"molecule_id","Eta_F","SpMin5_Bh.p.","CATS2D_09_DA","Eta_FL","SpMax5_Bh.e.","SpMax5_Bh.i.","SpMax5_Bh.m.","SpMax5_Bh.v.","IC5","S2K","S3K","Uindex","ATSC6e","ATSC8e","nHAcc","nHet","nO","SpMax5_Bh.s.","DELS","TIE","GATS5e","SsOH","ATSC3e","MAXDN","P_VSA_e_5","P_VSA_m_3","P_VSA_MR_3","P_VSA_s_6","TPSA.NO.","TPSA.Tot.","CATS2D_04_DD","H.050","nHDon","PDI","PHI","LOC","MCD","RBF","SpMax6_Bh.s.","ATSC5e","GATS1p","SpMAD_EA.ri.","DLS_06","DLS_07","DLS_cons","LLS_02","SpMAD_AEA.ri.","SsssCH","ATS5s","SPI","SpMax7_Bh.s.","H.047","MATS5s","P_VSA_p_2","P_VSA_v_2","SAacc","CATS2D_04_DL","CATS2D_05_DD","ATSC3s","ATSC4s","CATS2D_02_DL","SpMax8_Bh.s.","JGI3","GATS1s","X3Av","P_VSA_LogP_3","SAdon","ATS6s","JGT","ATS3s","ZM1Kup","MATS1s","Psi_e_A","Psi_i_A","MATS3s","C.008","ATSC1s","SsCH3","IVDE","nOHs","SpMax1_Bh.s.","MATS3e","Eta_sh_y","P_VSA_MR_2","ATSC4e","CATS2D_03_DA","CATS2D_06_DD","SpMax4_Bh.s.","CATS2D_03_DL","CIC4","CIC5","SIC4","CATS2D_04_DA","CATS2D_08_DL","GGI8","LLS_01","GATS2m","nROH","NsOH","O.056","SpMax3_Bh.s.","IC4","SpMin5_Bh.e.","SpMin5_Bh.v.","SpMAD_AEA.ed.","X4Av","ATSC8s","Eta_sh_p","GATS5s","ATSC2s","BIC3","SIC3","SpMAD_EA","SpMAD_EA.ed.","ATSC2e","ATSC5s","GGI4","SpMax2_Bh.s.","Hy","SssCH2","ATSC6s","CATS2D_06_DL","CATS2D_07_DL","MATS5e","MATS7e","MATS7s","BIC4","CATS2D_06_LL","GATS1e","MATS1e","MATS1m","C.016","Eta_beta_A","Eta_betaP","Eta_betaP_A","nBM","nCsp2","nDB","NdsCH","nR.Cs","PCD","PCR","P_VSA_MR_7","P_VSA_s_4","SdsCH","Uc","Ui","SpDiam_AEA.ed.","SpMAD_EA.dm.","GGI2","JGI10","BAC","Eig15_AEA.dm.","Eta_F_A","VAR","GATS1v","ATS7s","Chi0_EA.dm.","GATS7i","GATS2i","ATSC7e","MATS4s","X2Av","Eig15_EA","Eig15_EA.bo.","Eig15_EA.ed.","Eig15_EA.ri.","SM09_AEA.dm.","SM10_AEA.ri.","ATSC7s","SsssN","CATS2D_03_DD","ATS4m","ATS4s","ATS5m","Psi_i_t","ZM1MulPer","ZM1Per","ZM1V","AAC","BIC5","IC0","GATS3e","Mp","CATS2D_02_AL","ICR","GNar","HNar","X0A","AECC","IDE","MDDD","RBN","S1K","SpMax5_Bh.p.","SpMax6_Bh.v.","SpMin4_Bh.m.","SpMin6_Bh.p.","SpMin6_Bh.v.","JGI4","MAXDP","SpMin5_Bh.i.","ATS1e","ATS1i","ATS1s","ATS2s","ATS5e","ATS5i","ATS5p","ATS5v","ATS6e","ATS6i","ATS6m","ATS6p","ATS6v","ATS7e","ATS7i","ATS7m","ATS7p","ATS7v","ATS8e","ATS8i","ATS8m","ATS8s","ATSC1m","ATSC5m","ATSC6m","ATSC6v","ATSC7m","ATSC7v","ATSC8m","BIC1","CATS2D_08_AL","CENT","Chi0_EA.ed.","Chi1_EA.ed.","CIC0","CIC1","CIC2","CSI","Dz","ECC","Eig04_AEA.dm.","Eig12_AEA.bo.","Eig12_AEA.ri.","Eta_epsi","GMTIV","HDcpx","IAC","IDET","IDMT","ISIZ","LPRS","