@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL1743127

@attribute molecule_id {CHEMBL11,CHEMBL1106,CHEMBL115,CHEMBL1200629,CHEMBL1502,CHEMBL163,CHEMBL1732,CHEMBL2,CHEMBL219916,CHEMBL290106,CHEMBL30,CHEMBL339427,CHEMBL360861,CHEMBL46,CHEMBL481,CHEMBL48361,CHEMBL49,CHEMBL517,CHEMBL55,CHEMBL58,CHEMBL590799,CHEMBL603,CHEMBL691,CHEMBL790,CHEMBL84,CHEMBL87563,CHEMBL900,CHEMBL902,CHEMBL932,CHEMBL941,CHEMBL95}
@attribute GATS5m numeric
@attribute P_VSA_LogP_2 numeric
@attribute BLTA96 numeric
@attribute BLTD48 numeric
@attribute BLTF96 numeric
@attribute MLOGP numeric
@attribute MLOGP2 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 BIC2 numeric
@attribute BIC3 numeric
@attribute BIC4 numeric
@attribute BIC5 numeric
@attribute BID numeric
@attribute BLI 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.010 numeric
@attribute C.011 numeric
@attribute C.012 numeric
@attribute C.013 numeric
@attribute C.016 numeric
@attribute C.017 numeric
@attribute C.019 numeric
@attribute C.020 numeric
@attribute C.021 numeric
@attribute C.022 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.032 numeric
@attribute C.033 numeric
@attribute C.034 numeric
@attribute C.039 numeric
@attribute C.040 numeric
@attribute C.041 numeric
@attribute C.042 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_LL 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_DD numeric
@attribute CATS2D_02_DL numeric
@attribute CATS2D_02_DP numeric
@attribute CATS2D_02_LL numeric
@attribute CATS2D_02_PL numeric
@attribute CATS2D_02_PP numeric
@attribute CATS2D_03_AA numeric
@attribute CATS2D_03_AL numeric
@attribute CATS2D_03_AN numeric
@attribute CATS2D_03_AP numeric
@attribute CATS2D_03_DA numeric
@attribute CATS2D_03_DD numeric
@attribute CATS2D_03_DL numeric
@attribute CATS2D_03_LL numeric
@attribute CATS2D_03_PL numeric
@attribute CATS2D_04_AA numeric
@attribute CATS2D_04_AL numeric
@attribute CATS2D_04_AP numeric
@attribute CATS2D_04_DA numeric
@attribute CATS2D_04_DD numeric
@attribute CATS2D_04_DL numeric
@attribute CATS2D_04_DP numeric
@attribute CATS2D_04_LL numeric
@attribute CATS2D_04_PL numeric
@attribute CATS2D_05_AA numeric
@attribute CATS2D_05_AL numeric
@attribute CATS2D_05_AN numeric
@attribute CATS2D_05_AP numeric
@attribute CATS2D_05_DA numeric
@attribute CATS2D_05_DD numeric
@attribute CATS2D_05_DL numeric
@attribute CATS2D_05_DP 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_AP numeric
@attribute CATS2D_06_DA 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_AP numeric
@attribute CATS2D_07_DA numeric
@attribute CATS2D_07_DD numeric
@attribute CATS2D_07_DL numeric
@attribute CATS2D_07_DP 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_AN numeric
@attribute CATS2D_08_AP numeric
@attribute CATS2D_08_DA numeric
@attribute CATS2D_08_DD numeric
@attribute CATS2D_08_DL numeric
@attribute CATS2D_08_LL numeric
@attribute CATS2D_08_PL numeric
@attribute CATS2D_09_AA numeric
@attribute CATS2D_09_AL numeric
@attribute CATS2D_09_AN numeric
@attribute CATS2D_09_AP numeric
@attribute CATS2D_09_DA numeric
@attribute CATS2D_09_DD numeric
@attribute CATS2D_09_DL numeric
@attribute CATS2D_09_LL 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 CIC0 numeric
@attribute CIC1 numeric
@attribute CIC2 numeric
@attribute CIC3 numeric
@attribute CIC4 numeric
@attribute CIC5 numeric
@attribute CID numeric
@attribute Cl.089 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.Dtr09 numeric
@attribute D.Dtr10 numeric
@attribute D.Dtr11 numeric
@attribute D.Dtr12 numeric
@attribute DECC numeric
@attribute DELS numeric
@attribute Depressant.50 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_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.dm. 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 pXC50 numeric

@data
{1 1.064,2 11.815,3 -5.11,4 -5,5 -4.68,6 3.876,7 15.025,8 1.209,9 7.381,10 4.388,11 19.254,12 90.606,13 6.232,14 0.522,15 3.862,16 4.002,17 3.296,18 3.43,19 4.782,20 3.363,21 4.428,22 4.645,23 3.604,24 3.827,25 5.229,26 3.731,27 4.706,28 4.935,29 3.752,30 4.053,31 5.462,32 3.927,33 4.858,34 5.128,35 3.684,36 4.104,37 5.546,38 3.942,39 4.846,40 5.106,41 3.614,42 4.107,43 5.541,44 3.922,45 4.834,46 5.137,47 3.416,48 3.961,49 5.481,50 3.753,51 4.619,52 4.911,53 3.25,54 3.757,55 5.3,56 3.553,57 4.451,58 4.751,59 2.979,60 3.564,61 5.142,62 3.351,63 0.056,64 0.633,65 10.824,66 4.373,67 8.293,68 6.386,69 0.143,70 1.056,71 19.245,72 6.984,73 13.385,74 10.522,75 0.154,76 1.35,77 25.13,78 9.812,79 16.772,80 14.496,81 0.22,82 1.495,83 29.087,84 11.342,85 20.019,86 16.712,87 0.139,88 1.452,89 28.329,90 12.092,91 19.751,92 17.444,93 0.167,94 1.377,95 27.974,96 11.19,97 21.915,98 16.464,99 0.128,100 1.123,101 22.558,102 9,103 18.555,104 13.265,105 0.131,106 0.943,107 19.125,108 7.307,109 17.467,110 10.886,111 9,112 31,113 0.211,114 0.485,115 0.658,116 0.736,117 0.751,118 0.751,119 3.105,120 1.022,121 42.2,123 3,126 2,127 2,139 8,140 2,141 2,160 11,163 6,169 12,173 6,179 11,181 1,182 2,188 15,198 17,202 4,208 9,212 6,218 3,222 2,239 588,240 14.397,241 14.397,242 14.397,243 14.397,244 14.397,245 12.943,246 18.24,247 8.765,248 14.609,249 11.386,250 11.386,251 11.386,252 11.386,253 11.386,254 9.233,255 24.599,256 4.162,257 11.732,258 4.283,259 2.711,260 1.722,261 1.278,262 1.189,263 1.189,264 3.79,267 1,268 1,269 331,270 2.915,272 74.586,273 44.424,276 141.873,278 1.029,279 5.589,281 1,282 1,283 1,284 1,285 0.8,286 0.5,287 1,288 1,289 0.9,290 43,291 155,292 4.456,293 3.428,294 6.798,295 4.149,296 3.188,297 4.02,298 0.8,299 11.218,300 3.067,301 4.045,302 2.789,303 6.074,304 3.633,305 2.639,306 3.665,307 0.8,308 8.722,309 2.621,310 3.346,311 2.585,312 5.269,313 3.189,314 2.252,315 2.493,317 6.35,318 2.12,319 3.199,320 2.451,321 4.655,322 3.06,323 2.114,324 2.214,326 5.166,327 1.984,328 2.97,329 1.631,330 4.247,331 2.554,332 1.557,333 2.156,335 3.625,336 1.551,337 2.867,338 1.519,339 3.917,340 2.414,341 1.414,342 2.03,344 3.393,345 1.414,346 2.736,347 1.343,348 3.607,349 2.28,350 1.289,351 1.839,353 2.942,354 1.277,355 2.417,356 1.325,357 3.584,358 2.217,359 1.24,360 1.403,362 2.756,363 1.209,364 1.986,365 0.801,366 3.159,367 1.734,368 0.742,369 0.905,371 1.681,372 0.735,373 1.619,374 0.577,375 3.056,376 1.44,377 0.465,378 0.522,379 1.124,380 0.452,381 1.102,382 0.108,383 4}
{0 CHEMBL1106,1 0.986,2 37.537,3 -4.43,4 -4.36,5 -4.11,6 3.198,7 10.224,8 1.342,9 5.895,10 3.371,11 11.362,12 76.901,13 7.334,14 0.545,15 3.648,16 3.774,17 3.23,18 3.265,19 4.7,20 3.234,21 4.178,22 4.343,23 3.622,24 3.697,25 5.169,26 3.642,27 4.47,28 4.666,29 3.748,30 3.905,31 5.365,32 3.828,33 4.571,34 4.78,35 3.723,36 3.951,37 5.479,38 3.848,39 4.644,40 4.898,41 3.601,42 3.89,43 5.537,44 3.756,45 4.435,46 4.724,47 3.021,48 3.529,49 5.321,50 3.336,51 3.965,52 4.306,53 2.058,54 2.898,55 4.684,56 2.61,57 3.133,58 3.529,59 0.63,60 1.865,61 3.584,62 1.47,63 0.037,64 0.511,65 6.975,66 2.917,67 7.14,68 3.974,69 0.146,70 0.869,71 12.688,72 5.222,73 14.158,74 7.185,75 0.124,76 1.122,77 17.841,78 6.961,79 13.919,80 9.755,81 0.131,82 1.219,83 20.071,84 7.926,85 19.306,86 11.154,87 0.148,88 1.261,89 23.083,90 8.904,91 24.923,92 12.792,93 0.172,94 1.001,95 19.704,96 7.002,97 30.566,98 10.201,99 0.103,100 0.574,101 13.154,102 4.866,103 19.516,104 7.194,105 0.045,106 0.223,107 6.091,108 2.258,109 7.848,110 3.407,111 2,112 32,113 0.246,114 0.574,115 0.702,116 0.805,117 0.874,118 0.9,119 3.015,120 0.899,121 47.1,123 1,127 1,128 1,139 8,140 3,141 1,150 1,154 1,155 1,156 1,160 12,162 1,163 3,164 2,165 2,169 14,173 6,179 12,182 7,186 3,188 9,189 3,191 6,196 5,198 9,200 5,202 2,206 3,208 7,210 3,216 1,218 3,220 1,239 281,240 13.276,241 13.276,242 13.276,243 13.276,244 13.276,245 11.51,246 17.342,247 7.792,248 13.459,249 10.887,250 10.887,251 10.887,252 10.887,253 10.887,254 8.361,255 26.901,256 3.689,257 11.21,258 3.746,259 1.952,260 1.257,261 0.691,262 0.316,263 0.176,264 3.717,266 1,267 1,268 1,269 253,270 1.871,271 21.026,272 54.509,273 26.842,275 40.71,276 92.653,278 0.659,279 9.651,281 1,282 1,283 0.83,284 1,285 0.8,286 0.5,287 1,288 1,289 0.88,290 39.5,291 112,292 4.539,293 3.671,294 7.016,295 4.276,296 3.319,297 4.047,298 1.316,299 12.001,300 3.186,301 4.101,302 3.009,303 6.285,304 3.712,305 2.727,306 3.705,307 0.718,308 9.375,309 2.686,310 3.892,311 2.86,312 5.891,313 3.546,314 2.578,315 3.203,316 0.68,317 8.18,318 2.482,319 3.144,320 2.264,321 4.964,322 2.757,323 1.802,324 2.274,325 0.165,326 5.28,327 1.719,328 2.97,329 1.704,330 4.442,331 2.547,332 1.554,333 2.166,335 4.084,336 1.544,337 2.904,338 1.589,339 4.072,340 2.445,341 1.47,342 2.059,344 3.327,345 1.43,346 2.751,347 1.379,348 3.695,349 2.304,350 1.306,351 1.858,353 2.959,354 1.303,355 2.399,356 1.173,357 3.597,358 2.033,359 1.055,360 1.351,362 2.66,363 1.03,364 2.034,365 1.031,366 3.55,367 1.767,368 0.823,369 0.963,371 2.096,372 0.775,373 1.363,374 0.358,375 2.898,376 1.083,377 0.092,378 0.113,379 0.243,380 0.091,381 1.08,382 0.174,383 4.526}
