@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL6129 @attribute molecule_id {CHEMBL1766813,CHEMBL1835919,CHEMBL2036730,CHEMBL2178953,CHEMBL2205735,CHEMBL2207794,CHEMBL2207795,CHEMBL2207796,CHEMBL2207797,CHEMBL2207798,CHEMBL2207799,CHEMBL2207800,CHEMBL2207801,CHEMBL2207802,CHEMBL2207803,CHEMBL2207804,CHEMBL2207805,CHEMBL2207806,CHEMBL2207807,CHEMBL2207808,CHEMBL2207809,CHEMBL2207810,CHEMBL2207811,CHEMBL2207812,CHEMBL243796,CHEMBL473384,CHEMBL473967} @attribute ATSC2s numeric @attribute CATS2D_06_DA numeric @attribute CATS2D_08_LL numeric @attribute Eig01_EA.dm. numeric @attribute MATS6s numeric @attribute MATS8e numeric @attribute Mi numeric @attribute SM03_EA.dm. numeric @attribute SM04_EA.dm. numeric @attribute SM05_EA.dm. numeric @attribute SM06_EA.dm. numeric @attribute SM07_EA.dm. numeric @attribute SM08_EA.dm. numeric @attribute SM09_EA.dm. numeric @attribute SM10_EA.dm. numeric @attribute SM11_EA.dm. numeric @attribute SM12_EA.dm. numeric @attribute SM13_EA.dm. numeric @attribute SM14_EA.dm. numeric @attribute SM15_EA.dm. numeric @attribute SpDiam_EA.dm. numeric @attribute SpMaxA_EA.dm. numeric @attribute SpMax_EA.dm. numeric @attribute C. numeric @attribute SpAD_EA.dm. numeric @attribute ATSC5e numeric @attribute GATS3m numeric @attribute MATS3m numeric @attribute piPC09 numeric @attribute piPC10 numeric @attribute SdssC numeric @attribute SssO numeric @attribute ATSC3s numeric @attribute ATSC5s numeric @attribute CATS2D_04_AA numeric @attribute CATS2D_04_DA numeric @attribute CATS2D_07_DL numeric @attribute D.Dtr09 numeric @attribute DELS numeric @attribute Eig01_EA.bo. numeric @attribute MATS1m numeric @attribute MATS4e numeric @attribute MATS6e numeric @attribute NaaaC numeric @attribute NaaNH numeric @attribute nHAcc numeric @attribute nImidazoles numeric @attribute nR09 numeric @attribute PCD numeric @attribute piPC04 numeric @attribute P_VSA_LogP_4 numeric @attribute P_VSA_s_6 numeric @attribute P_VSA_v_2 numeric @attribute SaaaC numeric @attribute SAacc numeric @attribute SaaCH numeric @attribute SaaNH numeric @attribute SM02_EA.dm. numeric @attribute SM06_EA.bo. numeric @attribute SM08_EA.bo. numeric @attribute SM09_EA.bo. numeric @attribute SM10_EA.bo. numeric @attribute SM11_AEA.ri. numeric @attribute SM11_EA.bo. numeric @attribute SM12_EA.bo. numeric @attribute SM13_EA.bo. numeric @attribute SM14_EA.bo. numeric @attribute SM15_EA.bo. numeric @attribute SpDiam_EA.bo. numeric @attribute SpMAD_EA.dm. numeric @attribute SpMax1_Bh.e. numeric @attribute SpMax1_Bh.i. numeric @attribute SpMax1_Bh.m. numeric @attribute SpMax3_Bh.e. numeric @attribute SpMax3_Bh.p. numeric @attribute SpMax3_Bh.s. numeric @attribute SpMax3_Bh.v. numeric @attribute SpMax5_Bh.s. numeric @attribute SpMax6_Bh.s. numeric @attribute SpMax7_Bh.s. numeric @attribute SpMax_EA.bo. numeric @attribute GATS2e numeric @attribute GATS2m numeric @attribute GNar numeric @attribute HNar numeric @attribute JGI2 numeric @attribute PDI numeric @attribute X0A numeric @attribute ATSC6s numeric @attribute JGI6 numeric @attribute N.075 numeric @attribute NaaN numeric @attribute P_VSA_MR_7 numeric @attribute SaaN numeric @attribute TIE numeric @attribute AAC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute BIC0 numeric @attribute BIC1 numeric @attribute Eig09_AEA.ri. numeric @attribute Eig09_EA.ri. numeric @attribute Hypertens.80 numeric @attribute IC0 numeric @attribute Neoplastic.80 numeric @attribute SM07_EA.bo. numeric @attribute SpMax4_Bh.s. numeric @attribute