MW","N.","nAT","nBT","nCsp3","nH","nSK","NssCH2","ON0V","ON1","ON1V","Psi_e_0","P_VSA_e_1","P_VSA_LogP_2","P_VSA_LogP_7","P_VSA_m_1","P_VSA_MR_5","P_VSA_p_1","P_VSA_s_2","P_VSA_s_3","P_VSA_v_1","S0K","Se","Si","SMTI","SMTIV","Sp","SpMax3_Bh.e.","SpMax3_Bh.i.","SpMax3_Bh.m.","SpMax3_Bh.v.","SpMax7_Bh.e.","SpMax7_Bh.i.","SpMax7_Bh.m.","SpMaxA_EA.ed.","SpMaxA_EA.ri.","SpMin3_Bh.i.","SpMin3_Bh.m.","SpMin3_Bh.p.","SpMin3_Bh.v.","SpMin4_Bh.s.","SpMin5_Bh.m.","SpMin5_Bh.s.","SpMin6_Bh.m.","SpMin7_Bh.e.","SpMin7_Bh.i.","SpMin7_Bh.m.","SpMin7_Bh.p.","SpMin7_Bh.v.","Sv","TIC0","TIC1","TIC2","TIC3","TIC4","TIC5","UNIP","VvdwMG","VvdwZAZ","Vx","X0","X0sol","X0v","XMOD","Xu","Eig03_EA.ri.","MATS8m","GATS2e","SIC5","GATS2p","Eig03_AEA.bo.","Eig03_EA","Eig03_EA.bo.","SM11_AEA.bo.","SM13_AEA.ri.","CATS2D_09_AL","Chi1_EA.dm.","GATS3i","JGI2","GATS3m","H.052","ON0","SAtot","SpMin6_Bh.e.","Eta_epsi_A","SpMin1_Bh.s.","X5Av","O.","SpMin7_Bh.s.","SssO","SpDiam_AEA.ri.","PW3","CATS2D_04_AL","CATS2D_08_LL","Eig11_AEA.dm.","Eig13_AEA.bo.","Eig13_AEA.ri.","BIC2","C.002","nCs","P_VSA_MR_1","SIC2","DECC","Eta_FL_A","Eta_L_A","MATS3m","JGI8","Eig14_AEA.bo.","SpMaxA_EA.dm.","MATS7p","CATS2D_07_LL","Eig10_EA","Eig10_EA.bo.","Eig10_EA.ed.","Eig10_EA.ri.","SM04_AEA.dm.","SM05_AEA.ri.","CATS2D_03_AL","ATS3m","MPC05","MPC06","MWC04","MWC05","MWC06","SM02_AEA.ed.","SM04_AEA.bo.","SM04_EA","SM04_EA.ri.","SM05_AEA.bo.","SRW06","SRW08","ZM2Kup","ZM2MulPer","ZM2Per","ZM2V","X5v","CATS2D_05_LL","Mi","DBI","HVcpx","JGI5","P_VSA_i_3","SpMax4_Bh.p.","SpMax6_Bh.e.","SpMax6_Bh.i.","SpMax6_Bh.m.","SpMax6_Bh.p.","SpMin4_Bh.e.","SpMin4_Bh.i.","SpMin4_Bh.v.","SpMin6_Bh.i.","GATS7v","IDDE","SpMin1_Bh.v.","P_VSA_m_2","C.006","CATS2D_06_AA","nROR","NssO","O.059","P_VSA_LogP_4","GATS5v","piPC05","SM04_EA.bo.","P_VSA_e_2","P_VSA_i_2","P_VSA_p_3","P_VSA_v_3","ATSC1v","ATSC6i","ATSC6p","Eig10_AEA.dm.","nC","piPC08","SpMax3_Bh.p.","SpMax8_Bh.e.","SpMax8_Bh.i.","SpMax8_Bh.m.","SpMax8_Bh.p.","SpMax8_Bh.v.","SpMin8_Bh.e.","SpMin8_Bh.i.","SpMin8_Bh.m.","SpMin8_Bh.p.","SpMin8_Bh.v.","X1MulPer","X1Per","X4v","piPC04","SpMin3_Bh.s.","MATS7i","CIC3","ATS2m","ATSC3m","ATSC4m","BBI","Chi1_AEA.bo.","Chi1_AEA.dm.","Chi1_AEA.ed.","Chi1_AEA.ri.","Chi1_EA","Chi1_EA.bo.","Chi1_EA.ri.","D.Dtr06","Eig04_AEA.bo.","Eig04_EA","Eig04_EA.bo.","Eig04_EA.ed.","Eig05_AEA.dm.","Eig06_AEA.dm.","Eig07_AEA.ed.","Eig07_AEA.ri.","Eig07_EA","Eig07_EA.ed.","Eig07_EA.ri.","Eig08_AEA.ed.","Eig08_AEA.ri.","Eig08_EA","Eig08_EA.ed.","Eig08_EA.ri.","Eig09_AEA.ed.","pXC50" {1 