{0 CHEMBL115,1 1.075,2 54.154,3 -2.95,4 -2.96,5 -2.86,6 1.725,7 2.975,8 1.45,9 14.889,10 3.189,11 10.17,12 175.967,13 6.673,14 0.367,15 4.589,16 4.721,17 4.049,18 4.103,19 5.609,20 4.061,21 5.172,22 5.364,23 4.425,24 4.531,25 6.128,26 4.464,27 5.523,28 5.743,29 4.495,30 4.729,31 6.473,32 4.617,33 5.688,34 5.965,35 4.509,36 4.748,37 6.575,38 4.618,39 5.635,40 5.867,41 4.591,42 4.73,43 6.745,44 4.64,45 5.701,46 5.946,47 4.596,48 4.799,49 6.729,50 4.694,51 5.753,52 6.007,53 4.6,54 4.876,55 6.658,56 4.75,57 5.809,58 6.069,59 4.651,60 4.904,61 6.781,62 4.773,63 0.091,64 1.326,65 21.475,66 8.733,67 20.889,68 12.257,69 0.37,70 2.199,71 39.882,72 14.342,73 47.299,74 21.031,75 0.744,76 2.847,77 58.139,78 19.843,79 86.966,80 29.008,81 0.772,82 3.037,83 69.765,84 22.992,85 107.979,86 34.186,87 1.028,88 2.914,89 66.812,90 20.989,91 180.16,92 30.406,93 1.175,94 3.154,95 71.382,96 22.131,97 166.866,98 32.64,99 0.778,100 3.347,101 73.911,102 25.046,103 122.088,104 36.668,105 0.892,106 3.452,107 78.401,108 26.98,109 149.799,110 39.307,111 53,112 69,113 0.215,114 0.522,115 0.731,116 0.825,117 0.866,118 0.875,119 3.832,120 0.98,121 39.1,122 3,123 3,124 1,127 5,128 4,130 1,139 11,140 4,142 2,149 2,160 18,163 4,165 2,167 7,169 22,172 2,173 5,176 2,177 1,178 8,179 13,181 2,182 7,184 1,186 6,188 7,191 10,194 2,195 1,196 7,198 8,201 1,202 12,204 3,205 1,206 8,208 10,211 1,212 8,216 7,218 10,221 1,222 6,225 1,226 1,227 12,228 19,230 2,231 6,234 4,235 1,236 6,237 20,239 4731,240 29.825,241 29.825,242 29.825,243 29.825,244 29.825,245 27.335,246 36.355,247 17.714,248 30.228,249 24.269,250 24.269,251 24.269,252 24.269,253 24.269,254 20.619,255 53.214,256 8.534,257 24.934,258 5.074,259 3.001,260 1.593,261 0.962,262 0.688,263 0.623,264 4.53,268 1,269 1445,270 5.339,271 122.409,272 685.914,274 227.756,278 1.995,279 52.857,282 0.75,283 0.5,284 0.67,285 0.9,286 1,287 0.67,288 0.5,289 0.71,290 96.5,291 670,292 4.401,293 3.818,294 6.729,295 4.171,296 3.189,297 3.915,298 1.959,299 10.959,300 3.132,301 4.237,302 3.748,303 6.577,304 4.149,305 3.181,306 3.471,307 1.909,308 10.488,309 3.075,310 4.039,311 3.413,312 6.329,313 3.92,314 2.964,315 3.459,316 0.916,317 9.71,318 2.858,319 3.991,320 3.188,321 6.086,322 3.832,323 2.832,324 3.324,325 0.815,326 8.871,327 2.806,328 3.893,329 2.997,330 5.551,331 3.564,332 2.593,333 3.083,334 0.561,335 7.596,336 2.521,337 3.792,338 2.837,339 5.474,340 3.421,341 2.423,342 2.979,343 0.172,344 6.912,345 2.417,346 3.409,347 2.727,348 5.292,349 3.234,350 2.267,351 2.526,352 0.163,353 6.654,354 2.18,355 3.331,356 2.495,357 5.192,358 3.09,359 2.131,360 2.41,362 6.251,363 2.053,364 3.291,365 2.353,366 5.015,367 3.081,368 2.113,369 2.35,371 5.98,372 2.015,373 2.979,374 2.27,375 4.782,376 2.745,377 1.787,378 2.109,379 5.078,380 1.704,381 2.93,382 2.066,383 5.108}
{0 CHEMBL1200629,1 0.936,2 41.372,3 -2.7,4 -2.72,5 -2.64,6 1.474,7 2.173,8 1.286,9 11.775,10 4.148,11 17.206,12 156.191,13 5.752,15 4.632,16 4.772,17 3.988,18 4.124,19 5.407,20 4.054,21 5.338,22 5.549,23 4.454,24 4.655,25 6.075,26 4.556,27 5.772,28 6.008,29 4.63,30 4.991,31 6.414,32 4.847,33 6.019,34 6.288,35 4.692,36 5.152,37 6.602,38 4.97,39 6.141,40 6.434,41 4.754,42 5.188,43 6.759,44 5.004,45 6.12,46 6.396,47 4.73,48 5.192,49 6.808,50 5.013,51 6.149,52 6.439,53 4.623,54 5.179,55 6.83,56 4.968,57 6.107,58 6.424,59 4.428,60 5.052,61 6.731,62 4.816,63 0.108,64 1.357,65 25.591,66 10.44,67 10.985,68 14.92,69 0.567,70 2.435,71 50.117,72 18.572,73 47.003,74 27.279,75 0.745,76 3.474,77 74.896,78 27.962,79 45.087,80 40.817,81 0.695,82 4.181,83 92.364,84 35.125,85 50.033,86 51.463,87 1.039,88 4.44,89 103.375,90 36.991,91 74.391,92 54.869,93 1.008,94 4.408,95 102.429,96 36.693,97 87.277,98 54.043,99 0.941,100 4.403,101 103.394,102 37.839,103 95.126,104 55.683,105 0.963,106 3.99,107 96.835,108 34.386,109 91.379,110 51.288,111 58,112 70,113 0.192,114 0.359,115 0.658,116 0.801,117 0.838,118 0.85,119 3.718,120 1.142,121 35.1,122 4,123 13,124 4,125 2,126 1,127 4,128 4,149 2,160 20,162 2,163 9,169 27,170 3,172 1,173 9,175 1,179 28,180 3,182 9,188 25,189 3,190 1,191 19,193 1,198 27,200 4,202 13,208 25,210 2,212 16,218 28,220 3,222 10,228 22,229 1,230 1,231 6,233 1,237 20,239 2818,240 26.451,241 26.451,242 26.451,243 26.451,244 26.451,245 26.036,246 26.314,247 15.067,248 26.869,249 22.202,250 22.202,251 22.202,252 22.202,253 22.202,254 21.581,255 32.527,256 7.113,257 22.909,258 5.314,259 4.192,260 2.193,261 1.23,262 0.987,263 0.905,264 4.426,268 1,269 1031,270 4.637,271 68.993,272 427.77,274 114.908,275 248.909,278 1.898,279 36.843,282 0.75,283 0.67,284 0.83,285 0.7,286 1,287 0.83,288 1,289 0.83,290 85,291 471,292 4.774,293 3.94,294 8.014,295 4.758,296 3.773,297 3.776,298 2.443,299 15.32,300 3.728,301 4.599,302 3.711,303 7.861,304 4.583,305 3.599,306 3.6,307 2.443,308 14.639,309 3.547,310 4.303,311 3.644,312 7.442,313 4.239,314 3.303,315 3.303,316 1.2,317 13.055,318 3.075,319 3.954,320 3.616,321 6.51,322 3.885,323 2.941,324 2.982,325 0.8,326 10.195,327 2.772,328 3.587,329 3.449,330 6.268,331 3.455,332 2.479,333 2.721,334 0.286,335 8.943,336 2.419,337 3.543,338 3.13,339 5.655,340 3.296,341 2.353,342 2.658,343 0.286,344 6.928,345 2.208,346 3.388,347 2.541,348 5.433,349 3.163,350 2.185,351 2.409,353 6.626,354 2.106,355 3.123,356 2.419,357 5.243,358 3.004,359 2.002,360 2.129,362 5.865,363 1.993,364 2.923,365 2.062,366 4.891,367 2.871,368 1.876,369 1.922,371 5.112,372 1.857,373 2.869,374 1.936,375 4.655,376 2.835,377 1.843,378 1.867,379 4.732,380 1.824,381 2.56,382 1.699,383 4.599}
{0 CHEMBL1502,1 1.273,2 0.9,3 -1.86,4 -1.92,5 -1.93,6 0.635,7 0.403,8 2.007,9 10.885,10 2.951,11 8.71,12 90.202,13 9.351,14 0.571,15 3.865,16 3.942,17 3.697,18 3.358,19 5.103,20 3.376,21 4.391,22 4.516,23 4.035,24 3.674,25 5.891,26 3.697,27 4.437,28 4.553,29 4.068,30 3.78,31 5.757,32 3.775,33 4.541,34 4.676,35 4.094,36 3.807,37 5.875,38 3.788,39 4.637,40 4.816,41 4.015,42 3.779,43 5.944,44 3.721,45 4.528,46 4.724,47 3.855,48 3.622,49 5.905,50 3.578,51 4.406,52 4.626,53 3.684,54 3.452,55 5.717,56 3.421,57 4.141,58 4.309,59 3.587,60 3.294,61 5.382,62 3.316,63 0.262,64 0.74,65 6.452,66 4.12,67 24.667,68 3.72,69 1.043,70 1.179,71 18.065,72 6.286,73 104.92,74 5.912,75 0.733,76 1.124,77 14.739,78 6.592,79 58.774,80 6.382,81 0.784,82 1.248,83 16.238,84 7.64,85 55.955,86 7.281,87 1.111,88 1.322,89 26.782,90 9.297,91 97.524,92 8.882,93 0.963,94 1.162,95 26.331,96 7.866,97 99.736,98 8.496,99 0.913,100 0.97,101 23.555,102 6.627,103 91.014,104 7.919,105 0.623,106 0.845,107 15.554,108 4.689,109 70.193,110 4.098,111 36,112 39,113 0.352,114 0.668,115 0.805,116 0.848,117 0.856,118 0.882,119 3.304,120 0.935,121 39,126 2,127 1,129 1,139 4,141 3,142 1,143 2,147 1,153 1,160 1,163 5,165 1,167 1,169 1,172 3,173 3,176 1,178 2,179 1,181 3,182 1,190 2,191 2,194 2,201 2,202 2,204 1,211 2,212 3,214 1,216 1,222 3,230 1,231 3,237 2,239 986,240 17.48,241 17.48,242 17.48,243 17.48,244 17.48,245 15.527,246 16.48,247 10.19,248 18.656,249 13.702,250 13.702,251 13.702,252 13.702,253 13.702,254 10.544,255 16.792,256 4.659,257 15.414,258 3.35,259 1.552,260 0.769,261 0.525,262 0.476,263 0.33,264 3.983,266 1,267 1,268 1,269 592,270 3.674,271 57.314,272 163.737,274 109.321,278 1.749,279 42.681,282 1,283 1,284 1,285 0.8,286 0.5,287 1,288 1,289 0.9,290 60.5,291 283,292 4.526,293 4.799,294 6.512,295 4.014,296 3.093,297 4.456,298 3.272,299 10.207,300 2.872,301 4.368,302 3.493,303 6.351,304 3.942,305 2.996,306 4.025,307 2.621,308 9.799,309 2.825,310 3.941,311 3.343,312 5.841,313 3.474,314 2.605,315 3.369,316 0.86,317 8.021,318 2.245,319 3.62,320 3.017,321 5.355,322 3.207,323 2.346,324 2.929,325 0.86,326 6.921,327 2.023,328 3.311,329 2.724,330 5.163,331 2.909,332 2.002,333 2.562,334 0.302,335 6.037,336 1.799,337 3.029,338 2.37,339 4.472,340 2.654,341 1.823,342 2.288,344 4.585,345 1.472,346 2.995,347 2.213,348 4.354,349 2.491,350 1.53,351 2.087,353 4.247,354 1.456,355 2.917,356 1.811,357 4.188,358 2.433,359 1.515,360 2.029,362 3.579,363 1.385,364 2.621,365 1.526,366 3.93,367 2.042,368 1.162,369 1.587,371 3.085,372 1.009,373 2.008,374 1.261,375 3.193,376 1.694,377 0.819,378 0.943,379 1.574,380 0.709,381 1.945,382 0.914,383 4.365}
