@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2176837 @attribute molecule_id {CHEMBL1088977,CHEMBL1244,CHEMBL139882,CHEMBL141858,CHEMBL142876,CHEMBL264858,CHEMBL302625,CHEMBL334706,CHEMBL357072,CHEMBL60350,CHEMBL63052,CHEMBL64275,CHEMBL65675,CHEMBL89320} @attribute ALOGP2 numeric @attribute AMR numeric @attribute ATS1e numeric @attribute ATS1i numeric @attribute ATS1m numeric @attribute ATS1p 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 ATS3v numeric @attribute ATS4e numeric @attribute ATS4i numeric @attribute ATS4m numeric @attribute ATS4p numeric @attribute ATS4v numeric @attribute ATS5e numeric @attribute ATS5i numeric @attribute ATS5m numeric @attribute ATS5p numeric @attribute ATS5v numeric @attribute ATS6e numeric @attribute ATS6i numeric @attribute ATS6m numeric @attribute ATS6p numeric @attribute ATS6s numeric @attribute ATS6v numeric @attribute ATS7e numeric @attribute ATS7i numeric @attribute ATS7p numeric @attribute ATS7v numeric @attribute ATS8e numeric @attribute ATS8i numeric @attribute ATS8m numeric @attribute ATS8p numeric @attribute ATS8s numeric @attribute ATS8v numeric @attribute ATSC1i numeric @attribute ATSC1m numeric @attribute ATSC1p numeric @attribute ATSC1v numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2p numeric @attribute ATSC2v numeric @attribute ATSC3i numeric @attribute ATSC3m numeric @attribute ATSC3p numeric @attribute ATSC3v numeric @attribute ATSC4i numeric @attribute ATSC4m numeric @attribute ATSC4p numeric @attribute ATSC4v numeric @attribute ATSC5i numeric @attribute ATSC5m numeric @attribute ATSC5p numeric @attribute ATSC5v numeric @attribute ATSC6i numeric @attribute ATSC6m numeric @attribute ATSC6p numeric @attribute ATSC6v numeric @attribute ATSC7i numeric @attribute ATSC7p numeric @attribute ATSC7v numeric @attribute ATSC8i numeric @attribute ATSC8m numeric @attribute ATSC8p numeric @attribute ATSC8v numeric @attribute BBI numeric @attribute BID 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.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.ri. numeric @attribute CIC0 numeric @attribute CID numeric @attribute DBI numeric @attribute Eig02_AEA.dm. numeric @attribute Eig05_AEA.ri. numeric @attribute Eig05_EA.ri. numeric @attribute Eig07_AEA.dm. numeric @attribute Eig08_AEA.dm. numeric @attribute Eig08_EA numeric @attribute Eig09_AEA.dm. numeric @attribute Eig09_AEA.ed. numeric @attribute Eig09_EA 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.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.ed. numeric @attribute Eig11_EA.ri. 