6.415,2 1.295,4 1.676,5 3.014,6 3.081,7 2.796,8 2.727,9 4.76,10 5.771,11 2.889,12 30.871,13 0.539,14 0.332,15 5,16 5,17 4,18 4.239,19 27.626,20 48.537,21 1.15,22 37.758,23 0.721,24 2.486,25 170.733,26 170.733,27 170.733,28 170.733,29 84.16,30 84.16,31 2,32 4,33 4,34 0.739,35 4.953,36 1.697,37 0.4,38 0.111,39 3.99,40 0.71,41 1.491,42 1.329,43 1,44 1,45 0.99,46 1,47 1.426,48 -3.62,49 5.715,50 9.606,51 3.479,52 10,53 -0.071,54 173.858,55 173.858,56 173.858,58 1,59 96.747,60 110.185,62 3.274,63 0.063,64 1.1,65 0.116,66 170.733,67 170.733,68 5.469,69 0.502,70 5.781,71 218.244,72 -0.184,73 8.222,74 2.722,75 0.115,76 4,77 22.431,78 2.055,79 1.585,80 3,81 6.519,82 0.165,83 0.356,84 23.542,85 0.737,86 3,87 1,88 6.386,90 0.41,91 0.41,92 0.921,93 1,94 1,96 0.33,97 1.086,98 4,99 4,100 4,101 6.433,102 4.76,103 0.96,104 1.298,105 1.603,106 0.067,107 48.65,108 0.272,109 1.143,110 38.606,111 0.895,112 0.895,113 1.422,114 4.045,115 0.221,116 107.595,117 1.116,118 6.456,119 2.285,120 2.802,121 85.593,122 4,123 4,124 -0.096,125 -0.08,126 -0.061,127 0.921,129 1.075,130 -0.167,131 -0.043,133 0.617,142 1,144 11.95,148 6.555,149 0.107,150 2.222,152 32,153 -1.908,154 0.428,155 40,156 1.317,157 5.138,158 9.133,159 0.838,160 1.535,161 0.357,162 0.06,163 0.207,164 -2,165 -2,166 -7.5,167 -1.942,168 -2,169 -7.5,170 55.627,171 1.839,172 2,173 3.416,174 5.852,175 3.094,176 0.003,177 196.673,178 244.88,179 182,180 1.463,181 0.921,182 1.463,183 0.802,184 0.568,185 1,186 2.149,187 1.817,188 1.636,189 0.761,190 6.267,191 2.733,192 9.084,193 4,194 12.873,195 2.728,196 2.395,197 1.543,198 1.078,199 1.068,200 0.059,201 3.666,202 0.885,203 3.658,204 3.786,205 4.699,206 5.186,207 4.676,208 4.96,209 3.449,210 3.291,211 4.441,212 4.733,213 2.782,214 3.213,215 3.023,216 4.192,217 4.509,218 2.337,219 2.871,220 2.65,221 3.784,222 4.119,223 1.482,224 4.749,225 9.484,226 25.423,227 19.742,228 7.861,229 15.081,230 5.801,231 10.033,232 0.494,234 214,235 5.855,236 2.577,237 3.707,238 2.618,239 1.118,240 179,241 34.5,242 94,243 1.64,244 -0.503,245 -0.587,246 20.267,247 3519,248 1.538,249 52.659,250 286.957,251 2362.81,252 186.117,253 57.793,254 219.32,255 2.8,256 36,257 36,258 10,259 21,260 15,261 5,262 5.833,263 3.611,264 2.233,265 5.672,266 200.109,267 9.28,268 200.109,269 200.109,270 21.23,271 200.109,272 200.109,273 9.28,274 200.109,275 58.603,276 36.247,277 41.488,278 1426,279 2436,280 20.438,281 3.363,282 