SpMax6_Bh.i. numeric @attribute SpMax6_Bh.p. numeric @attribute SpMin4_Bh.p. numeric @attribute SpMin4_Bh.s. numeric @attribute SpMin6_Bh.e. numeric @attribute SpMin6_Bh.i. numeric @attribute SpMin6_Bh.m. numeric @attribute SpMin6_Bh.v. numeric @attribute GATS4s numeric @attribute GATS5p numeric @attribute MAXDN numeric @attribute SpMax1_Bh.s. numeric @attribute MATS4p numeric @attribute MATS5p numeric @attribute ATSC1s numeric @attribute JGI8 numeric @attribute LOC numeric @attribute MATS8s numeric @attribute Mp numeric @attribute P_VSA_m_3 numeric @attribute SpMax2_Bh.s. numeric @attribute SpMax8_Bh.s. numeric @attribute TPSA.NO. numeric @attribute BAC numeric @attribute Eta_sh_p numeric @attribute SPI numeric @attribute CIC1 numeric @attribute Eig11_AEA.ri. numeric @attribute Eig11_EA numeric @attribute Eig11_EA.ri. numeric @attribute MATS1e numeric @attribute nC numeric @attribute piPC02 numeric @attribute piPC03 numeric @attribute Psi_e_A numeric @attribute Psi_i_A numeric @attribute P_VSA_MR_1 numeric @attribute SIC1 numeric @attribute SM02_EA.bo. numeric @attribute SM04_EA.bo. numeric @attribute SM05_AEA.dm. numeric @attribute SM05_EA.bo. numeric @attribute SpMin2_Bh.e. numeric @attribute SpMin2_Bh.i. numeric @attribute SpMin3_Bh.s. numeric @attribute GATS5i numeric @attribute GATS4e numeric @attribute Eig10_EA.bo. numeric @attribute Eig11_AEA.bo. numeric @attribute Eig11_EA.bo. numeric @attribute Eig15_AEA.ed. numeric @attribute Eta_alpha_A numeric @attribute piID numeric @attribute piPC05 numeric @attribute piPC06 numeric @attribute piPC07 numeric @attribute piPC08 numeric @attribute SNar numeric @attribute SpMax2_Bh.e. numeric @attribute SpMax2_Bh.i. numeric @attribute SpMax2_Bh.m. numeric @attribute SpMax2_Bh.p. numeric @attribute SpMax2_Bh.v. numeric @attribute SpMin7_Bh.i. numeric @attribute SpMin7_Bh.p. numeric @attribute Vindex numeric @attribute Wap numeric @attribute Xindex numeric @attribute Xt numeric @attribute Yindex numeric @attribute CIC2 numeric @attribute nHet numeric @attribute SIC2 numeric @attribute X2Av numeric @attribute MATS2e numeric @attribute BIC2 numeric @attribute MATS1s numeric @attribute GATS2s numeric @attribute SssCH2 numeric @attribute CIC0 numeric @attribute Eig07_AEA.ri. numeric @attribute Eig07_EA numeric @attribute Eig09_EA numeric @attribute Eig12_AEA.dm. numeric @attribute nCrt numeric @attribute nCt numeric @attribute SIC0 numeric @attribute SM03_AEA.dm. numeric @attribute SM15_AEA.bo. numeric @attribute SpMin7_Bh.v. numeric @attribute ATS1p numeric @attribute ATS1v numeric @attribute ATS2p numeric @attribute ATS2v numeric @attribute ATS3i numeric @attribute ATSC2p numeric @attribute ATSC3p numeric @attribute ATSC3v numeric @attribute C.003 numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_02_LL numeric @attribute D.Dtr08 numeric @attribute Eig01_AEA.ed. numeric @attribute Eig01_EA.ed. numeric @attribute Eig07_AEA.ed. numeric @attribute Eig07_EA.ed. numeric @attribute Eig07_EA.ri. numeric @attribute Eig08_AEA.ed. numeric @attribute Eig08_AEA.ri. numeric @attribute Eig08_EA numeric @attribute Eig08_EA.ed. numeric @attribute Eig08_EA.ri. numeric @attribute Eig09_AEA.bo. numeric @attribute Eig09_AEA.ed. numeric @attribute Eig09_EA.ed. 