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.ri. numeric @attribute Eig13_EA numeric @attribute Eig13_EA.bo. numeric @attribute Eig13_EA.ed. numeric @attribute Eig13_EA.ri. numeric @attribute Eig14_AEA.dm. numeric @attribute Eig14_AEA.ri. numeric @attribute Eig15_AEA.ed. numeric @attribute Eta_alpha numeric @attribute Eta_betaS numeric @attribute Eta_C numeric @attribute Eta_C_A numeric @attribute Eta_epsi numeric @attribute Eta_L numeric @attribute GATS2p numeric @attribute GATS2v numeric @attribute GATS8i numeric @attribute GGI7 numeric @attribute HDcpx numeric @attribute IAC numeric @attribute IDM numeric @attribute ISIZ numeric @attribute IVDM numeric @attribute MDDD numeric @attribute MPC01 numeric @attribute MPC02 numeric @attribute MPC03 numeric @attribute MPC04 numeric @attribute MPC05 numeric @attribute MPC06 numeric @attribute MPC07 numeric @attribute MPC08 numeric @attribute MW numeric @attribute MWC01 numeric @attribute MWC02 numeric @attribute MWC03 numeric @attribute MWC04 numeric @attribute MWC05 numeric @attribute MWC06 numeric @attribute MWC07 numeric @attribute MWC08 numeric @attribute MWC09 numeric @attribute MWC10 numeric @attribute nAT numeric @attribute nBO numeric @attribute nBT numeric @attribute nCs numeric @attribute nCsp3 numeric @attribute nH numeric @attribute ON0V numeric @attribute ON1V numeric @attribute piID numeric @attribute piPC04 numeric @attribute piPC05 numeric @attribute piPC06 numeric @attribute piPC07 numeric @attribute Pol numeric @attribute Psi_e_0 numeric @attribute Psi_e_1 numeric @attribute Psi_i_0 numeric @attribute Psi_i_1 numeric @attribute P_VSA_e_1 numeric @attribute P_VSA_LogP_7 numeric @attribute P_VSA_m_1 numeric @attribute P_VSA_MR_5 numeric @attribute P_VSA_p_1 numeric @attribute P_VSA_s_2 numeric @attribute P_VSA_v_1 numeric @attribute RBN numeric @attribute RDSQ numeric @attribute S0K numeric @attribute SAtot numeric @attribute Se numeric @attribute Si numeric @attribute SM02_AEA.bo. numeric @attribute SM02_AEA.dm. numeric @attribute SM02_AEA.ed. numeric @attribute SM02_EA numeric @attribute SM02_EA.ed. numeric @attribute SM03_AEA.dm. numeric @attribute SM03_AEA.ed. numeric @attribute SM04_AEA.dm. numeric @attribute SM04_AEA.ed. numeric @attribute SM04_AEA.ri. numeric @attribute SM04_EA numeric @attribute SM04_EA.ed. numeric @attribute SM05_AEA.dm. numeric @attribute SM05_AEA.ed. numeric @attribute SM05_AEA.ri. numeric @attribute SM06_AEA.dm. numeric @attribute SM06_AEA.ed. numeric @attribute SM06_AEA.ri. numeric @attribute SM06_EA numeric @attribute SM06_EA.ed. numeric @attribute SM07_AEA.dm. numeric @attribute SM07_AEA.ed. numeric @attribute SM07_AEA.ri. numeric @attribute SM08_AEA.ed. numeric @attribute SM08_AEA.ri. numeric @attribute SM08_EA numeric @attribute SM08_EA.bo. numeric @attribute SM09_AEA.ed. numeric @attribute SM10_AEA.ed. numeric @attribute SM10_EA numeric @attribute SM10_EA.bo. numeric @attribute SM11_AEA.ed. numeric @attribute SM12_AEA.ed. numeric @attribute SM12_EA numeric @attribute SM13_AEA.ed. numeric @attribute SNar numeric @attribute Sp numeric @attribute SpAD_AEA.bo. numeric @attribute SpAD_AEA.dm. numeric @attribute SpAD_AEA.ed. numeric @attribute SpAD_AEA.ri. numeric @attribute SpAD_EA numeric @attribute SpAD_EA.ed. numeric @attribute SpAD_EA.ri. numeric @attribute SpDiam_AEA.bo. numeric @attribute SpMax2_Bh.m. numeric @attribute SpMax3_Bh.e. numeric @attribute SpMax3_Bh.i. numeric @attribute SpMax3_Bh.m. numeric @attribute SpMax3_Bh.p. numeric @attribute SpMax3_Bh.v. numeric @attribute SpMax5_Bh.e. numeric @attribute SpMax5_Bh.i. numeric @attribute SpMax5_Bh.m. numeric @attribute SpMax5_Bh.p. numeric @attribute SpMax5_Bh.v. numeric @attribute SpMax6_Bh.e. numeric @attribute SpMax6_Bh.i. numeric @attribute SpMax6_Bh.m. numeric @attribute SpMax6_Bh.p. numeric @attribute SpMax6_Bh.v. numeric @attribute SpMax8_Bh.e. numeric @attribute SpMax8_Bh.m. numeric @attribute SpMax8_Bh.p. numeric @attribute SpMax8_Bh.v. numeric @attribute SpMin1_Bh.s. numeric @attribute SpMin2_Bh.s. numeric @attribute SpMin4_Bh.e. numeric @attribute SpMin4_Bh.m. numeric @attribute SpMin4_Bh.s. numeric @attribute SpMin5_Bh.e. numeric @attribute SpMin5_Bh.i. numeric @attribute SpMin5_Bh.m. numeric @attribute SpMin5_Bh.p. numeric @attribute SpMin5_Bh.s. numeric @attribute SpMin5_Bh.v. numeric @attribute SpMin6_Bh.e. numeric @attribute SpMin6_Bh.i. numeric @attribute SpMin6_Bh.m. numeric @attribute SpMin6_Bh.p. numeric @attribute SpMin6_Bh.v. numeric @attribute SpMin8_Bh.m. numeric @attribute SpMin8_Bh.p. numeric @attribute SpMin8_Bh.s. numeric @attribute SpMin8_Bh.v. numeric @attribute SRW02 numeric @attribute SRW04 numeric @attribute SRW06 numeric @attribute SRW08 numeric @attribute SRW10 numeric @attribute SssCH2 numeric @attribute Sv numeric @attribute TIC0 numeric @attribute TIC1 numeric @attribute TIC2 numeric @attribute TIC3 numeric @attribute TIC4 numeric @attribute TIC5 numeric @attribute TPC numeric @attribute TWC numeric @attribute VAR numeric @attribute VvdwMG numeric @attribute Vx numeric @attribute Wap numeric @attribute X0v numeric @attribute X1 numeric @attribute X1Kup numeric @attribute X1MulPer numeric @attribute X1Per numeric @attribute X1sol numeric @attribute X1v numeric @attribute X2 numeric @attribute X2sol numeric @attribute X2v numeric @attribute X3Av numeric @attribute X4 numeric @attribute X4Av numeric @attribute X4sol numeric @attribute X4v numeric @attribute X5 numeric @attribute X5sol numeric @attribute X5v numeric @attribute Xindex numeric @attribute XMOD numeric @attribute Xt numeric @attribute ZM1 numeric @attribute ZM1Mad numeric @attribute ZM2 numeric @attribute ZM2Mad numeric @attribute Eig07_AEA.ri. numeric @attribute ICR numeric @attribute SpMax4_Bh.e. numeric @attribute SpMax4_Bh.i. numeric @attribute SpMax4_Bh.m. numeric @attribute SpMax4_Bh.p. numeric @attribute SpMax4_Bh.v. numeric @attribute SpMin4_Bh.i. numeric @attribute SpMin4_Bh.p. numeric @attribute SpMin4_Bh.v. numeric @attribute X3v numeric @attribute ATSC7e numeric @attribute ATSC7m numeric @attribute SpMax8_Bh.i. numeric @attribute SpMax2_Bh.e. numeric @attribute SpMax2_Bh.i. numeric @attribute SpMax2_Bh.p. numeric @attribute SpMax2_Bh.v. numeric @attribute SpMin2_Bh.e. numeric @attribute SpMin2_Bh.i. numeric @attribute SpMin2_Bh.p. numeric @attribute SpMin2_Bh.v. numeric @attribute ATS1s numeric @attribute ATS3s numeric @attribute ATS4s numeric @attribute ATS5s numeric @attribute ATSC5e numeric @attribute ATSC8e numeric @attribute BAC numeric @attribute BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute Chi0_EA.dm. numeric @attribute Chi1_EA.ed. numeric @attribute DELS numeric @attribute DLS_02 numeric @attribute DLS_06 numeric @attribute DLS_07 numeric @attribute Dz numeric @attribute Eig02_AEA.ed. numeric @attribute Eig02_AEA.ri. numeric @attribute Eig02_EA numeric @attribute Eig02_EA.ed. numeric @attribute Eig03_AEA.dm. numeric @attribute Eig03_AEA.ed. numeric @attribute Eig03_AEA.ri. numeric @attribute Eig03_EA numeric @attribute Eig03_EA.ed. numeric @attribute Eig03_EA.ri. numeric @attribute Eig05_AEA.bo. numeric @attribute Eig05_AEA.dm. numeric @attribute Eig05_AEA.ed. numeric @attribute Eig05_EA numeric @attribute Eig05_EA.bo. numeric @attribute Eig05_EA.ed. 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.ed. numeric @attribute Eig06_EA.ri. numeric @attribute Eig07_EA numeric @attribute Eig07_EA.bo. numeric @attribute Eig07_EA.ed. numeric @attribute Eig07_EA.ri. numeric @attribute Eig08_AEA.ri. numeric @attribute Eig08_EA.ed. numeric @attribute Eig08_EA.ri. numeric @attribute Eig12_AEA.bo. numeric @attribute Eig13_AEA.ed. numeric @attribute Eig14_AEA.bo. numeric @attribute Eig14_AEA.ed. numeric @attribute Eig15_AEA.ri. numeric @attribute Eta_B numeric @attribute GATS6m numeric @attribute GGI1 numeric @attribute GGI2 numeric @attribute GGI3 numeric @attribute GGI4 numeric @attribute GGI5 numeric @attribute GMTI numeric @attribute H.050 numeric @attribute IDDM numeric @attribute IDET numeric @attribute IDMT numeric @attribute LPRS numeric @attribute MLOGP numeric @attribute MPC09 numeric @attribute MPC10 numeric @attribute nHAcc numeric @attribute nHDon numeric @attribute nHet numeric @attribute nSK numeric @attribute ON0 numeric @attribute ON1 numeric @attribute piPC01 numeric @attribute piPC02 numeric @attribute piPC03 numeric @attribute piPC08 numeric @attribute piPC09 numeric @attribute P_VSA_p_2 numeric @attribute P_VSA_s_6 numeric @attribute P_VSA_v_2 numeric @attribute Qindex numeric @attribute Ram numeric @attribute S1K numeric @attribute SAacc numeric @attribute SCBO numeric @attribute SM02_AEA.ri. numeric @attribute SM02_EA.bo. numeric @attribute SM02_EA.ri. numeric @attribute SM03_AEA.bo. numeric @attribute SM03_AEA.ri. numeric @attribute SM03_EA numeric @attribute SM03_EA.bo. numeric @attribute SM03_EA.ed. numeric @attribute SM03_EA.ri. numeric @attribute SM04_AEA.bo. numeric @attribute SM04_EA.bo. numeric @attribute SM04_EA.ri. numeric @attribute SM05_AEA.bo. numeric @attribute SM05_EA numeric @attribute pXC50 numeric @data {1 3.36,2 