3.407,283 3.212,284 3.14,285 2.52,286 2.585,287 2.281,288 0.71,289 0.198,290 1.252,291 1.576,292 1.58,293 1.575,294 0.748,295 1.307,296 0.515,297 1.069,298 0.43,299 0.303,300 0.939,301 0.893,302 0.882,303 19.149,304 52.659,305 91.876,306 145.853,307 166.608,308 171.362,309 171.362,310 34,311 122.08,312 215.36,313 289.635,314 11.422,315 11.422,316 9.081,317 45.69,318 14.905,319 1.911,320 -0.088,321 0.964,322 0.921,323 1.385,324 3.047,325 2.047,326 2.047,327 2.047,328 2.047,330 11.239,331 1.101,332 0.111,333 0.955,334 2,335 9.167,336 392.072,337 0.655,338 0.563,339 1.387,340 0.041,341 11.1,342 0.076,344 5.137,345 0.353,346 1,348 -1.117,349 -0.729,350 -0.781,351 0.784,352 2,353 6,354 176.567,355 0.784,356 0.951,357 0.112,358 0.362,359 0.046,361 -0.879,362 0.053,363 -0.068,365 -1.246,366 -1.246,367 -2.642,368 -1.097,369 -1.246,370 -2.642,371 1,372 3.533,373 3.526,374 3.434,375 5.953,376 6.812,377 7.683,378 5.094,379 6.363,380 5.323,381 5.079,382 7.643,383 6.213,384 7.832,385 149.798,386 147.586,387 220.14,388 139,389 1.366,391 1.152,392 2.55,393 2.644,394 0.033,395 370.842,396 2.982,397 2.757,398 2.833,399 2.52,400 2.374,401 1.197,402 1.111,403 1.495,404 0.568,405 0.901,406 3.907,407 2.041,408 21.23,409 3,415 0.941,416 3.526,417 5.323,418 18.106,419 18.106,420 18.106,421 18.106,422 4.746,423 0.511,424 4.684,425 -0.787,426 10,427 2.485,428 3.133,429 2.365,430 2.485,431 1.992,432 1.853,433 1.914,434 0.233,435 0.154,436 0.726,437 0.779,438 0.797,439 5.304,440 4.379,441 1.997,442 3.434,443 0.855,444 -0.09,445 0.542,446 3.316,447 25.137,448 27.114,449 20,450 7.229,451 7.229,452 7.229,453 7.229,454 7.229,455 7.229,456 7.653,457 51.154,458 2.476,459 1.476,460 1.476,461 2.999,462 1.357,463 1.133,464 2.448,465 1.065,466 0.138,467 0.22,468 0.127,469 2.315,470 0.638,471 -0.221,472 -0.38,473 -0.189,474 1.73,475 4.471} {0 CHEMBL1076754,1 6.415,2 1.295,4 1.676,5 3.014,6 3.081,7 2.796,8 2.727,9 4.76,10 5.771,11 2.889,12 30.871,13 0.539,14 0.332,15 5,16 5,17 4,18 4.239,19 27.626,20 48.537,21 1.15,22 37.758,23 0.721,24 2.486,25 170.733,26 170.733,27 170.733,28 170.733,29 84.16,30 84.16,31 2,32 4,33 4,34 0.739,35 4.953,36 1.697,37 0.4,38 0.111,39 3.99,40 0.71,41 1.491,42 1.329,43 1,44 1,45 0.99,46 1,47 1.426,48 -3.62,49 5.715,50 9.606,51 3.479,52 10,53 -0.071,54 173.858,55 173.858,56 173.858,58 1,59 96.747,60 110.185,62 3.274,63 0.063,64 1.1,65 0.116,66 170.733,67 170.733,68 5.469,69 0.502,70 5.781,71 218.244,72 -0.184,73 8.222,74 2.722,75 0.115,76 