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.ed. numeric @attribute Eig10_EA.ri. numeric @attribute Eig11_AEA.dm. numeric @attribute Eig14_AEA.ed. numeric @attribute Eta_epsi_A numeric @attribute H.046 numeric @attribute Me numeric @attribute MPC04 numeric @attribute MPC06 numeric @attribute MPC07 numeric @attribute MPC08 numeric @attribute nCIC numeric @attribute nCIR numeric @attribute NNRS numeric @attribute nR08 numeric @attribute NsssCH numeric @attribute Psi_i_1 numeric @attribute Rbrid numeric @attribute RCI numeric @attribute RFD numeric @attribute SM02_AEA.dm. numeric @attribute SM02_AEA.ri. numeric @attribute SM03_AEA.ri. numeric @attribute SM04_AEA.dm. numeric @attribute SM04_AEA.ri. numeric @attribute SM05_AEA.ri. numeric @attribute SM10_AEA.dm. numeric @attribute SpMax1_Bh.p. numeric @attribute SpMax1_Bh.v. numeric @attribute SpMax7_Bh.m. numeric @attribute SpMax7_Bh.p. numeric @attribute SpMax7_Bh.v. numeric @attribute SpMax8_Bh.e. numeric @attribute SpMax8_Bh.m. numeric @attribute SpMax8_Bh.p. numeric @attribute SpMax8_Bh.v. numeric @attribute SpMax_AEA.ed. numeric @attribute SpMax_EA.ed. numeric @attribute SpMin1_Bh.e. numeric @attribute SpMin1_Bh.i. numeric @attribute SpMin1_Bh.m. numeric @attribute SpMin1_Bh.p. numeric @attribute SpMin1_Bh.s. numeric @attribute SpMin1_Bh.v. numeric @attribute SpMin3_Bh.e. numeric @attribute SpMin3_Bh.i. numeric @attribute SpMin3_Bh.m. numeric @attribute SpMin3_Bh.p. numeric @attribute SpMin3_Bh.v. numeric @attribute SpMin5_Bh.s. numeric @attribute SpMin6_Bh.s. numeric @attribute SpMin7_Bh.e. numeric @attribute SpMin7_Bh.s. numeric @attribute SpMin8_Bh.e. numeric @attribute SpMin8_Bh.i. numeric @attribute SsssCH numeric @attribute SssssC numeric @attribute TPC numeric @attribute TRS numeric @attribute X1Kup numeric @attribute X1MulPer numeric @attribute X1Per numeric @attribute X1v numeric @attribute X4 numeric @attribute X4Av numeric @attribute X4sol numeric @attribute X4v numeric @attribute X5 numeric @attribute X5Av numeric @attribute X5sol numeric @attribute X5v numeric @attribute GATS4p numeric @attribute MATS3p numeric @attribute SpMax8_Bh.i. numeric @attribute SpMin8_Bh.p. numeric @attribute SpMin8_Bh.v. numeric @attribute SpMax7_Bh.e. numeric @attribute SpMax7_Bh.i. numeric @attribute SpMax6_Bh.v. numeric @attribute AECC numeric @attribute AMR numeric @attribute AMW numeric @attribute ARR numeric @attribute ATS1e numeric @attribute ATS1i numeric @attribute ATS1m numeric @attribute ATS1s numeric @attribute ATS2e numeric @attribute ATS2i numeric @attribute ATS2m numeric @attribute ATS2s numeric @attribute ATS3e 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 ATSC1v numeric @attribute ATSC2e numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2v numeric @attribute ATSC3e numeric @attribute ATSC3i numeric @attribute ATSC3m numeric @attribute ATSC4e numeric @attribute ATSC4i numeric @attribute ATSC4m numeric @attribute ATSC4p numeric @attribute ATSC4s numeric @attribute ATSC4v numeric @attribute ATSC5i numeric @attribute ATSC5m numeric @attribute ATSC5p numeric @attribute ATSC5v numeric @attribute ATSC6e numeric @attribute ATSC6i numeric @attribute ATSC6m numeric @attribute ATSC6p 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 BBI numeric @attribute BIC3 numeric @attribute BIC4 numeric @attribute BIC5 numeric @attribute BID numeric @attribute BLI numeric @attribute BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute C.001 numeric @attribute C.002 numeric @attribute C.004 numeric @attribute C.005 numeric @attribute C.006 numeric @attribute C.008 numeric @attribute C.011 numeric @attribute C.013 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.027 numeric @attribute C.028 numeric @attribute C.029 numeric @attribute C.030 numeric @attribute C.033 numeric @attribute C.034 numeric @attribute C.039 numeric @attribute C.040 numeric @attribute C.043 numeric @attribute C.044 numeric @attribute CATS2D_00_DD numeric @attribute CATS2D_00_DP numeric @attribute CATS2D_00_PP numeric @attribute CATS2D_01_AA numeric @attribute CATS2D_01_AN numeric @attribute CATS2D_01_DN numeric @attribute CATS2D_01_NL numeric @attribute CATS2D_02_AA numeric @attribute CATS2D_02_AL numeric @attribute CATS2D_02_AP numeric @attribute CATS2D_02_DA numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_02_NL numeric @attribute CATS2D_02_PL numeric @attribute CATS2D_03_AA numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_AP numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_03_LL numeric @attribute CATS2D_03_NL numeric @attribute CATS2D_03_PL numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_AN numeric @attribute CATS2D_04_AP numeric @attribute CATS2D_04_DD numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_04_NL numeric @attribute CATS2D_04_PL numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_AL numeric @attribute CATS2D_05_AP numeric @attribute CATS2D_05_DA numeric @attribute CATS2D_05_DD numeric @attribute CATS2D_05_DL numeric @attribute CATS2D_05_DN numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_05_NL numeric @attribute CATS2D_05_PL numeric @attribute CATS2D_06_AA numeric @attribute CATS2D_06_AL numeric @attribute CATS2D_06_DD numeric @attribute CATS2D_06_DL numeric @attribute CATS2D_06_DP numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_06_NL numeric @attribute CATS2D_06_PL numeric @attribute CATS2D_07_AA numeric @attribute CATS2D_07_AL numeric @attribute CATS2D_07_AN numeric @attribute CATS2D_07_LL numeric @attribute CATS2D_07_NL numeric @attribute CATS2D_07_PL numeric @attribute CATS2D_08_AA numeric @attribute CATS2D_08_AL numeric @attribute CATS2D_08_AP numeric @attribute CATS2D_08_DA numeric @attribute CATS2D_08_DD numeric @attribute CATS2D_08_DL numeric @attribute CATS2D_08_NL numeric @attribute CATS2D_08_PL numeric @attribute CATS2D_09_AA numeric @attribute CATS2D_09_AL numeric @attribute CATS2D_09_DA numeric @attribute CATS2D_09_DL numeric @attribute CATS2D_09_LL numeric @attribute CATS2D_09_NL numeric @attribute CATS2D_09_PL 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 CIC3 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.Dtr07 numeric @attribute D.Dtr10 numeric @attribute D.Dtr11 numeric @attribute DECC numeric @attribute Depressant.80 numeric @attribute DLS_01 numeric @attribute DLS_02 numeric @attribute DLS_03 numeric @attribute DLS_04 numeric @attribute DLS_05 numeric @attribute DLS_06 numeric @attribute DLS_cons numeric @attribute pXC50 numeric @data {1 151.204,3 3,4 3.825,5 -0.056,6 -0.205,7 1.151,8 3.911,9 5.438,10 6.69,11 8.059,12 9.389,13 10.734,14 12.074,15 13.416,16 14.758,17 16.1,18 17.441,19 18.783,20 20.124,21 5.335,22 0.12,23 3.825,24 40.8,25 13.087,26 1.359,27 0.789,28 0.057,29 7.062,30 7.354,31 -1.046,32 4.998,33 81.587,34 173.136,35 1,36 1,37 2,39 52.97,40 4.256,41 0.035,42 0.064,43 -0.122,46 10,49 2.877,50 5.423,51 91.212,52 124.104,53 145.239,55 145.239,56 12.554,58 3.239,59 9.617,60 12.227,61 13.414,62 14.933,63 4.256,64 16.23,65 17.7,66 19.058,67 20.507,68 21.9,69 7.256,70 0.409,71 4.027,72 4.047,73 4.009,74 3.769,75 3.605,76 7.999,77 3.639,78 5.097,79 4.889,80 4.675,81 4.256,82 0.7,83 0.723,84 1.985,85 1.827,86 0.084,87 0.959,88 0.724,89 78.205,90 0.02,91 2,92 2,93 33.571,94 7.973,95 74.517,96 1.846,97 3.519,98 