98.57,3 4.046,4 4.161,5 3.711,6 3.469,7 3.458,8 4.591,9 4.742,10 4.065,11 3.889,12 5.78,13 3.85,14 4.887,15 5.066,16 4.185,17 4.008,18 3.958,19 5.014,20 5.246,21 4.132,22 4.051,23 3.955,24 4.947,25 5.18,26 4.073,27 3.988,28 3.895,29 4.877,30 5.099,31 3.933,32 3.916,33 6.034,34 3.83,35 4.901,36 5.15,37 3.808,38 3.719,39 4.68,40 4.915,41 3.722,42 3.661,43 5.928,44 3.576,45 0.772,46 11.647,47 4.386,48 5.453,49 1.18,50 27.264,51 8.236,52 9.995,53 1.33,54 33.921,55 9.544,56 12.775,57 1.372,58 41.995,59 10.596,60 14.653,61 1.271,62 42.985,63 10.159,64 14.205,65 1.181,66 33.446,67 9.182,68 12.989,69 1.081,70 8.018,71 12.128,72 0.936,73 27.333,74 6.869,75 10.285,76 42,77 3.34,78 1097,79 17.552,80 17.552,81 17.552,82 17.552,83 17.552,84 16.192,85 9.998,86 18.404,87 14.208,88 14.208,89 14.208,90 14.208,91 14.208,92 12.159,93 15.669,94 3.795,95 4.012,96 4,97 3.727,98 3.064,99 1.835,100 2.229,101 1.974,102 1.535,103 1.919,104 4.067,105 1.209,106 2.925,107 2.4,108 1.873,109 3.645,110 1.942,111 1.039,112 1.352,113 2.738,114 0.933,115 2.099,116 1.549,117 3.305,118 1.657,119 0.763,120 0.993,121 1.823,122 0.68,123 1.24,124 3.008,125 1.302,126 0.395,127 0.406,128 0.9,129 0.349,130 1.15,131 0.891,132 0.954,133 0.097,134 0.099,135 0.216,136 0.082,137 0.631,138 0.611,139 2.367,140 12.4,141 18.75,142 28.165,143 1.043,144 32.3,145 7.808,146 1.477,147 1.094,148 0.977,149 0.47,150 1.7,151 92.428,152 8.197,153 282.193,154 4.646,155 25.783,156 3.401,157 3.761,158 4.043,159 4.277,160 4.454,161 4.585,162 4.71,163 4.828,164 399.51,165 3.401,166 4.963,167 5.826,168 6.718,169 7.605,170 8.505,171 9.404,172 10.31,173 11.215,174 12.126,175 50,176 29,177 52,178 5,179 9,180 23,181 8.433,182 2.589,183 9.383,184 5.235,185 5.677,186 6.024,187 6.38,188 43,189 10.104,190 4.555,191 18.48,192 15.607,193 188.338,194 171.356,195 188.338,196 60.227,197 188.338,198 206.67,199 188.338,200 7,201 227.779,202 128.382,203 524.773,204 51.334,205 57.486,206 4.864,207 1.535,208 5.849,209 4.443,210 6.706,211 1.209,212 7.452,213 1.039,214 9.154,215 2.925,216 6.089,217 10.836,218 0.763,219 10.912,220 2.738,221 0.395,222 12.705,223 1.823,224 8.052,225 15.335,226 0.097,227 14.523,228 0.9,229 16.359,230 0.216,231 10.189,232 12.374,233 18.21,234 20.072,235 12.419,236 15.311,237 21.943,238 23.823,239 14.701,240 25.709,241 18.323,242 31.426,243 44.439,244 48.997,245 46.953,246 44.135,247 44.09,248 131.589,249 39.968,250 5.618,251 4.058,252 3.722,253 3.76,254 3.667,255 3.543,256 3.552,257 3.309,258 3.384,259 3.245,260 3.049,261 3.082,262 3.073,263 3.122,264 2.927,265 2.806,266 2.822,267 2.958,268 2.764,269 2.667,270 2.68,271 1.344,272 1.144,273 1.519,274 1.654,275 0.806,276 1.307,277 1.264,278 1.524,279 1.536,280 0.689,281 1.563,282 1.078,283 1.019,284 1.346,285 1.379,286 1.361,287 1.145,288 1.223,289 0.153,290 1.211,291 4.078,292 5.425,293 6.95,294 8.557,295 10.212,296 1.412,297 30.367,298 92.428,299 200.625,300 254.683,301 