{0 CHEMBL163,1 0.845,2 71.458,3 -2.75,4 -2.77,5 -2.69,6 1.524,7 2.324,8 1.615,9 16.9,10 5.512,11 30.377,12 198.799,13 7.358,14 0.415,15 4.647,16 4.771,17 4.233,18 4.191,19 5.719,20 4.131,21 5.199,22 5.382,23 4.585,24 4.575,25 6.242,26 4.484,27 5.475,28 5.689,29 4.585,30 4.703,31 6.459,32 4.585,33 5.657,34 5.907,35 4.61,36 4.729,37 6.668,38 4.619,39 5.618,40 5.834,41 4.734,42 4.746,43 6.818,44 4.667,45 5.7,46 5.924,47 4.769,48 4.84,49 6.802,50 4.751,51 5.803,52 6.034,53 4.786,54 4.939,55 6.845,56 4.828,57 5.886,58 6.132,59 4.876,60 5.008,61 6.912,62 4.888,63 0.05,64 1.428,65 22.419,66 9.665,67 18.901,68 12.464,69 0.649,70 2.286,71 44.644,72 15.898,73 65.711,74 21.325,75 0.6,76 2.778,77 59.715,78 20.718,79 92.043,80 27.729,81 1.018,82 3.085,83 77.246,84 22.499,85 140.503,86 30.576,87 1.328,88 2.991,89 67.65,90 21.197,91 203.457,92 28.796,93 1.01,94 3.28,95 75.625,96 23.758,97 170.743,98 32.135,99 1.078,100 3.548,101 81.122,102 27.42,103 170.241,104 37.09,105 1.096,106 3.853,107 92.733,108 30.579,109 178.2,110 40.98,111 86,112 71,113 0.236,114 0.568,115 0.765,116 0.821,117 0.838,118 0.844,119 3.934,120 1.051,121 37.8,122 4,123 3,124 2,126 1,127 2,128 4,139 10,140 2,142 1,143 1,146 1,147 1,149 1,150 2,151 1,152 1,160 18,162 2,163 3,165 5,167 5,169 20,172 1,173 4,176 1,177 2,178 7,179 14,181 1,182 9,185 1,186 8,188 5,190 3,191 11,194 5,195 1,196 12,198 7,201 1,202 9,204 2,206 10,208 10,212 15,214 3,215 1,216 11,218 11,221 1,222 13,225 1,226 1,227 14,228 18,230 2,231 13,234 3,236 7,237 23,239 7188,240 33.067,241 33.067,242 33.067,243 33.067,244 33.067,245 29.96,246 36.717,247 19.887,248 33.963,249 26.164,250 26.164,251 26.164,252 26.164,253 26.164,254 21.494,255 41.552,256 9.524,257 27.596,258 4.999,259 2.726,260 1.38,261 0.993,262 0.875,263 0.834,264 4.619,269 1775,270 6.442,271 391.79,272 448.244,278 2.464,279 61.554,282 0.5,283 0.5,284 0.5,285 0.8,286 1,287 0.33,289 0.52,290 108,291 845,292 4.201,293 3.806,294 6.381,295 3.972,296 2.996,297 3.781,298 2.204,299 9.622,300 2.924,301 4.108,302 3.664,303 6.112,304 3.851,305 2.893,306 3.482,307 1.959,308 8.971,309 2.784,310 4.007,311 3.615,312 6.021,313 3.789,314 2.858,315 3.464,316 1.702,317 8.649,318 2.646,319 3.932,320 3.07,321 5.853,322 3.628,323 2.658,324 3.457,325 0.814,326 7.929,327 2.596,328 3.923,329 3.034,330 5.583,331 3.55,332 2.584,333 3.257,334 0.73,335 7.65,336 2.465,337 3.809,338 2.823,339 5.372,340 3.46,341 2.559,342 2.984,343 0.298,344 7.05,345 2.392,346 3.749,347 2.769,348 5.297,349 3.398,350 2.418,351 2.933,352 0.141,353 6.8,354 2.262,355 3.513,356 2.601,357 5.166,358 3.22,359 2.261,360 2.61,361 0.102,362 6.298,363 2.151,364 3.388,365 2.584,366 5.105,367 3.115,368 2.142,369 2.555,371 6.163,372 2.073,373 3.248,374 2.434,375 4.935,376 3.039,377 2.078,378 2.317,379 5.689,380 1.973,381 2.967,382 2.184,383 4.625}
{0 CHEMBL1732,1 1.115,2 41.143,3 -3.78,4 -3.75,5 -3.56,6 2.553,7 6.519,8 1.542,9 13.302,10 3.307,11 10.934,12 159.468,13 7.297,14 0.32,15 4.505,16 4.622,17 4.066,18 4.033,19 5.52,20 4.02,21 5.136,22 5.298,23 4.56,24 4.527,25 6.145,26 4.498,27 5.504,28 5.695,29 4.713,30 4.754,31 6.52,32 4.701,33 5.664,34 5.871,35 4.757,36 4.81,37 6.763,38 4.752,39 5.681,40 5.895,41 4.697,42 4.783,43 6.859,44 4.711,45 5.638,46 5.872,47 4.638,48 4.742,49 6.706,50 4.662,51 5.62,52 5.857,53 4.551,54 4.67,55 6.706,56 4.595,57 5.481,58 5.701,59 4.464,60 4.595,61 6.586,62 4.509,63 0.061,64 1.216,65 17.281,66 7.515,67 16.188,68 9.904,69 0.596,70 2.143,71 35.379,72 13.28,73 49.459,74 18.357,75 0.884,76 2.842,77 54.287,78 19.094,79 91.625,80 26.044,81 1.143,82 3.128,83 66.321,84 21.915,85 163.172,86 29.839,87 1.544,88 3.101,89 69.09,90 22.05,91 237.089,92 30.032,93 0.97,94 3.028,95 65.655,96 21.288,97 145.093,98 30.072,99 1.197,100 2.838,101 66.469,102 20.341,103 165.298,104 27.972,105 0.93,106 2.513,107 56.099,108 19.194,109 151.375,110 26.04,111 37,112 79,113 0.233,114 0.578,115 0.792,116 0.88,117 0.896,118 0.896,119 3.788,120 0.924,121 41.3,122 1,123 5,124 2,126 1,127 2,128 3,131 1,132 1,139 8,140 4,146 1,147 1,149 3,160 17,162 3,163 8,165 4,167 5,169 19,172 4,173 11,176 3,178 5,179 16,181 2,182 15,184 2,185 1,186 6,188 11,190 5,191 15,194 3,196 5,198 9,201 1,202 19,204 2,206 9,208 6,211 3,212 14,216 7,218 9,221 1,222 12,225 2,226 1,227 5,228 13,230 1,231 14,236 2,237 11,239 3567,240 29.004,241 29.004,242 29.004,243 29.004,244 29.004,245 26.8,246 33.999,247 16.233,248 29.394,249 24.661,250 24.661,251 24.661,252 24.661,253 24.661,254 21.177,255 39.696,256 7.684,257 25.302,258 4.78,259 2.496,260 1.082,261 0.503,262 0.394,263 0.394,264 4.514,268 1,269 1319,270 4.301,271 237.802,272 458.773,274 557.483,275 283.399,276 166.131,277 191.998,278 1.937,279 63.462,282 0.75,283 0.5,284 0.83,285 0.7,286 0.5,287 0.83,288 1,289 0.73,290 93.5,291 572,292 4.879,293 4.459,294 8.108,295 4.791,296 3.839,297 4.609,298 2.228,299 15.813,300 3.651,301 4.689,302 3.917,303 7.335,304 4.34,305 3.352,306 3.965,307 1.983,308 12.585,309 3.313,310 4.311,311 3.705,312 7.022,313 4.191,314 3.236,315 3.479,316 1.901,317 12.05,318 3.086,319 4.065,320 3.545,321 6.462,322 3.884,323 2.908,324 3.384,325 1.465,326 9.882,327 2.842,328 3.954,329 3.479,330 6.431,331 3.75,332 2.755,333 3.224,334 0.93,335 9.738,336 2.737,337 3.8,338 2.98,339 6.309,340 3.558,341 2.589,342 2.994,343 0.8,344 9.069,345 2.518,346 3.727,347 2.93,348 5.944,349 3.471,350 2.482,351 2.904,352 0.583,353 8.211,354 2.449,355 3.529,356 2.742,357 5.636,358 3.3,359 2.332,360 2.819,361 0.186,362 7.296,363 2.237,364 3.45,365 2.564,366 5.367,367 3.255,368 2.278,369 2.547,371 6.896,372 2.226,373 3.305,374 2.552,375 5.114,376 2.922,377 1.949,378 2.456,379 5.884,380 1.889,381 2.926,382 2.164,383 4.9}
{0 CHEMBL2,1 1.202,2 11.547,3 -2.47,4 -2.5,5 -2.45,6 1.241,7 1.541,8 1.685,9 11.607,10 2.108,11 4.442,12 104,13 7.826,14 0.516,15 4.028,16 4.139,17 3.636,18 3.458,19 5.186,20 3.489,21 4.566,22 4.738,23 3.996,24 3.83,25 5.677,26 3.851,27 4.727,28 4.902,29 4.09,30 3.977,31 5.869,32 3.972,33 4.831,34 5.018,35 4.066,36 3.995,37 6.002,38 3.977,39 4.89,40 5.106,41 3.938,42 3.972,43 5.966,44 3.923,45 4.772,46 4.987,47 3.785,48 3.938,49 5.758,50 3.84,51 4.787,52 5.066,53 3.612,54 3.794,55 5.741,56 3.669,57 4.551,58 4.826,59 3.491,60 3.527,61 5.488,62 3.46,63 0.12,64 0.748,65 9.553,66 3.968,67 10.433,68 5.073,69 0.542,70 1.15,71 19.934,72 6.344,73 30.037,74 8.279,75 0.658,76 1.346,77 23.145,78 7.489,79 40.31,80 10.295,81 0.6,82 1.427,83 26.205,84 8.186,85 60.335,86 11.24,87 0.977,88 1.393,89 30.682,90 8.518,91 77.704,92 11.803,93 0.597,94 1.312,95 25.46,96 8.721,97 43.132,98 12.504,99 0.647,100 1.228,101 29.047,102 8.306,103 62.187,104 13.101,105 0.588,106 0.92,107 23.665,108 6.099,109 42.078,110 9.415,111 21,112 44,113 0.284,114 0.627,115 0.728,116 0.776,117 0.811,118 0.818,119 3.375,120 0.859,121 38.8,126 2,127 4,139 4,140 1,141 2,143 1,144 1,145 1,146 1,147 1,149 1,154 1,155 1,156 1,160 2,162 4,163 7,164 1,165 1,167 1,169 1,170 1,172 4,173 7,178 1,179 1,180 1,181 1,182 6,183 2,184 2,186 1,189 1,190 5,191 1,193 1,194 1,201 3,202 1,203 1,204 1,211 3,212 3,213 1,214 1,221 2,222 3,230 1,231 4,233 1,234 1,239 1198,240 19.187,241 19.187,242 19.187,243 19.187,244 19.187,245 17.239,246 24.121,247 11.057,248 19.869,249 15.147,250 15.147,251 15.147,252 15.147,253 15.147,254 11.994,255 32.388,256 5.047,257 16.051,258 3.93,259 1.896,260 1.296,261 1.01,262 0.806,263 0.766,264 4.069,266 1,267 1,268 1,269 705,270 3.082,271 84.542,272 238.997,275 128.854,278 1.893,279 32.078,282 1,283 0.83,284 1,285 0.8,286 0.5,287 1,288 1,289 0.88,290 62.5,291 325,292 4.597,293 3.696,294 6.585,295 4.12,296 3.164,297 4.54,298 1.2,299 10.508,300 3.031,301 4.25,302 3.306,303 6.395,304 3.961,305 2.984,306 3.74,307 0.86,308 9.685,309 2.921,310 4.072,311 3.105,312 6.135,313 3.708,314 2.782,315 3.569,316 0.86,317 9.037,318 2.563,319 3.792,320 2.778,321 5.961,322 3.469,323 2.528,324 3.102,325 0.8,326 8.305,327 2.366,328 3.497,329 2.359,330 5.248,331 3.157,332 2.203,333 2.782,334 0.293,335 6.398,336 2.094,337 3.398,338 2.234,339 5.088,340 2.916,341 1.974,342 2.734,344 5.904,345 1.855,346 2.941,347 2.12,348 4.535,349 2.557,350 1.609,351 2.036,353 4.512,354 1.525,355 2.778,356 1.954,357 4.321,358 2.41,359 1.487,360 1.838,362 3.889,363 1.361,364 2.493,365 1.56,366 3.861,367 2.163,368 1.218,369 1.491,371 2.989,372 1.143,373 2.123,374 1.146,375 3.414,376 1.967,377 1,378 1,379 2.275,380 0.965,381 2.118,382 1.037,383 4.416}
{0 CHEMBL219916,1 0.916,2 58.297,3 -3.76,4 -3.73,5 -3.54,6 2.533,7 6.414,8 1.648,9 13.267,10 2.454,11 6.021,12 115.812,13 7.888,14 0.353,15 4.109,16 4.235,17 3.734,18 3.641,19 5.146,20 3.626,21 4.694,22 4.871,23 4.151,24 4.086,25 5.732,26 4.042,27 4.996,28 5.221,29 4.178,30 4.244,31 5.931,32 4.162,33 5.061,34 5.302,35 4.101,36 4.238,37 6.001,38 4.129,39 5.053,40 5.3,41 3.975,42 4.147,43 6.035,44 4.021,45 4.941,46 5.214,47 3.798,48 3.986,49 5.873,50 3.841,51 4.742,52 5.019,53 3.72,54 3.887,55 5.508,56 3.749,57 4.665,58 4.895,59 3.695,60 3.845,61 5.628,62 3.724,63 0.046,64 0.845,65 10.553,66 4.578,67 5.792,68 6.144,69 0.396,70 1.415,71 21.886,72 8.064,73 26.126,74 11.262,75 0.4,76 1.711,77 35.008,78 11.367,79 38.044,80 15.848,81 0.519,82 1.748,83 37.791,84 12.449,85 51.684,86 17.436,87 0.545,88 1.609,89 39.2,90 12.754,91 75.853,92 17.522,93 0.719,94 1.449,95 36.126,96 11.05,97 80.747,98 15.71,99 0.297,100 1.226,101 29.515,102 9.556,103 29.974,104 13.883,105 0.437,106 1.114,107 29.183,108 8.517,109 48.126,110 11.403,111 10,112 49,113 0.273,114 0.558,115 0.693,116 0.81,117 0.86,118 0.872,119 3.44,120 0.951,121 40.7,123 3,127 4,128 1,139 7,141 5,150 2,160 4,162 2,163 8,165 4,167 2,169 6,173 4,178 3,179 3,181 2,182 8,186 6,188 5,191 4,198 6,201 2,202 6,204 2,208 1,212 4,218 2,221 1,222 4,227 3,228 3,231 1,237 6,239 1386,240 20.516,241 20.516,242 20.516,243 20.516,244 20.516,245 18.777,246 35.045,247 11.947,248 21.04,249 16.797,250 16.797,251 16.797,252 16.797,253 16.797,254 14.098,255 57.548,256 5.671,257 17.698,258 4.107,259 2.383,260 1.568,261 0.857,262 0.556,263 0.481,264 4.151,265 1,267 1,268 1,269 894,270 2.915,271 138.451,272 261.292,274 259.813,278 2.031,279 27.777,282 1,283 1,284 1,285 0.8,286 0.5,287 1,288 1,289 0.9,290 64.833,291 398,292 4.49,293 3.821,294 6.911,295 4.211,296 3.263,297 4.028,298 1.701,299 11.607,300 3.088,301 4.428,302 3.781,303 6.717,304 4.123,305 3.172,306 3.952,307 1.701,308 10.905,309 3.013,310 3.838,311 3.002,312 5.834,313 3.584,314 2.637,315 3.14,316 0.8,317 8.032,318 2.497,319 3.571,320 2.903,321 5.469,322 3.329,323 2.409,324 2.824,325 0.563,326 6.951,327 2.211,328 3.536,329 2.807,330 5.354,331 3.162,332 2.182,333 2.612,334 0.563,335 6.677,336 2.126,337 3.256,338 2.68,339 4.997,340 2.98,341 2.049,342 2.443,343 0.075,344 5.813,345 1.901,346 3.165,347 2.374,348 4.913,349 2.765,350 1.801,351 2.23,352 0.075,353 5.27,354 1.667,355 3.012,356 2.185,357 4.764,358 2.703,359 1.739,360 2.131,362 4.985,363 1.634,364 2.839,365 1.678,366 4.558,367 2.492,368 1.523,369 1.97,371 4.406,372 1.47,373 2.821,374 1.525,375 3.741,376 2.355,377 1.354,378 1.898,379 2.97,380 1.352,381 2.458,382 1.359,383 4.83}