4,77 22.431,78 2.055,79 1.585,80 3,81 6.519,82 0.165,83 0.356,84 23.542,85 0.737,86 3,87 1,88 6.386,90 0.41,91 0.41,92 0.921,93 1,94 1,96 0.33,97 1.086,98 4,99 4,100 4,101 6.433,102 4.76,103 0.96,104 1.298,105 1.603,106 0.067,107 48.65,108 0.272,109 1.143,110 38.606,111 0.895,112 0.895,113 1.422,114 4.045,115 0.221,116 107.595,117 1.116,118 6.456,119 2.285,120 2.802,121 85.593,122 4,123 4,124 -0.096,125 -0.08,126 -0.061,127 0.921,129 1.075,130 -0.167,131 -0.043,133 0.617,142 1,144 11.95,148 6.555,149 0.107,150 2.222,152 32,153 -1.908,154 0.428,155 40,156 1.317,157 5.138,158 9.133,159 0.838,160 1.535,161 0.357,162 0.06,163 0.207,164 -2,165 -2,166 -7.5,167 -1.942,168 -2,169 -7.5,170 55.627,171 1.839,172 2,173 3.416,174 5.852,175 3.094,176 0.003,177 196.673,178 244.88,179 182,180 1.463,181 0.921,182 1.463,183 0.802,184 0.568,185 1,186 2.149,187 1.817,188 1.636,189 0.761,190 6.267,191 2.733,192 9.084,193 4,194 12.873,195 2.728,196 2.395,197 1.543,198 1.078,199 1.068,200 0.059,201 3.666,202 0.885,203 3.658,204 3.786,205 4.699,206 5.186,207 4.676,208 4.96,209 3.449,210 3.291,211 4.441,212 4.733,213 2.782,214 3.213,215 3.023,216 4.192,217 4.509,218 2.337,219 2.871,220 2.65,221 3.784,222 4.119,223 1.482,224 4.749,225 9.484,226 25.423,227 19.742,228 7.861,229 15.081,230 5.801,231 10.033,232 0.494,234 214,235 5.855,236 2.577,237 3.707,238 2.618,239 1.118,240 179,241 34.5,242 94,243 1.64,244 -0.503,245 -0.587,246 20.267,247 3519,248 1.538,249 52.659,250 286.957,251 2362.81,252 186.117,253 57.793,254 219.32,255 2.8,256 36,257 36,258 10,259 21,260 15,261 5,262 5.833,263 3.611,264 2.233,265 5.672,266 200.109,267 9.28,268 200.109,269 200.109,270 21.23,271 200.109,272 200.109,273 9.28,274 200.109,275 58.603,276 36.247,277 41.488,278 1426,279 2436,280 20.438,281 3.363,282 3.407,283 3.212,284 3.14,285 2.52,286 2.585,287 2.281,288 0.71,289 0.198,290 1.252,291 1.576,292 1.58,293 1.575,294 0.748,295 1.307,296 0.515,297 1.069,298 0.43,299 0.303,300 0.939,301 0.893,302 0.882,303 19.149,304 52.659,305 91.876,306 145.853,307 166.608,308 171.362,309 171.362,310 34,311 122.08,312 215.36,313 289.635,314 11.422,315 11.422,316 9.081,317 45.69,318 14.905,319 1.911,320 -0.088,321 0.964,322 0.921,323 1.385,324 3.047,325 2.047,326 2.047,327 2.047,328 2.047,330 11.239,331 1.101,332 0.111,333 0.955,334 2,335 9.167,336 392.072,337 0.655,338 0.563,339 1.387,340 0.041,341 11.1,342 0.076,344 5.137,345 0.353,346 1,348 -1.117,349 -0.729,350 -0.781,351 0.784,352 2,353 