12.384,99 0.312,100 0.66,101 2.035,102 1.011,103 1,104 1.846,105 1,106 10.604,107 7.429,108 3.294,109 2.902,110 1.738,111 0.648,112 1.203,113 1.141,114 1.453,115 1.434,116 0.733,117 0.804,118 6.126,119 8.513,120 -0.078,121 0.141,122 27.883,123 0.011,124 1.379,125 -0.228,126 0.654,127 90.533,128 7.999,129 4.627,130 80.49,131 44,132 0.163,133 17.618,134 1.707,135 1.955,136 1,137 0.951,138 -0.063,139 20,140 4.321,141 4.867,142 8.314,143 2.814,144 211.88,145 0.696,146 5.007,147 7.163,148 1,149 7.774,150 1.849,151 1.808,152 0.923,153 0.704,154 0.765,155 1.5,156 2.396,157 1.336,158 2.628,159 0.449,160 10.195,161 5.904,162 6.143,163 6.464,164 6.796,165 20.572,166 3.899,167 3.943,168 3.848,169 3.772,170 3.785,171 0.93,172 1.295,173 0.207,174 14269,175 0.329,176 0.22,177 0.559,178 0.912,179 10,180 0.838,181 0.141,182 0.238,183 0.795,184 -0.093,185 0.444,186 1.109,187 3.769,188 2.564,189 1.643,190 1.15,191 1,194 0.329,195 1.15,196 1.643,197 1.354,198 3.464,199 3.505,200 3.788,201 3.834,202 4.835,203 6.563,204 7.596,205 9.294,207 7,208 6,210 7.295,211 12.489,212 4.298,213 3.97,214 1.506,215 4.206,216 2.378,217 1.407,218 3.61,219 1.343,220 2.5,221 3.774,222 2.497,223 2.5,224 1.072,225 3.48,226 2,227 1,228 2.344,229 1,230 1.014,231 2.811,232 0.693,234 1.038,235 4.277,236 4.554,237 4.635,238 4.7,239 3,240 3,241 1,244 15.637,246 1,248 1.407,249 3.97,250 3.61,251 1,252 2.497,253 2.344,254 12.489,255 3.894,256 3.91,257 3.03,258 2.874,259 2.918,260 2.964,261 2.687,262 2.735,263 2.715,264 7.295,265 12.489,266 1.897,267 1.872,268 2.014,269 2.019,270 1.109,271 2.004,272 1.573,273 1.542,274 1.789,275 1.823,276 1.805,277 0.601,278 0.541,279 1.015,280 0.308,281 0.967,282 0.891,284 -4.876,285 7.318,286 17,287 8.656,288 8.486,289 7.036,290 8.902,291 8.182,292 0.036,293 7.569,294 2.589,295 6.629,296 0.019,297 5.749,298 1.656,299 1.009,300 -0.072,301 3.083,302 1.279,303 1.222,304 3.134,305 3.173,306 2.944,307 13.033,308 103.744,309 8.58,310 0.531,311 4.016,312 4.121,313 3.677,314 5.258,315 4.554,316 4.712,317 4.095,318 6.198,319 4.667,320 4.097,321 3.888,322 6.046,323 3.898,324 4.788,325 4.993,326 4.127,327 3.877,328 6.171,329 3.9,330 4.751,331 4.953,332 4.072,333 3.831,334 6.336,335 3.841,336 4.625,337 4.81,338 3.992,339 3.766,340 6.027,341 3.798,342 4.673,343 4.875,344 3.989,345 3.659,346 6.184,347 3.733,348 4.559,349 4.769,350 3.811,351 3.538,352 6.131,353 3.584,354 0.246,355 0.916,356 7.536,357 4.289,358 4.68,359 1.148,360 1.69,361 18.266,362 7.403,363 1.008,364 1.402,365 19.877,366 1.029,367 1.629,368 25.124,369 7.999,370 98.789,371 10.258,372 1.447,373 25.943,374 8.09,375 10.166,376 0.777,377 1.552,378 20.402,379 7.799,380 8.652,381 1.095,382 1.678,383 23.899,384 7.232,385 103.478,386 7.358,387 1.17,388 1.499,389 22.464,390 6.91,391 141.038,392 6.819,393 45,394 0.849,395 0.858,396 0.858,397 3.44,398 0.835,399 -4.04,400 -3.99,401 -3.78,405 2,406 2,409 1,413 7,414 1,415 1,416 1,417 1,418 1,421 1,423 1,424 1,433 2,434 4,436 1,437 1,440 2,441 6,443 2,444 1,445 3,448 5,456 2,457 6,459 1,461 1,466 1,467 5,469 2,474 2,475 3,477 1,480 1,481 2,483 1,485 1,488 1,489 2,492 4,495 1594,496 19.756,497 19.756,498 19.756,499 19.756,500 19.756,501 17.721,502 21.539,503 11.773,504 20.452,505 15.77,506 15.77,507 15.77,508 15.77,509 15.77,510 12.618,511 28.475,512 5.573,513 16.865,514 0.592,515 0.536,516 0.536,517 4.116,519 1,520 1,521 818,522 4.359,523 95.537,524 223.401,528 1.902,530 1,531 1,532 1,533 0.8,534 0.5,535 1,536 0.9,537 6.921} {0 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