{0 CHEMBL290106,1 0.854,3 -5.32,4 -5.21,5 -4.87,6 4.091,7 16.737,8 1.903,9 6.737,10 6.071,11 36.859,12 81.35,13 14.242,14 0.6,15 3.372,16 3.388,17 3.508,18 3.179,19 4.721,20 3.118,21 3.765,22 3.78,23 3.998,24 3.587,25 5.164,26 3.496,27 4.051,28 4.074,29 4.228,30 3.704,31 5.592,32 3.586,33 3.927,34 3.971,35 4.415,36 3.619,37 5.407,38 3.43,39 3.694,40 3.778,41 3.628,42 3.208,43 5.208,44 3.151,45 3.723,46 3.778,47 3.721,48 3.265,49 5.306,50 3.209,51 3.76,52 3.822,53 3.893,54 3.195,55 5.482,56 3.117,57 3.369,58 3.466,59 3.92,60 2.893,61 4.995,62 2.67,63 0.211,64 0.237,65 3.475,66 1.353,67 24.334,68 1.254,69 0.273,70 0.351,71 6.334,72 1.831,73 28.048,74 2.119,75 0.547,76 0.492,77 22.536,78 4.704,79 58.16,80 3.668,81 0.512,82 0.455,83 31.254,84 5.194,85 60.775,86 3.751,87 0.415,88 0.355,89 15.939,90 3.463,91 46.252,92 3.392,93 0.449,94 0.328,95 10.507,96 2.537,97 55.6,98 2.447,99 0.617,100 0.322,101 16.431,102 3.403,103 68.002,104 3,105 0.463,106 0.213,107 26.795,108 2.974,109 43.644,110 2.764,111 37,112 29,113 0.381,114 0.609,115 0.673,116 0.737,117 0.737,118 0.737,119 3.011,120 1.087,121 48,139 4,141 8,169 10,178 8,188 11,196 4,205 1,208 6,216 6,228 9,239 388,240 12.016,241 12.016,242 12.016,243 12.016,244 12.016,245 10.253,246 9.443,247 6.806,248 12.737,249 9.803,250 9.803,251 9.803,252 9.803,253 9.803,254 7.273,255 7.394,256 3.224,257 11.26,258 2.741,259 1.6,260 1.28,261 0.96,262 0.96,263 0.96,264 3.656,265 4,268 1,269 260,270 2.236,272 123.216,278 0.964,279 29.296,282 1,283 1,284 1,285 0.4,287 1,288 1,289 0.77,290 41.333,291 128,292 4.436,293 4.598,294 6.448,295 3.978,296 3.076,297 4.125,298 2.95,299 9.892,300 2.733,301 4.311,302 3.49,303 6.3,304 3.834,305 2.921,306 4.005,308 9.301,309 2.624,310 3.477,311 3.132,312 5.196,313 2.993,314 2.145,315 2.793,317 6.22,318 1.74,319 3.434,320 2.783,321 4.971,322 2.937,323 2.081,324 2.75,326 5.746,327 1.694,328 3.373,329 2.731,330 4.971,331 2.889,332 2.044,333 2.644,335 5.72,336 1.646,337 3.128,338 2.714,339 4.879,340 2.634,341 1.747,342 2.359,344 5.185,345 1.473,346 1.806,347 1.731,348 3.43,349 1.431,350 0.659,351 0.725,353 1.627,354 0.468,355 1.565,356 1.526,357 2.94,358 1.154,359 0.378,360 0.426,362 0.879,363 0.259,364 1.171,365 0.536,366 2.714,367 0.701,368 -0.145,369 -0.183,371 -0.399,372 -0.109,373 0.909,374 0.349,375 2.653,376 0.405,377 -0.446,378 -0.564,379 -1.156,380 -0.283,381 0.613,382 0.247,383 5.18}
{0 CHEMBL30,1 1.084,2 3.905,3 -2.05,4 -2.1,5 -2.09,6 0.821,7 0.674,8 1.628,9 9,10 0.61,11 0.372,12 69.646,13 7.648,14 0.294,15 3.568,16 3.724,17 3.201,18 3.037,19 4.722,20 2.982,21 4.052,22 4.28,23 3.397,24 3.352,25 5.07,26 3.229,27 4.117,28 4.351,29 3.394,30 3.365,31 5.089,32 3.239,33 4.216,34 4.47,35 3.353,36 3.431,37 5.189,38 3.238,39 4.223,40 4.53,41 3.112,42 3.299,43 5.042,44 3.087,45 3.999,46 4.276,47 2.97,48 3.149,49 4.958,50 2.956,51 3.911,52 4.214,53 2.828,54 2.941,55 4.829,56 2.769,57 3.635,58 3.924,59 2.631,60 2.725,61 4.574,62 2.628,63 0.037,64 0.528,65 7.609,66 2.53,67 9.567,68 3.665,69 0.248,70 0.72,71 17.203,72 4.919,73 19.558,74 6.366,75 0.192,76 0.74,77 17.422,78 4.148,79 19.601,80 6.35,81 0.256,82 0.761,83 19.69,84 5.378,85 28.844,86 7.455,87 0.231,88 0.658,89 22.394,90 5.476,91 27.566,92 8.006,93 0.168,94 0.565,95 14.755,96 4.299,97 28.912,98 6.156,99 0.211,100 0.48,101 15.91,102 3.431,103 23.319,104 5.216,105 0.143,106 0.383,107 8.891,108 2.403,109 13.108,110 3.941,111 21,112 20,113 0.309,114 0.683,115 0.869,116 0.869,117 0.869,118 0.869,119 2.903,120 1.121,121 30.3,122 1,126 1,127 3,143 1,147 1,149 1,150 1,151 1,163 1,165 4,166 1,178 3,181 1,182 1,184 1,188 1,191 1,196 1,205 1,212 1,214 1,216 1,225 1,226 1,230 1,231 1,234 1,236 1,239 325,240 11.621,241 11.621,242 11.621,243 11.621,244 11.621,245 10.292,246 12.682,247 7.358,248 12.253,249 8.287,250 8.287,251 8.287,252 8.287,253 8.287,254 6.571,255 10.416,256 3.319,257 9.191,258 3.416,259 1.448,260 0.47,261 0.47,262 0.47,263 0.47,264 3.536,267 1,268 1,269 301,270 3.464,271 56.919,278 1.412,279 11.171,282 1,283 1,284 1,285 1,286 1,287 1,288 1,289 1,290 37,291 153,292 4.187,293 4.253,294 6.034,295 3.768,296 2.817,297 3.814,298 3.272,299 8.586,300 2.676,301 3.846,302 3.92,303 5.299,304 3.368,305 2.467,306 3.074,307 1.374,308 6.788,309 2.222,310 3.38,311 3.024,312 4.171,313 2.581,314 1.732,315 1.899,316 1.107,317 3.891,318 1.457,319 2.839,320 2.941,321 3.669,322 2.276,323 1.348,324 1.801,325 0.268,326 3.099,327 1.244,328 2.568,329 2.352,330 3.417,331 2.048,332 1.135,333 1.589,335 2.419,336 1.034,337 2.525,338 1.42,339 3.163,340 1.997,341 1.094,342 1.51,344 1.906,345 0.985,346 1.907,347 1.289,348 2.955,349 1.582,350 0.74,351 0.829,353 1.431,354 0.615,355 1.542,356 1.108,357 2.483,358 1.143,359 0.251,360 0.28,362 0.366,363 0.222,364 1.096,365 0.943,366 1.932,367 0.723,368 -0.163,369 -0.191,371 -0.307,372 -0.141,373 0.671,374 0.152,375 1.642,376 0.333,377 -0.591,378 -0.704,379 -1.094,380 -0.543,381 0.412,382 -0.185,383 4.409}
{0 CHEMBL339427,1 0.864,2 14.35,3 -0.38,4 -0.51,5 -0.66,6 -0.854,7 0.73,8 1.427,9 11.889,10 5.361,11 28.745,12 173.374,13 7.091,14 0.471,15 4.56,16 4.665,17 4.094,18 4.079,19 5.612,20 4.062,21 5.136,22 5.305,23 4.505,24 4.524,25 6.09,26 4.496,27 5.443,28 5.601,29 4.713,30 4.804,31 6.465,32 4.742,33 5.693,34 5.906,35 4.734,36 4.932,37 6.567,38 4.83,39 5.779,40 6.004,41 4.843,42 4.991,43 6.676,44 4.907,45 5.783,46 5.954,47 4.919,48 5.061,49 6.813,50 4.99,51 5.903,52 6.11,53 4.91,54 5.114,55 6.854,56 5.015,57 5.928,58 6.154,59 4.872,60 5.078,61 6.855,62 4.976,63 0.045,64 1.168,65 19.234,66 8.564,67 17.156,68 10.878,69 0.329,70 2.004,71 37.056,72 14.068,73 30.746,74 18.542,75 0.7,76 2.65,77 50.142,78 20.46,79 72.786,80 26.796,81 0.599,82 3.262,83 67.037,84 26.705,85 70.122,86 36.166,87 0.817,88 3.497,89 74.866,90 28.126,91 84.453,92 38.009,93 1.05,94 3.539,95 73.137,96 28.253,97 112.128,98 36.182,99 0.873,100 3.943,101 83.736,102 32.315,103 117.169,104 42.906,105 1.121,106 3.974,107 88.013,108 32.038,109 120.257,110 43.056,111 54,112 77,113 0.213,114 0.496,115 0.726,116 0.817,117 0.847,118 0.859,119 3.833,120 0.927,121 43,123 4,126 5,127 2,128 2,139 10,140 6,141 8,160 16,163 10,167 1,169 19,170 3,172 1,173 13,176 3,178 4,179 13,180 2,181 1,182 14,183 1,186 2,188 14,189 3,190 1,191 7,196 6,197 1,198 21,200 1,201 1,202 10,203 2,204 1,206 5,208 29,210 2,211 1,212 12,216 5,217 1,218 24,220 2,221 1,222 13,225 1,227 5,228 18,229 2,231 10,233 1,234 2,236 3,237 17,238 3,239 2234,240 30.347,241 30.347,242 30.347,243 30.347,244 30.347,245 27.367,246 43.355,247 17.042,248 31.205,249 25.025,250 25.025,251 25.025,252 25.025,253 25.025,254 20.281,255 56.509,256 7.949,257 26.319,258 4.999,259 3.103,260 1.564,261 0.954,262 0.75,263 0.672,264 4.551,268 1,269 1194,270 3.674,272 390.978,275 225.988,278 1.284,279 44.485,282 0.75,283 0.67,284 0.83,285 0.8,286 1,287 0.83,288 1,289 0.84,290 97,291 535,292 4.689,293 3.877,294 7.48,295 4.462,296 3.518,297 4.323,298 1.26,299 13.315,300 3.332,301 4.48,302 3.502,303 6.737,304 4.17,305 3.197,306 4.127,307 0.916,308 10.945,309 3.115,310 4.296,311 3.393,312 6.718,313 4.005,314 3.069,315 3.884,316 0.86,317 10.835,318 2.863,319 4.224,320 3.263,321 6.218,322 3.857,323 2.911,324 3.638,325 0.86,326 9.307,327 2.752,328 4.052,329 2.983,330 5.994,331 3.68,332 2.715,333 3.439,334 0.86,335 8.541,336 2.628,337 3.904,338 2.888,339 5.945,340 3.55,341 2.592,342 3.236,343 0.86,344 8.078,345 2.468,346 3.646,347 2.738,348 5.599,349 3.326,350 2.378,351 2.917,352 0.245,353 7.543,354 2.246,355 3.567,356 2.602,357 5.514,358 3.247,359 2.277,360 2.863,361 0.172,362 7.117,363 2.197,364 3.5,365 2.531,366 5.342,367 3.16,368 2.198,369 2.798,371 6.681,372 2.101,373 3.371,374 2.433,375 5.284,376 3.077,377 2.121,378 2.606,379 6.581,380 2.021,381 3.255,382 2.271,383 4.256}
