0.364,355 -1.005,356 1.262,357 -0.474,358 -1.364,359 -1.364,361 -3.383,362 -1.216,363 -0.618,364 -1.436,365 1.23,366 -0.677,367 -1.618,368 -1.618,369 -4.446,370 -1.525,371 -0.861,372 -1.541,373 0.501,374 -0.877,375 -1.861,376 -1.861,377 -5.767,378 -1.705,379 -0.863,380 -1.827,381 0.457,382 -0.944,383 -1.863,384 -1.863,385 -0.4,386 -6.921,387 -1.84,421 4.733,422 0.43,423 0.298,424 7,425 0.636,428 7,429 0.636,430 9.204,431 0.837,432 15.067,433 0.628,434 5.014,435 0.456,436 1.561,437 0.142,438 3.641,439 0.331,441 0.423,442 1.154,443 1.021,444 1.36,445 1.148,446 1.15,447 1.005,448 1.772,449 1.075,450 1.545,451 0.984,452 1.341,453 0.756,454 6.108}