265.438,302 267.438,303 267.438,304 7.3,305 12.642,306 107,307 191.18,308 458.239,309 13671,310 15.606,311 12.791,312 8.407,313 8.077,314 6.609,315 13.488,316 10.567,317 11.994,318 12.809,319 9.149,320 0.118,321 7.676,322 0.069,323 8.422,324 4.865,325 5.924,326 6.738,327 3.575,328 0.346,329 89.316,330 0.234,331 142,332 190.211,333 169,334 217.827,335 2.459,336 2.921,337 3.473,338 3.511,339 3.553,340 3.349,341 3.307,342 1.475,343 1.764,344 1.748,345 6.634,346 1.228,347 37.77,348 3.05,349 3.837,350 3.864,351 3.771,352 3.704,353 1.748,354 1.719,355 1.897,356 1.925,357 5.237,358 6.192,359 6.097,360 5.985,361 1.029,362 0.977,363 56,364 0.69,365 0.51,366 0.25,367 17.987,368 4.679,369 48.628,370 0.67,371 0.5,372 0.5,373 62,374 6.533,375 3.944,376 3.009,377 10.139,378 3.58,379 5.906,380 3.637,381 2.661,382 8.019,383 2.591,384 3.338,385 2.646,386 5.316,387 2.238,388 2.368,389 6.404,390 3.05,391 2.428,392 4.977,393 2.691,394 1.787,395 2.322,396 5.371,397 1.574,398 1.562,399 2.021,400 4.536,401 1.402,402 2.429,403 3.671,404 1.363,405 1.447,406 2.665,407 1.038,408 2.395,409 0.341,410 0.881,411 0.997,412 6,413 4.222,414 2.549,415 1.593,416 1.049,417 8381,418 7,419 4.723,420 1268.26,421 16337.4,422 134.259,423 -1.925,424 4.836,425 4.844,426 10,427 7,428 12,429 27,430 15.167,431 5.889,432 3.584,433 4.147,434 4.69,435 6.731,436 6.69,437 282.245,438 280.346,439 282.245,440 20,441 11,442 20.259,443 280.346,444 35,445 4.536,446 4.832,447 4.262,448 6.063,449 3.671,450 4.205,451 4.758,452 7.716,453 3.96,454 7.376,455 6.988,456 5.762,457 8.723,458 6.648,459 4.351} {0 CHEMBL1244,1 0.901,2 43.362,3 3.07,4 3.117,5 2.818,6 2.489,7 2.577,8 3.408,9 3.448,10 3.141,11 2.802,12 5.193,13 2.894,14 3.652,15 3.719,16 3.266,17 2.849,18 2.958,19 3.773,20 3.885,21 3.141,22 2.587,23 2.747,24 3.418,25 3.524,26 2.832,27 2.079,28 2.3,29 2.945,30 3.054,31 1.99,32 1.301,33 5.298,34 1.491,35 1.143,36 1.366,37 0.276,38 0.229,45 0.24,46 1.835,47 1.455,48 1.05,49 0.334,50 2.226,51 2.213,52 1.685,53 0.387,54 3.36,55 2.553,56 2.108,57 0.337,58 7.881,59 2.361,60 2.038,61 0.208,62 5.731,63 1.395,64 1.218,65 0.086,66 4.948,67 0.809,68 0.559,69 0.012,70 0.131,71 0.198,76 18,77 2.669,78 130,79 8.215,80 8.215,81 8.215,82 8.215,83 8.215,84 7.029,85 4.685,86 8.311,87 6.286,88 6.286,89 6.286,90 6.286,91 6.286,92 4.483,93 6.457,94 2.382,95 3.262,96 2.449,97 3.093,98 1.674,99 0.632,100 0.859,101 -0.185,102 -1,103 -0.725,104 1.368,105 -1.118,106 -2.753,107 -0.163,108 -0.939,109 1.272,110 -0.477,111 -1.367,112 -2,113 -3.715,114 -1.22,115 -0.388,116 -1.451,117 1.043,118 -0.715,119 -1.699,120 -2.226,121 -4.813,122 -1.644,123 -1.608,124 1,125 -0.841,126 -1.806,127 -2.365,128 -5.851,129 -1.791,130 -0.51,131 -2,132 -1,133 -2,134 -3,135 -7.018,136 -2,140 5.567,141 8,142 5.333,143 0.41,144 14.833,145 1.889,146 1.171,147 0.966,150 1.493,151 32.188,152 6.123,153 75.059,154 3.555,155 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