{0 CHEMBL360861,1 0.97,2 19.741,3 -3.18,4 -3.18,5 -3.05,6 1.954,7 3.817,8 1.659,9 13.345,10 1.467,11 2.152,12 109.238,13 7.241,14 0.2,15 4.109,16 4.241,17 3.622,18 3.507,19 5.267,20 3.505,21 4.657,22 4.86,23 3.937,24 3.885,25 5.852,26 3.855,27 4.905,28 5.125,29 4.032,30 4.065,31 6.021,32 4.009,33 5.052,34 5.289,35 3.92,36 4.078,37 6.243,38 3.98,39 5.028,40 5.303,41 3.701,42 4.012,43 5.942,44 3.862,45 4.974,46 5.271,47 3.665,48 3.896,49 5.873,50 3.767,51 4.824,52 5.079,53 3.703,54 3.874,55 5.828,56 3.78,57 4.815,58 5.047,59 3.761,60 3.933,61 5.838,62 3.827,63 0.197,64 0.814,65 12.247,66 4.413,67 16.209,68 6.51,69 0.619,70 1.213,71 23.619,72 6.999,73 61.489,74 10.738,75 0.541,76 1.437,77 30.616,78 9.309,79 53.134,80 14.262,81 0.998,82 1.454,83 37.445,84 10.376,85 136.126,86 15.935,87 0.717,88 1.358,89 37.122,90 10.83,91 106.674,92 16.988,93 0.827,94 1.247,95 36.339,96 8.995,97 110.845,98 15.057,99 0.766,100 1.185,101 30.112,102 8.157,103 85.85,104 12.723,105 0.473,106 1.225,107 28.292,108 9.35,109 61.439,110 13.97,111 55,112 40,113 0.275,114 0.602,115 0.782,116 0.847,117 0.865,118 0.865,119 3.407,120 0.941,121 33.9,123 2,126 2,127 5,133 1,136 1,139 4,140 1,141 1,149 1,150 1,157 2,160 6,162 5,163 6,165 1,167 1,169 7,173 7,176 2,179 6,181 2,182 7,184 3,188 2,190 1,191 6,196 2,202 5,205 1,206 2,211 3,212 3,216 2,218 1,221 1,222 1,225 1,227 5,228 1,230 2,231 4,236 4,237 1,239 1574,240 19.043,241 19.043,242 19.043,243 19.043,244 19.043,245 17.597,246 27.411,247 11.322,248 19.492,249 14.665,250 14.665,251 14.665,252 14.665,253 14.665,254 12.3,255 31.009,256 5.221,257 15.321,258 4.148,259 2.179,260 1.098,261 0.706,262 0.598,263 0.598,264 4.07,267 1,268 1,269 789,270 4.183,272 237.373,278 2.126,279 42.165,282 1,283 0.67,284 0.83,285 1,286 1,287 0.83,288 0.5,289 0.83,290 65.5,291 387,292 4.365,293 3.926,294 6.634,295 4.084,296 3.136,297 3.951,298 2.612,299 10.341,300 2.966,301 4.255,302 3.778,303 5.929,304 3.762,305 2.785,306 3.661,307 1.763,308 8.227,309 2.723,310 3.775,311 3.333,312 5.767,313 3.441,314 2.509,315 3.235,316 1.088,317 7.448,318 2.366,319 3.59,320 2.857,321 5.347,322 3.334,323 2.367,324 2.717,325 0.8,326 6.963,327 2.266,328 3.471,329 2.758,330 5.28,331 3.281,332 2.334,333 2.592,334 0.679,335 6.751,336 2.192,337 3.442,338 2.699,339 5.164,340 3.021,341 2.017,342 2.478,343 0.332,344 5.895,345 2.004,346 2.96,347 1.98,348 3.813,349 2.387,350 1.398,351 2.07,352 0.061,353 3.106,354 1.382,355 2.5,356 1.7,357 3.755,358 2.256,359 1.31,360 1.5,362 2.866,363 1.234,364 2.367,365 1.648,366 3.437,367 2.139,368 1.166,369 1.356,371 2.444,372 1.13,373 2.29,374 1.551,375 3.414,376 2,377 1,378 1.28,379 2.275,380 1,381 1.986,382 1.203,383 5.378}
{0 CHEMBL46,1 0.972,2 7.175,3 -3.69,4 -3.66,5 -3.48,6 2.464,7 6.074,8 1.442,9 7.864,10 2.635,11 6.941,12 86.574,13 7.156,14 0.6,15 3.818,16 3.941,17 3.376,18 3.391,19 4.845,20 3.36,21 4.389,22 4.576,23 3.772,24 3.824,25 5.327,26 3.777,27 4.627,28 4.832,29 3.83,30 3.978,31 5.572,32 3.904,33 4.745,34 4.951,35 3.766,36 4.018,37 5.737,38 3.904,39 4.74,40 4.993,41 3.63,42 3.919,43 5.68,44 3.787,45 4.644,46 4.894,47 3.461,48 3.764,49 5.659,50 3.623,51 4.426,52 4.716,53 3.091,54 3.484,55 5.241,56 3.314,57 4.081,58 4.384,59 3.006,60 3.218,61 4.851,62 3.096,63 0.02,64 0.614,65 8.686,66 3.729,67 5.931,68 5.113,69 0.138,70 1.047,71 16.859,72 6.316,73 13.68,74 8.917,75 0.184,76 1.254,77 22.098,78 8.174,79 19.428,80 11.437,81 0.311,82 1.341,83 25.308,84 9.635,85 35.677,86 13.281,87 0.207,88 1.266,89 26.271,90 9.978,91 38.472,92 14.005,93 0.311,94 1.136,95 24.228,96 8.77,97 51.712,98 12.204,99 0.205,100 0.906,101 20.003,102 6.968,103 33.127,104 10.133,105 0.151,106 0.69,107 13.99,108 4.625,109 13.64,110 7.051,111 10,112 37,113 0.252,114 0.623,115 0.829,116 0.863,117 0.871,118 0.871,119 3.148,120 0.93,121 43.9,122 1,123 2,124 1,126 1,127 1,139 4,140 2,142 1,146 1,147 2,148 1,152 1,160 7,162 1,163 9,169 8,173 6,179 7,181 2,182 7,188 6,191 4,198 7,201 2,202 5,208 5,212 3,218 1,221 1,222 3,228 1,231 2,237 2,239 542,240 14.983,241 14.983,242 14.983,243 14.983,244 14.983,245 13.011,246 13.328,247 8.579,248 15.241,249 12.301,250 12.301,251 12.301,252 12.301,253 12.301,254 9.302,255 11.951,256 4.025,257 12.698,258 3.915,259 1.795,260 0.622,261 0.427,262 0.378,263 0.378,264 3.844,266 1,267 1,268 1,269 385,270 2.345,271 81.467,272 86.59,274 125.883,278 1.343,279 15.642,280 1,281 1,282 1,283 1,284 1,285 0.8,286 0.5,287 1,288 1,289 0.9,290 46.5,291 173,292 4.795,293 3.806,294 7.144,295 4.382,296 3.399,297 4.742,298 1.277,299 12.438,300 3.35,301 4.214,302 3.211,303 6.258,304 3.831,305 2.884,306 3.823,308 9.252,309 2.761,310 3.952,311 2.963,312 6.014,313 3.6,314 2.626,315 3.332,317 8.432,318 2.517,319 3.573,320 2.387,321 5.661,322 3.165,323 2.191,324 2.964,326 7.144,327 2.13,328 3.25,329 2.074,330 5.426,331 2.93,332 1.949,333 2.456,335 6.414,336 1.909,337 2.87,338 1.95,339 4.353,340 2.466,341 1.464,342 2.024,344 3.771,345 1.462,346 2.742,347 1.508,348 4.037,349 2.316,350 1.338,351 1.78,353 3.342,354 1.307,355 2.563,356 1.398,357 3.672,358 2.165,359 1.194,360 1.586,362 2.885,363 1.153,364 2.483,365 1.171,366 3.547,367 2.056,368 1.104,369 1.461,371 2.392,372 1.048,373 2.225,374 0.955,375 3.421,376 1.823,377 0.848,378 1.114,379 2.067,380 0.825,381 1.633,382 0.83,383 6.66}
{0 CHEMBL481,1 1.001,2 39.111,3 -4.04,4 -3.99,5 -3.78,6 2.813,7 7.914,8 1.532,9 16.256,10 3.686,11 13.587,12 161.329,13 7.244,14 0.224,15 4.505,16 4.615,17 4.055,18 4.021,19 5.524,20 4.007,21 5.126,22 5.299,23 4.497,24 4.483,25 6.155,26 4.45,27 5.44,28 5.641,29 4.669,30 4.699,31 6.491,32 4.649,33 5.556,34 5.753,35 4.64,36 4.732,37 6.649,38 4.67,39 5.553,40 5.775,41 4.555,42 4.698,43 6.596,44 4.609,45 5.502,46 5.744,47 4.489,48 4.622,49 6.526,50 4.529,51 5.368,52 5.599,53 4.38,54 4.499,55 6.416,56 4.415,57 5.254,58 5.462,59 4.32,60 4.399,61 6.333,62 4.339,63 0.053,64 1.183,65 17.498,66 7.852,67 11.354,68 10.202,69 0.625,70 2.047,71 36.107,72 13.391,73 50.335,74 18.459,75 0.68,76 2.632,77 51.286,78 18.601,79 80.854,80 25.635,81 1.031,82 2.781,83 59.442,84 20.263,85 125.859,86 27.021,87 1.014,88 2.736,89 60.12,90 20.793,91 132.191,92 28.713,93 0.961,94 2.624,95 57.629,96 19.157,97 109.895,98 27.44,99 0.838,100 2.271,101 50.222,102 16.97,103 93.774,104 23.645,105 0.614,106 1.999,107 44.354,108 15.14,109 86.509,110 20.271,111 41,112 74,113 0.232,114 0.561,115 0.77,116 0.848,117 0.848,118 0.848,119 3.788,120 0.958,121 40.7,122 2,123 7,127 6,128 1,130 1,133 1,134 2,135 1,139 3,140 3,141 1,143 2,149 2,150 1,160 11,162 5,163 16,167 2,169 11,172 1,173 14,176 2,178 3,179 11,181 3,182 20,188 13,190 2,191 14,194 2,198 10,201 4,202 12,204 1,206 1,208 14,211 5,212 11,216 1,218 12,222 13,227 3,228 7,230 3,231 14,236 3,237 10,239 3821,240 29.374,241 29.374,242 29.374,243 29.374,244 29.374,245 27.41,246 42.132,247 16.495,248 29.954,249 23.974,250 23.974,251 23.974,252 23.974,253 23.974,254 20.49,255 59.815,256 7.59,257 24.906,258 4.807,259 2.636,260 1.25,261 0.735,262 0.735,263 0.735,264 4.508,268 1,269 1572,270 4.062,271 60.427,272 601.607,274 224.927,275 284.802,278 2.646,279 60.003,282 0.75,283 0.5,284 0.83,285 0.9,286 1,287 0.83,288 1,289 0.83,290 94,291 699,292 4.829,293 4.302,294 7.855,295 4.596,296 3.623,297 4.618,298 2.613,299 14.505,300 3.516,301 4.679,302 3.799,303 7.039,304 4.323,305 3.349,306 4.17,307 2.208,308 12.092,309 3.264,310 4.299,311 3.787,312 6.645,313 3.97,314 2.997,315 3.719,316 1.23,317 10.571,318 2.914,319 4.037,320 3.37,321 6.222,322 3.854,323 2.911,324 3.324,325 1.142,326 9.129,327 2.737,328 3.934,329 3.098,330 6.168,331 3.664,332 2.725,333 3.167,334 0.8,335 9.018,336 2.585,337 3.798,338 3.034,339 6.011,340 3.554,341 2.571,342 3.008,343 0.671,344 8.563,345 2.479,346 3.646,347 2.898,348 5.73,349 3.272,350 2.3,351 2.87,352 0.655,353 7.46,354 2.234,355 3.483,356 2.607,357 5.568,358 3.087,359 2.14,360 2.745,361 0.521,362 6.721,363 2.017,364 3.329,365 2.441,366 5.241,367 2.928,368 1.948,369 2.441,370 0.13,371 6.503,372 1.896,373 3.111,374 2.366,375 5.116,376 2.853,377 1.871,378 2.263,379 5.443,380 1.834,381 2.944,382 2.26,383 4.105}
{0 CHEMBL48361,1 0.939,2 42.767,3 -3.9,4 -3.85,5 -3.66,6 2.668,7 7.118,8 1.63,9 14.086,10 2.459,11 6.047,12 132.001,13 7.859,14 0.579,15 4.2,16 4.325,17 3.796,18 3.71,19 5.423,20 3.714,21 4.68,22 4.846,23 4.157,24 4.082,25 5.936,26 4.066,27 4.931,28 5.125,29 4.218,30 4.218,31 6.103,32 4.185,33 5.026,34 5.23,35 4.17,36 4.237,37 6.216,38 4.18,39 5.033,40 5.262,41 4.15,42 4.234,43 6.162,44 4.163,45 5.02,46 5.244,47 4.216,48 4.218,49 6.312,50 4.158,51 4.94,52 5.146,53 4.126,54 4.182,55 6.134,56 4.128,57 4.945,58 5.162,59 4.003,60 4.095,61 6.142,62 4.031,63 0.113,64 0.939,65 11.185,66 4.726,67 19.968,68 6.054,69 0.395,70 1.448,71 20.102,72 7.698,73 50.824,74 10.371,75 0.463,76 1.739,77 28.014,78 9.587,79 63.018,80 12.966,81 0.672,82 1.816,83 31.99,84 10.351,85 85.419,86 14.136,87 0.522,88 1.765,89 33.681,90 11.729,91 78.518,92 16.326,93 0.772,94 1.724,95 33.535,96 11.734,97 117.04,98 16.394,99 0.434,100 1.638,101 29.375,102 10.536,103 63.725,104 14.14,105 0.688,106 1.558,107 31.479,108 10.164,109 99.412,110 13.475,111 43,112 53,113 0.26,114 0.649,115 0.802,116 0.88,117 0.887,118 0.887,119 3.588,120 0.862,121 41.7,123 1,126 1,127 2,139 10,140 2,141 1,142 1,143 1,144 1,147 1,149 3,152 1,154 1,155 1,156 1,158 1,159 1,160 9,161 1,162 3,163 9,165 1,166 1,167 5,168 1,169 7,170 1,173 10,174 1,176 2,178 6,179 3,180 2,181 2,182 9,184 1,186 5,188 3,189 2,190 2,191 7,192 2,196 2,198 6,199 2,201 4,202 8,204 2,205 2,206 4,207 1,208 6,209 3,211 1,212 7,216 3,218 7,219 2,221 1,222 5,223 1,225 2,227 2,228 9,230 1,231 2,232 1,233 2,234 5,237 6,239 2344,240 23.344,241 23.344,242 23.344,243 23.344,244 23.344,245 20.293,246 25.583,247 13.723,248 23.76,249 18.712,250 18.712,251 18.712,252 18.712,253 18.712,254 14.051,255 34.176,256 6.507,257 19.388,258 4.277,259 1.843,260 0.879,261 0.392,262 0.346,263 0.346,264 4.28,268 1,269 1046,270 4.472,271 89.836,272 365.673,274 162.731,278 2.431,279 42.469,282 1,283 0.67,284 0.83,285 0.6,287 0.83,288 0.5,289 0.63,290 76.5,291 493,292 4.637,293 3.736,294 6.71,295 4.161,296 3.206,297 4.591,298 2.341,299 10.842,300 3.073,301 4.291,302 3.59,303 6.59,304 3.982,305 3.033,306 3.757,307 1.2,308 10.378,309 2.873,310 4.165,311 3.258,312 5.929,313 3.765,314 2.784,315 3.724,316 0.657,317 8.228,318 2.73,319 3.88,320 2.951,321 5.772,322 3.471,323 2.503,324 3.401,325 0.6,326 7.82,327 2.412,328 3.702,329 2.749,330 5.471,331 3.328,332 2.365,333 3.043,334 0.293,335 6.911,336 2.274,337 3.549,338 2.617,339 5.279,340 3.207,341 2.206,342 2.808,344 6.507,345 2.181,346 3.464,347 2.34,348 4.832,349 3.035,350 2.064,351 2.701,353 5.257,354 1.995,355 3.162,356 1.917,357 4.704,358 2.714,359 1.751,360 2.453,362 5.073,363 1.683,364 3.094,365 1.835,366 4.533,367 2.63,368 1.677,369 2.299,371 4.449,372 1.594,373 2.79,374 1.684,375 3.808,376 2.257,377 1.301,378 1.807,379 3.02,380 1.243,381 2.722,382 1.593,383 4.597}