6,354 176.567,355 0.784,356 0.951,357 0.112,358 0.362,359 0.046,361 -0.879,362 0.053,363 -0.068,365 -1.246,366 -1.246,367 -2.642,368 -1.097,369 -1.246,370 -2.642,371 1,372 3.533,373 3.526,374 3.434,375 5.953,376 6.812,377 7.683,378 5.094,379 6.363,380 5.323,381 5.079,382 7.643,383 6.213,384 7.832,385 149.798,386 147.586,387 220.14,388 139,389 1.366,391 1.152,392 2.55,393 2.644,394 0.033,395 370.842,396 2.982,397 2.757,398 2.833,399 2.52,400 2.374,401 1.197,402 1.111,403 1.495,404 0.568,405 0.901,406 3.907,407 2.041,408 21.23,409 3,415 0.941,416 3.526,417 5.323,418 18.106,419 18.106,420 18.106,421 18.106,422 4.746,423 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1.897,294 1.04,295 1.578,296 0.947,297 1.575,298 1.262,299 1.192,300 1.562,301 1.445,302 1.489,303 36.605,304 90.58,305 166.109,306 271.33,307 335.634,308 340.389,309 340.389,310 138,311 219.004,312 394.67,313 526.13,314 19.725,315 19.725,316 17.085,317 84.978,318 27.468,319 2.537,320 0.034,321 0.98,322 0.838,323 1.255,324 3.548,325 2.548,326 2.548,327 2.548,328 2.548,329 3,330 14.728,331 1.262,332 0.059,333 1.099,334 4,335 14.417,336 633.053,337 1.276,338 0.53,339 1.716,340 0.052,341 7.5,342 0.908,343 6.134,344 5.492,345 0.35,346 5,347 6,348 1.161,349 1,350 1,351 0.661,352 9,353 13,354 364.904,355 0.668,356 1.765,357 0.077,358 0.404,359 -0.102,360 0.009,361 1,362 0.028,363 -0.076,364 9,365 0.991,366 0.991,367 2.157,368 0.885,369 0.991,370 2.157,371 5,372 4.164,373 4.644,374 4.736,375 6.801,376 7.68,377 8.596,378 5.922,379 7.214,380 6.213,381 6.098,382 8.524,383 7.062,384 8.751,385 269.434,386 271.288,387 405.82,388 255,389 5.401,390 4,391 1.141,392 3.873,393 3.509,394 0.025,395 593.722,396 3.271,397 3.273,398 3.346,399 3.101,400 3.096,401 1.422,402 1.369,403 1.658,404 1.204,405 1.075,406 3.896,407 2.203,408 39.331,409 5,410 1,411 1,412 1,413 1,414 11,415 1.022,416 4.644,417 6.213,418 36.207,419 36.207,420 36.207,421 36.207,422 9.958,423 1.353,424 11.799,425 1.436,426 22,427 4.673,428 3.54,429 3.228,430 3.304,431 3.039,432 3.095,433 3.073,434 1.262,435 1.192,436 1.562,437 1.445,438 1.489,439 11.127,440 9.055,441 7.087,442 4.419,443 1.278,444 -0.089,445 1.057,446 4.041,447 51.236,448 56.641,449 45,450 15.241,451 15.241,452 15.241,453 15.241,454 15.241,455 15.241,456 15.852,457 448.712,458 3.396,459 2.396,460 2.396,461 7.628,462 2.369,463 2.185,464 5.061,465 2.994,466 2,467 5.997,468 1.927,469 3.965,470 2.745,471 1.794,472 3.692,473 1.701,474 3.847,475 6.699}