{0 CHEMBL49,1 1.107,2 36.035,3 -3.44,4 -3.42,5 -3.27,6 2.209,7 4.879,8 1.486,9 13.429,10 2.021,11 4.086,12 108.89,13 6.535,14 0.194,15 4.158,16 4.299,17 3.623,18 3.633,19 5.08,20 3.596,21 4.798,22 5.015,23 3.99,24 4.087,25 5.658,26 4.011,27 5.134,28 5.387,29 4.02,30 4.281,31 5.942,32 4.157,33 5.22,34 5.503,35 3.948,36 4.238,37 6.124,38 4.089,39 5.127,40 5.413,41 3.757,42 4.071,43 6.052,44 3.929,45 4.873,46 5.139,47 3.503,48 3.907,49 5.719,50 3.743,51 4.804,52 5.111,53 3.431,54 3.795,55 5.526,56 3.622,57 4.677,58 4.972,59 3.459,60 3.757,61 5.403,62 3.615,63 0.027,64 0.902,65 14.233,66 5.226,67 5.241,68 7.976,69 0.382,70 1.488,71 28.139,72 9.026,73 22.45,74 14.113,75 0.392,76 1.816,77 39.55,78 12.549,79 36.749,80 19.581,81 0.525,82 1.77,83 43.552,84 13.174,85 71.051,86 20.827,87 0.699,88 1.511,89 40.64,90 11.252,91 76.249,92 17.48,93 0.38,94 1.25,95 30.77,96 9.529,97 50.632,98 14.692,99 0.426,100 1.157,101 28.75,102 8.319,103 36.598,104 13.645,105 0.278,106 1.072,107 25.044,108 7.765,109 19.415,110 12.298,111 5,112 43,113 0.245,114 0.466,115 0.646,116 0.769,117 0.78,118 0.78,119 3.374,120 1.038,121 35.6,123 8,125 1,127 6,139 1,142 2,145 1,149 2,160 8,162 5,163 8,169 10,172 1,173 5,179 4,181 1,182 11,188 2,190 3,191 9,198 3,202 1,208 3,211 2,212 5,218 4,221 1,222 3,228 2,231 2,237 1,239 1192,240 19.173,241 19.173,242 19.173,243 19.173,244 19.173,245 18.186,246 22.947,247 11.437,248 19.589,249 15.3,250 15.3,251 15.3,252 15.3,253 15.3,254 13.784,255 29.118,256 5.395,257 15.947,258 4.397,259 3.057,260 1.967,261 1.22,262 1.153,263 1.153,264 4.072,267 1,268 1,269 829,270 3.162,271 89.767,272 311.379,278 2.041,279 28.676,282 1,283 1,284 1,285 1,286 1,287 1,288 1,289 1,290 60.5,291 376,292 4.472,293 3.978,294 7.261,295 4.423,296 3.426,297 3.572,298 2.049,299 12.932,300 3.417,301 4.081,302 3.364,303 6.317,304 3.78,305 2.87,306 3.55,307 1.798,308 9.371,309 2.684,310 3.929,311 3.22,312 6.143,313 3.751,314 2.784,315 3.027,316 0.8,317 9.054,318 2.61,319 3.518,320 3.139,321 5.327,322 3.355,323 2.438,324 2.581,325 0.8,326 6.919,327 2.235,328 3.303,329 2.736,330 4.956,331 2.932,332 1.879,333 2.414,334 0.314,335 5.321,336 1.961,337 3.118,338 1.996,339 4.448,340 2.782,341 1.838,342 2.26,344 4.523,345 1.737,346 2.657,347 1.934,348 4.048,349 2.556,350 1.567,351 1.657,353 3.456,354 1.544,355 2.5,356 1.43,357 3.686,358 2.388,359 1.392,360 1.5,362 2.979,363 1.386,364 2.478,365 1.383,366 3.618,367 2.118,368 1.165,369 1.47,371 2.696,372 1.106,373 2.383,374 1.21,375 3.504,376 1.967,377 1,378 1.374,379 2.275,380 0.965,381 2,382 1.146,383 4.337}
{0 CHEMBL517,1 1.038,2 37.537,3 -3.7,4 -3.67,5 -3.49,6 2.473,7 6.117,8 1.35,9 7.4,10 3.418,11 11.681,12 102.418,13 6.288,14 0.462,15 4.024,16 4.169,17 3.427,18 3.554,19 5.052,20 3.49,21 4.571,22 4.784,23 3.771,24 3.938,25 5.516,26 3.848,27 4.881,28 5.115,29 3.94,30 4.167,31 5.782,32 4.065,33 5.074,34 5.307,35 4.054,36 4.322,37 6.059,38 4.194,39 5.279,40 5.551,41 4.036,42 4.389,43 6.229,44 4.229,45 5.277,46 5.591,47 3.977,48 4.322,49 6.098,50 4.158,51 5.034,52 5.275,53 3.914,54 4.235,55 6.054,56 4.098,57 5.093,58 5.362,59 3.49,60 4.164,61 6.067,62 3.956,63 0.061,64 0.759,65 12.755,66 5.118,67 12.465,68 7.46,69 0.19,70 1.201,71 22.232,72 8.218,73 33.478,74 12.32,75 0.269,76 1.563,77 30.577,78 10.529,79 31.725,80 15.956,81 0.322,82 1.84,83 36.805,84 13.677,85 55.982,86 20.147,87 0.485,88 2.102,89 45.301,90 15.748,91 80.066,92 23.609,93 0.392,94 1.993,95 44.739,96 15.302,97 70.614,98 23.356,99 0.294,100 1.733,101 35.516,102 12.464,103 60.49,104 18.674,105 0.469,106 1.694,107 37.955,108 12.484,109 90.848,110 18.827,111 49,112 36,113 0.227,114 0.532,115 0.671,116 0.733,117 0.752,118 0.752,119 3.268,120 1.029,121 38.9,122 4,123 1,125 1,127 1,128 2,139 8,140 1,142 1,143 1,149 1,154 1,155 1,156 1,160 10,163 9,164 1,165 1,167 1,169 13,170 1,173 6,178 2,179 10,180 2,181 1,182 6,183 1,184 1,186 3,188 16,189 3,190 2,191 8,193 1,194 1,196 3,198 11,200 3,202 6,206 2,208 9,210 2,212 10,216 4,218 15,220 4,228 13,237 8,239 1019,240 16.335,241 16.335,242 16.335,243 16.335,244 16.335,245 14.741,246 20.548,247 9.665,248 16.515,249 12.739,250 12.739,251 12.739,252 12.739,253 12.739,254 10.52,255 30.216,256 4.404,257 13.016,258 4.405,259 2.585,260 1.76,261 1.389,262 1.278,263 1.278,264 3.923,266 1,267 1,268 1,269 371,270 4.583,272 189.616,278 1.056,279 20.588,281 1,282 1,283 1,284 1,285 1,286 1,287 1,288 1,289 1,290 52.5,291 185,292 4.82,293 4.29,294 8.203,295 4.69,296 3.691,297 4.154,298 2.132,299 15.962,300 3.686,301 3.871,302 3.159,303 6.272,304 3.801,305 2.868,306 3.298,307 0.8,308 9.104,309 2.674,310 3.736,311 3.025,312 5.58,313 3.261,314 2.278,315 2.905,316 0.784,317 6.623,318 2.241,319 3.515,320 2.361,321 5.264,322 3.063,323 2.064,324 2.847,326 5.466,327 2.051,328 2.974,329 1.886,330 4.414,331 2.711,332 1.732,333 2.082,335 4,336 1.694,337 2.781,338 1.825,339 4.273,340 2.537,341 1.516,342 1.908,344 3.417,345 1.535,346 2.732,347 1.38,348 3.741,349 2.311,350 1.317,351 1.732,353 2.901,354 1.308,355 2.5,356 1.314,357 3.669,358 2.212,359 1.228,360 1.5,362 2.829,363 1.207,364 2.5,365 1,366 3.259,367 2,368 1,369 1.5,371 2.136,372 1,373 2.416,374 1,375 3.247,376 1.958,377 1,378 1.381,379 2.136,380 0.956,381 1.886,382 0.94,383 4}
{0 CHEMBL55,1 1.003,2 82.583,3 -4.3,4 -4.23,5 -4,6 3.068,7 9.411,8 1.518,9 14.2,10 2.595,11 6.735,12 98.703,13 6.948,14 0.462,15 3.96,16 4.096,17 3.437,18 3.453,19 5.12,20 3.428,21 4.434,22 4.602,23 3.715,24 3.788,25 5.567,26 3.731,27 4.701,28 4.924,29 3.725,30 3.88,31 5.751,32 3.796,33 4.703,34 4.945,35 3.542,36 3.813,37 5.715,38 3.69,39 4.668,40 4.95,41 3.338,42 3.721,43 5.521,44 3.557,45 4.523,46 4.797,47 3.291,48 3.587,49 5.432,50 3.423,51 4.329,52 4.566,53 3.184,54 3.511,55 5.163,56 3.374,57 4.365,58 4.622,59 3.182,60 3.497,61 5.294,62 3.354,63 0.061,64 0.694,65 10.954,66 4.297,67 15.354,68 5.914,69 0.159,70 1.006,71 18.439,72 7.342,73 31.233,74 9.873,75 0.277,76 1.188,77 25.453,78 8.49,79 45.832,80 12.142,81 0.295,82 1.16,83 25.761,84 8.293,85 50.703,86 12.203,87 0.257,88 1.062,89 25.202,90 8.396,91 44.334,92 12.55,93 0.501,94 0.875,95 22.06,96 7.802,97 48.796,98 11.305,99 0.168,100 0.795,101 17.407,102 6.464,103 22.142,104 9.147,105 0.132,106 0.84,107 18.016,108 6.147,109 32.806,110 9.232,111 21,112 33,113 0.259,114 0.575,115 0.647,116 0.694,117 0.694,118 0.694,119 3.264,120 0.947,121 38.8,123 3,127 2,139 8,140 2,141 2,149 2,154 2,155 2,156 2,160 10,163 6,166 2,167 4,168 2,169 9,170 2,173 6,178 8,179 4,180 4,182 4,186 8,188 4,189 4,198 8,201 1,203 2,204 4,208 10,218 6,222 4,227 4,228 2,229 2,231 4,236 4,238 2,239 990,240 16.673,241 16.673,242 16.673,243 16.673,244 16.673,245 14.937,246 17.808,247 10.248,248 17.047,249 12.818,250 12.818,251 12.818,252 12.818,253 12.818,254 10.198,255 19.584,256 4.879,257 13.415,258 4.097,259 2.244,260 1.827,261 1.551,262 1.551,263 1.551,264 3.932,266 1,267 1,268 1,269 730,270 3.873,272 202.461,278 2.208,279 23.628,281 1,282 0.75,283 0.67,284 0.67,285 0.9,286 1,287 0.83,288 1,289 0.83,290 54,291 355,292 4.165,293 2.991,294 5.929,295 3.761,296 2.785,297 3.756,298 0.86,299 8.227,300 2.719,301 4.165,302 2.989,303 5.929,304 3.76,305 2.784,306 3.756,307 0.86,308 8.227,309 2.719,310 3.7,311 2.777,312 5.299,313 3.31,314 2.377,315 3.038,316 0.6,317 6.79,318 2.209,319 3.698,320 2.771,321 5.298,322 3.301,323 2.369,324 3.037,325 0.6,326 6.788,327 2.201,328 2.877,329 1.943,330 3.883,331 2.776,332 1.794,333 1.891,335 3.659,336 1.758,337 2.806,338 1.794,339 3.811,340 2.341,341 1.414,342 1.817,344 3.107,345 1.301,346 2.721,347 1.59,348 3.735,349 2.213,350 1.274,351 1.713,353 2.947,354 1.191,355 2.5,356 1.421,357 3.414,358 2.084,359 1.132,360 1.5,362 2.506,363 1.072,364 2.5,365 1.009,366 3.414,367 2,368 1,369 1.5,371 2.275,372 1,373 2.318,374 1,375 3.386,376 2,377 1,378 1.295,379 2.275,380 1,381 1.75,382 1,383 4.983}
{0 CHEMBL58,1 0.907,2 12.634,3 -0.88,4 -0.98,5 -1.09,6 -0.353,7 0.125,8 1.637,9 12.25,10 0.018,12 122.96,13 7.409,14 0.353,15 4.196,16 4.315,17 3.71,18 3.637,19 5.381,20 3.642,21 4.709,22 4.88,23 4.038,24 4.029,25 5.843,26 4.006,27 5.012,28 5.23,29 4.231,30 4.197,31 6.172,32 4.168,33 5.042,34 5.232,35 4.317,36 4.221,37 6.388,38 4.205,39 5.093,40 5.287,41 4.263,42 4.214,43 6.51,44 4.176,45 5.057,46 5.265,47 4.117,48 4.164,49 6.248,50 4.109,51 5.009,52 5.211,53 4.065,54 4.138,55 6.191,56 4.076,57 5.016,58 5.228,59 3.968,60 4.123,61 6.138,62 4.033,63 0.214,64 0.861,65 13.042,66 5.159,67 32.233,68 6.765,69 0.39,70 1.336,71 23.319,72 8.234,73 50.349,74 11.486,75 0.744,76 1.616,77 34.426,78 10.894,79 85.741,80 15.572,81 0.798,82 1.639,83 34.685,84 11.366,85 120.565,86 15.972,87 1.133,88 1.651,89 37.583,90 11.853,91 194.611,92 16.638,93 0.954,94 1.609,95 36.558,96 10.854,97 132.594,98 15.65,99 0.859,100 1.57,101 34.183,102 10.409,103 110.855,104 15.016,105 0.796,106 1.523,107 34.736,108 11.371,109 110.462,110 15.98,111 61,112 46,113 0.267,114 0.59,115 0.694,116 0.757,117 0.757,118 0.757,119 3.503,120 0.92,121 36.7,127 8,139 4,140 4,141 4,148 2,160 4,163 4,167 8,169 6,173 4,177 4,178 8,179 6,182 4,184 4,186 4,188 4,190 1,191 4,194 4,195 2,196 8,198 4,205 4,206 8,208 2,214 2,215 2,216 6,218 2,225 2,226 2,227 6,235 2,236 6,239 2024,240 21.778,241 21.778,242 21.778,243 21.778,244 21.778,245 20.111,246 29.887,247 13.442,248 22.155,249 16.7,250 16.7,251 16.7,252 16.7,253 16.7,254 13.96,255 41.481,256 6.303,257 17.299,258 4.27,259 2.292,260 1.65,261 1.267,262 1.267,263 1.267,264 4.185,267 1,268 1,269 806,270 4.123,272 209.62,275 230.589,278 1.906,279 58.6,282 0.75,283 0.5,284 0.67,285 0.9,286 1,287 0.5,289 0.62,290 72,291 392,292 4.798,293 3.851,294 7.269,295 4.464,296 3.458,297 4.517,298 0.4,299 12.905,300 3.477,301 4.315,302 3.407,303 6.63,304 3.905,305 2.926,306 4.01,307 0.4,308 10.513,309 2.864,310 3.922,311 3.037,312 6.215,313 3.603,314 2.596,315 3.288,316 0.4,317 8.918,318 2.614,319 3.532,320 2.669,321 5.583,322 3.181,323 2.225,324 2.845,325 0.4,326 6.997,327 2.121,328 3.445,329 2.49,330 5.097,331 3.06,332 2.076,333 2.744,335 5.802,336 2.034,337 3.092,338 2.379,339 4.857,340 2.771,341 1.82,342 2.191,344 4.857,345 1.722,346 2.937,347 2.119,348 4.602,349 2.741,350 1.802,351 2.102,353 4.398,354 1.686,355 2.81,356 2.078,357 3.809,358 2.639,359 1.668,360 1.818,362 3.535,363 1.6,364 2.789,365 1.72,366 3.806,367 2.505,368 1.524,369 1.792,371 3.511,372 1.492,373 2.359,374 1.544,375 3.661,376 2.237,377 1.288,378 1.351,379 2.488,380 1.216,381 2.271,382 1.543,383 6.179}
{0 CHEMBL590799,1 0.945,2 43.148,3 -3.49,4 -3.46,5 -3.31,6 2.255,7 5.086,8 1.669,9 14.621,10 2.037,11 4.151,12 107.009,13 7.813,14 0.4,15 4.021,16 4.135,17 3.594,18 3.477,19 5.277,20 3.492,21 4.496,22 4.654,23 3.922,24 3.801,25 5.816,26 3.798,27 4.702,28 4.862,29 3.941,30 3.922,31 6.011,32 3.9,33 4.8,34 5.004,35 3.858,36 3.862,37 6.061,38 3.824,39 4.697,40 4.906,41 3.806,42 3.738,43 6.052,44 3.724,45 4.482,46 4.65,47 3.671,48 3.7,49 5.778,50 3.664,51 4.512,52 4.706,53 3.592,54 3.691,55 5.735,56 3.615,57 4.473,58 4.704,59 3.585,60 3.574,61 5.784,62 3.517,63 0.138,64 0.726,65 9.616,66 4.224,67 18.517,68 5.268,69 0.566,70 1.049,71 18.093,72 6.818,73 50.271,74 8.732,75 0.636,76 1.201,77 22.758,78 8.034,79 67.827,80 10.098,81 0.676,82 1.17,83 28.171,84 9.149,85 92.555,86 11.951,87 0.839,88 1.04,89 26.476,90 7.662,91 114.917,92 10.074,93 0.532,94 0.945,95 18.786,96 6.644,97 66.161,98 8.355,99 0.574,100 0.943,101 20.155,102 7.412,103 71.446,104 9.839,105 0.53,106 0.881,107 20.517,108 6.661,109 85.692,110 9.448,111 62,112 40,113 0.28,114 0.647,115 0.77,116 0.823,117 0.823,118 0.823,119 3.407,120 0.862,121 39.2,123 1,126 2,127 1,139 8,140 2,141 2,149 3,150 1,154 1,155 1,156 1,160 9,162 3,163 6,166 3,167 2,168 2,169 10,172 2,173 8,178 2,179 6,182 11,186 5,188 2,189 2,190 2,191 9,196 4,198 6,200 2,202 3,204 2,206 2,208 9,210 1,211 2,212 5,218 7,222 4,224 2,225 4,227 2,228 4,230 2,231 2,236 2,237 2,239 1523,240 18.723,241 18.723,242 18.723,243 18.723,244 18.723,245 16.692,246 23.412,247 11.136,248 19.141,249 14.768,250 14.768,251 14.768,252 14.768,253 14.768,254 11.555,255 27.368,256 5.313,257 15.361,258 4.003,259 1.818,260 1.088,261 0.775,262 0.775,263 0.775,264 4.069,267 1,268 1,269 856,270 4.69,272 233.926,278 2.53,279 42.227,282 1,283 0.67,284 0.83,285 0.8,287 1,288 1,289 0.76,290 65,291 424,292 4.221,293 3.777,294 6.061,295 3.848,296 2.868,297 3.794,298 2.512,299 8.737,300 2.806,301 4.049,302 3.683,303 5.743,304 3.681,305 2.7,306 3.636,307 2.019,308 7.601,309 2.65,310 3.874,311 3.634,312 5.55,313 3.603,314 2.632,315 3.143,316 1.674,317 7.41,318 2.543,319 3.81,320 2.903,321 5.416,322 3.459,323 2.504,324 3.052,325 1.119,326 7.177,327 2.38,328 3.636,329 2.776,330 5.227,331 3.268,332 2.301,333 2.885,334 0.694,335 6.608,336 2.209,337 3.385,338 2.431,339 4.762,340 2.928,341 1.977,342 2.575,343 0.412,344 5.326,345 1.866,346 3.277,347 2.347,348 4.44,349 2.821,350 1.872,351 2.481,352 0.135,353 4.596,354 1.761,355 2.76,356 2.011,357 4.02,358 2.25,359 1.265,360 1.767,361 0.059,362 3.321,363 1.229,364 2.5,365 1.838,366 3.637,367 2.17,368 1.205,369 1.5,371 2.741,372 1.146,373 2.5,374 1.708,375 3.414,376 2,377 1,378 1.5,379 2.275,380 1,381 2.384,382 1,383 4.896}
{0 CHEMBL603,1 1.105,2 47.088,3 -4.12,4 -4.06,5 -3.85,6 2.888,7 8.342,8 1.611,9 16.122,10 6.299,11 39.677,12 156.298,13 7.78,14 0.489,15 4.4,16 4.499,17 4.106,18 3.969,19 5.477,20 3.935,21 4.962,22 5.111,23 4.432,24 4.373,25 6.199,26 4.322,27 5.196,28 5.369,29 4.514,30 4.517,31 6.285,32 4.438,33 5.291,34 5.48,35 4.514,36 4.498,37 6.568,38 4.427,39 5.267,40 5.457,41 4.424,42 4.439,43 6.502,44 4.375,45 5.217,46 5.425,47 4.39,48 4.413,49 6.356,50 4.352,51 5.158,52 5.334,53 4.393,54 4.429,55 6.362,56 4.365,57 5.206,58 5.405,59 4.29,60 4.454,61 6.245,62 4.347,63 0.116,64 1.056,65 17.408,66 7.404,67 20.818,68 8.776,69 0.695,70 1.705,71 30.93,72 12.573,73 81.295,74 15.535,75 0.459,76 2.085,77 41.696,78 16.459,79 69.389,80 19.954,81 0.817,82 2.225,83 50.057,84 17.319,85 139.748,86 20.863,87 0.925,88 2.127,89 47.386,90 16.042,91 133.944,92 19.349,93 0.739,94 2.022,95 44.458,96 15.367,97 103.129,98 19.379,99 0.831,100 1.945,101 38.154,102 14.474,103 103.668,104 18.024,105 0.552,106 2.048,107 44.812,108 16.924,109 71.797,110 21.126,111 51,112 65,113 0.246,114 0.581,115 0.777,116 0.862,117 0.871,118 0.871,119 3.741,120 0.999,121 41.9,122 1,123 5,126 2,128 1,139 10,140 5,141 3,146 1,147 1,149 1,150 1,160 17,162 2,163 8,165 5,167 3,169 18,173 14,178 6,179 14,181 2,182 18,186 7,188 8,190 1,191 17,194 2,196 5,198 8,201 1,202 11,206 2,208 16,211 4,212 8,216 2,218 21,222 8,225 1,227 3,228 16,230 1,231 10,234 1,236 2,237 11,239 3666,240 27.289,241 27.289,242 27.289,243 27.289,244 27.289,245 24.077,246 30.036,247 15.804,248 27.863,249 22.152,250 22.152,251 22.152,252 22.152,253 22.152,254 17.078,255 35.993,256 7.43,257 22.986,258 4.599,259 2.412,260 1.128,261 0.571,262 0.517,263 0.517,264 4.438,268 1,269 1430,270 4.743,271 239.142,272 432.001,274 194.958,278 2.625,279 54.864,282 0.75,283 0.67,284 0.67,285 0.7,286 0.5,287 0.83,288 1,289 0.73,290 89.5,291 661,292 4.889,293 4.711,294 7.401,295 4.362,296 3.438,297 4.743,298 2.186,299 12.881,300 3.16,301 4.651,302 3.678,303 6.739,304 4.184,305 3.208,306 4.619,307 0.98,308 11.008,309 3.131,310 4.315,311 3.54,312 6.248,313 3.92,314 2.938,315 3.967,316 0.86,317 9.397,318 2.88,319 3.917,320 3.322,321 5.925,322 3.615,323 2.675,324 3.409,325 0.68,326 8.216,327 2.548,328 3.885,329 3.069,330 5.578,331 3.556,332 2.564,333 3.265,334 0.366,335 7.654,336 2.488,337 3.778,338 2.694,339 5.54,340 3.382,341 2.417,342 3.186,344 6.984,345 2.332,346 3.612,347 2.499,348 5.447,349 3.314,350 2.316,351 2.806,353 6.972,354 2.301,355 3.44,356 2.453,357 5.324,358 3.028,359 2.065,360 2.785,362 6.559,363 1.986,364 3.271,365 2.355,366 4.791,367 2.937,368 1.957,369 2.338,371 5.256,372 1.892,373 2.942,374 1.944,375 4.567,376 2.532,377 1.577,378 2.092,379 4.53,380 1.498,381 2.879,382 1.846,383 5.119}
{0 CHEMBL691,1 0.932,2 15.207,3 -5.23,4 -5.12,5 -4.79,6 4.004,7 16.033,8 1.209,9 8.227,10 4.861,11 23.63,12 87.087,13 6.444,14 0.24,15 3.91,16 4.024,17 3.358,18 3.515,19 4.885,20 3.453,21 4.533,22 4.696,23 3.84,24 4.038,25 5.397,26 3.952,27 4.98,28 5.181,29 4.032,30 4.334,31 5.874,32 4.212,33 5.197,34 5.438,35 3.884,36 4.405,37 6.013,38 4.22,39 5.2,40 5.506,41 3.608,42 4.246,43 5.898,44 4.01,45 4.904,46 5.219,47 3.331,48 3.897,49 5.649,50 3.675,51 4.464,52 4.75,53 3.094,54 3.52,55 5.375,56 3.343,57 4.074,58 4.332,59 2.783,60 3.146,61 5.124,62 2.991,63 0.061,64 0.588,65 11.01,66 5.092,67 13.69,68 6.75,69 0.083,70 1.086,71 20.639,72 9.475,73 19.205,74 12.837,75 0.196,76 1.633,77 32.842,78 14.226,79 45.773,80 19.408,81 0.307,82 1.966,83 41.135,84 17.207,85 57.036,86 23.813,87 0.286,88 1.908,89 41.198,90 16.874,91 56.695,92 24.032,93 0.258,94 1.381,95 30.883,96 12.157,97 46.691,98 17.251,99 0.18,100 0.889,101 19.947,102 7.747,103 36.279,104 10.787,105 0.13,106 0.597,107 13.56,108 5.148,109 29.886,110 7.035,111 18,112 40,113 0.21,114 0.574,115 0.776,116 0.881,117 0.897,118 0.897,119 3.149,120 1.02,121 43.5,122 1,123 6,124 3,125 1,130 1,137 1,138 1,139 3,140 2,141 1,160 18,167 5,169 28,178 7,179 35,186 4,188 28,196 4,198 18,206 4,208 12,216 4,218 8,227 4,228 4,236 2,237 2,239 496,240 14.664,241 14.664,242 14.664,243 14.664,244 14.664,245 13.821,246 13.107,247 7.915,248 14.738,249 12.167,250 12.167,251 12.167,252 12.167,253 12.167,254 10.789,255 10.705,256 3.568,257 12.328,258 4.315,259 2.221,260 1.059,261 0.451,262 0.364,263 0.364,264 3.841,267 1,268 1,269 399,270 3.162,271 30.537,272 100.098,274 50.017,275 110.793,278 1.339,279 21.759,281 1,282 1,283 0.83,284 1,285 1,286 0.5,287 1,288 1,289 0.9,290 46,291 181,292 4.922,293 4.217,294 8.547,295 4.88,296 3.895,297 3.997,298 1.128,299 16.794,300 3.835,301 4.384,302 3.385,303 6.856,304 4.148,305 3.152,306 3.911,308 11.26,309 3.137,310 3.858,311 2.905,312 6.4,313 3.622,314 2.639,315 3.011,317 9.344,318 2.589,319 3.553,320 2.553,321 5.755,322 3.22,323 2.251,324 2.679,326 7.433,327 2.176,328 3.235,329 2.182,330 5.212,331 2.975,332 1.989,333 2.222,335 6.055,336 1.96,337 3.025,338 2.055,339 4.846,340 2.845,341 1.856,342 2.099,344 5.234,345 1.83,346 2.819,347 1.488,348 4.465,349 2.434,350 1.438,351 1.627,353 3.927,354 1.431,355 2.594,356 1.089,357 3.939,358 2.065,359 1.066,360 1.199,362 2.679,363 1.065,364 2.198,365 0.836,366 3.572,367 1.679,368 0.68,369 0.886,371 1.603,372 0.68,373 1.737,374 0.688,375 3.55,376 1.435,377 0.442,378 0.649,379 0.706,380 0.438,381 1.178,382 0.267,383 4.695}
{0 CHEMBL790,1 0.704,2 14.35,3 -5.51,4 -5.39,5 -5.03,6 4.284,7 18.353,8 1.617,9 19.412,10 6.096,11 37.161,12 140.054,13 7.899,14 0.343,15 4.232,16 4.391,17 3.812,18 3.701,19 5.394,20 3.678,21 4.699,22 4.891,23 4.142,24 4.061,25 5.874,26 3.984,27 5.015,28 5.278,29 4.116,30 4.163,31 6.043,32 4.053,33 5.008,34 5.291,35 4.016,36 4.08,37 6.109,38 3.955,39 4.956,40 5.245,41 3.938,42 3.993,43 6.022,44 3.896,45 4.94,46 5.228,47 3.897,48 3.999,49 5.962,50 3.882,51 4.894,52 5.179,53 3.97,54 3.956,55 5.998,56 3.847,57 4.848,58 5.128,59 3.746,60 3.943,61 5.819,62 3.798,63 0.125,64 0.972,65 13.195,66 4.552,67 19.769,68 6.86,69 0.382,70 1.371,71 23.223,72 8.873,73 38.623,74 12.448,75 0.542,76 1.544,77 40.792,78 9.883,79 69.519,80 15.537,81 0.617,82 1.491,83 40.745,84 10.613,85 91.657,86 16.402,87 0.603,88 1.45,89 35.558,90 7.795,91 85.306,92 13.592,93 0.497,94 1.392,95 36.683,96 8.782,97 75.96,98 14.397,99 0.622,100 1.316,101 35.282,102 7.998,103 88.161,104 13.448,105 0.471,106 1.239,107 35.332,108 8.799,109 70.883,110 13.758,111 37,112 44,113 0.26,114 0.571,115 0.662,116 0.722,117 0.732,118 0.732,119 3.559,120 0.984,121 34.4,123 4,127 2,139 8,141 4,150 4,160 7,166 12,167 6,169 10,178 6,179 9,185 8,186 14,196 16,206 16,215 1,216 20,227 4,228 4,235 4,236 8,237 8,239 2488,240 22.413,241 22.413,242 22.413,243 22.413,244 22.413,245 20.242,246 29.622,247 13.947,248 23.221,249 17.315,250 17.315,251 17.315,252 17.315,253 17.315,254 14,255 36.522,256 6.782,257 18.742,258 4.383,259 2.446,260 1.875,261 1.5,262 1.438,263 1.438,264 4.228,265 2,269 1356,270 5.099,272 306.104,278 2.976,279 33.409,282 0.25,283 0.33,284 0.5,285 0.8,286 1,287 0.33,289 0.46,290 73.667,291 660,292 4.051,293 3.109,294 5.55,295 3.637,296 2.7,297 3.63,298 1.252,299 7.571,300 2.53,301 4.051,302 3.109,303 5.55,304 3.637,305 2.7,306 3.63,307 1.252,308 7.571,309 2.53,310 3.798,311 2.931,312 5.215,313 3.379,314 2.469,315 3.045,316 1.028,317 6.588,318 2.237,319 3.798,320 2.931,321 5.215,322 3.376,323 2.467,324 3.044,325 1.028,326 6.588,327 2.232,328 3.478,329 2.659,330 4.911,331 3.049,332 2.154,333 2.717,334 0.197,335 5.756,336 1.911,337 3.476,338 2.657,339 4.911,340 3.035,341 2.147,342 2.716,343 0.197,344 5.756,345 1.862,346 3.198,347 2.209,348 4.489,349 2.835,350 1.874,351 2.34,352 0.097,353 4.646,354 1.763,355 3.196,356 2.206,357 4.487,358 2.703,359 1.789,360 2.337,361 0.097,362 4.636,363 1.594,364 2.836,365 1.868,366 3.838,367 2.628,368 1.697,369 1.832,371 3.635,372 1.541,373 2.5,374 1.559,375 3.46,376 2.308,377 1.345,378 1.5,379 2.793,380 1.29,381 2.5,382 1.094,383 6.301}
{0 CHEMBL84,1 1.012,2 14.463,3 -2.8,4 -2.81,5 -2.73,6 1.571,7 2.467,8 1.598,9 10.129,10 1.552,11 2.41,12 114.729,13 7.805,14 0.314,15 4.119,16 4.217,17 3.721,18 3.639,19 5.266,20 3.644,21 4.685,22 4.842,23 4.175,24 4.087,25 5.821,26 4.088,27 4.938,28 5.071,29 4.373,30 4.305,31 6.22,32 4.292,33 5.156,34 5.345,35 4.327,36 4.324,37 6.37,38 4.292,39 5.035,40 5.215,41 4.243,42 4.254,43 6.275,44 4.211,45 5.022,46 5.215,47 4.133,48 4.194,49 6.233,50 4.133,51 4.945,52 5.191,53 3.902,54 4.038,55 6.02,56 3.952,57 4.691,58 4.901,59 3.746,60 3.87,61 5.78,62 3.792,63 0.116,64 0.784,65 10.386,66 5.008,67 18.317,68 5.983,69 0.454,70 1.324,71 21.298,72 8.211,73 39.153,74 10.463,75 0.503,76 1.646,77 26.393,78 11.478,79 73.907,80 14.09,81 0.988,82 1.861,83 38.741,84 13.149,85 124.71,86 16.585,87 0.809,88 1.703,89 32.887,90 12.074,91 106.459,92 15.396,93 0.759,94 1.671,95 32.996,96 11.735,97 108.876,98 15.315,99 0.771,100 1.528,101 33.114,102 10.433,103 84.329,104 14.55,105 0.367,106 1.172,107 23.927,108 9.093,109 51.955,110 12.004,111 55,112 55,113 0.263,114 0.66,115 0.828,116 0.855,117 0.855,118 0.855,119 3.473,120 0.875,121 42.6,122 1,123 1,126 2,127 3,130 1,133 1,134 2,135 1,139 3,140 3,141 1,143 2,149 2,160 7,162 2,163 9,167 4,169 6,172 1,173 12,176 2,178 5,179 8,181 2,182 11,184 1,186 1,188 7,190 2,191 8,194 3,196 1,198 5,201 2,202 6,204 1,206 1,208 6,211 3,212 5,214 1,216 1,218 6,222 4,227 3,228 4,230 1,231 6,234 1,236 4,237 4,239 1281,240 20.504,241 20.504,242 20.504,243 20.504,244 20.504,245 18.618,246 27.576,247 11.22,248 20.893,249 17.115,250 17.115,251 17.115,252 17.115,253 17.115,254 13.902,255 39.757,256 5.18,257 17.747,258 4.156,259 1.745,260 0.723,261 0.56,262 0.56,263 0.56,264 4.175,267 1,268 1,269 685,270 3.742,271 33.871,272 199.376,274 126.603,275 168.934,278 1.69,279 48.518,282 1,283 1,284 1,285 0.8,286 0.5,287 1,288 1,289 0.9,290 68.5,291 314,292 4.819,293 4.302,294 7.854,295 4.594,296 3.622,297 4.585,298 2.613,299 14.504,300 3.514,301 4.645,302 3.79,303 6.933,304 4.264,305 3.294,306 4.185,307 1.23,308 11.68,309 3.197,310 4.368,311 3.332,312 6.679,313 4.046,314 3.07,315 3.787,316 1.142,317 10.754,318 2.989,319 4,320 3.106,321 6.311,322 3.66,323 2.669,324 3.312,325 0.916,326 9.301,327 2.641,328 3.645,329 3.034,330 5.717,331 3.25,332 2.294,333 3.027,334 0.671,335 7.387,336 2.189,337 3.404,338 2.567,339 5.545,340 3.003,341 2.069,342 2.704,343 0.521,344 6.598,345 1.962,346 3.315,347 2.447,348 5.29,349 2.965,350 1.99,351 2.441,352 0.172,353 6.201,354 1.906,355 3.181,356 2.37,357 4.931,358 2.872,359 1.901,360 2.331,362 5.177,363 1.83,364 3.047,365 2.142,366 4.722,367 2.719,368 1.784,369 2.103,371 5.021,372 1.656,373 2.924,374 1.849,375 4.569,376 2.555,377 1.583,378 1.925,379 4.423,380 1.523,381 2.546,382 1.683,383 5.066}
{0 CHEMBL87563,1 1.15,2 82.631,3 -3.66,4 -3.63,5 -3.46,6 2.435,7 5.928,8 1.593,9 13,10 2.125,11 4.517,12 85.903,13 6.987,14 0.261,15 3.889,16 4.018,17 3.355,18 3.311,19 5.053,20 3.3,21 4.4,22 4.585,23 3.626,24 3.614,25 5.617,26 3.563,27 4.621,28 4.856,29 3.593,30 3.676,31 5.69,32 3.615,33 4.569,34 4.784,35 3.541,36 3.62,37 5.742,38 3.564,39 4.541,40 4.765,41 3.421,42 3.588,43 5.671,44 3.507,45 4.485,46 4.729,47 3.313,48 3.547,49 5.549,50 3.422,51 4.422,52 4.693,53 3.198,54 3.441,55 5.415,56 3.305,57 4.271,58 4.525,59 3.202,60 3.28,61 5.483,62 3.185,63 0.079,64 0.619,65 10.253,66 4.008,67 14.987,68 5.514,69 0.432,70 0.87,71 18.555,72 6.556,73 50.754,74 9.106,75 0.463,76 0.948,77 24.364,78 6.934,79 59.916,80 10.292,81 0.461,82 0.884,83 23.109,84 6.687,85 68.36,86 9.618,87 0.473,88 0.86,89 22.541,90 6.538,91 75.177,92 9.507,93 0.524,94 0.834,95 21.159,96 6.49,97 63.13,98 9.769,99 0.38,100 0.754,101 19.954,102 6.102,103 51.438,104 9.346,105 0.425,106 0.642,107 17.217,108 4.989,109 67.762,110 7.671,111 44,112 28,113 0.279,114 0.621,115 0.785,116 0.836,117 0.836,118 0.836,119 3.185,120 0.986,121 34.8,122 1,123 4,127 2,139 4,140 1,141 1,149 2,150 1,154 2,155 2,156 2,160 7,162 2,163 8,164 2,165 2,166 1,168 2,169 6,171 1,173 9,179 3,182 11,186 2,188 3,189 2,191 5,196 2,198 6,200 2,201 2,202 1,206 2,208 7,210 2,211 2,216 2,218 5,220 2,221 2,222 3,228 3,231 4,233 4,234 4,237 1,239 855,240 15.181,241 15.181,242 15.181,243 15.181,244 15.181,245 13.822,246 15.956,247 9.601,248 15.619,249 11.326,250 11.326,251 11.326,252 11.326,253 11.326,254 9.272,255 14.095,256 4.532,257 11.89,258 3.93,259 1.986,260 1.049,261 0.756,262 0.756,263 0.756,264 3.83,266 1,267 1,268 1,269 584,270 4.359,272 92.345,278 2.261,279 31.092,280 1,281 1,282 1,283 0.83,284 0.83,285 1,286 1,287 0.83,288 0.5,289 0.86,290 51.5,291 299,292 4.194,293 3.708,294 6.029,295 3.815,296 2.83,297 3.773,298 2.443,299 8.593,300 2.782,301 3.834,302 3.655,303 5.463,304 3.492,305 2.539,306 3.142,307 1.674,308 7.306,309 2.398,310 3.659,311 2.815,312 4.813,313 3.15,314 2.236,315 2.902,316 1.2,317 5.485,318 2.085,319 3.468,320 2.68,321 4.659,322 3.091,323 2.1,324 2.675,325 0.286,326 5.183,327 2.02,328 2.874,329 1.982,330 4.18,331 2.642,332 1.661,333 1.931,334 0.129,335 3.805,336 1.624,337 2.697,338 1.791,339 3.708,340 2.454,341 1.517,342 1.69,344 3.355,345 1.401,346 2.5,347 1.784,348 3.414,349 2,350 1.016,351 1.5,353 2.275,354 1,355 2.083,356 1.311,357 3.161,358 1.985,359 1,360 1.044,362 2.08,363 0.978,364 2.057,365 1,366 2.925,367 1.827,368 0.845,369 0.971,371 1.401,372 0.814,373 1.355,374 0.839,375 2.646,376 1.228,377 0.275,378 0.287,379 0.592,380 0.26,381 1.275,382 0.612,383 4.967}
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{0 CHEMBL902,1 1.164,2 37.231,3 -1.31,4 -1.4,5 -1.46,6 0.083,7 0.007,8 2.015,9 10.45,10 -0.355,11 0.126,12 83.561,13 9.643,14 0.25,15 3.671,16 3.796,17 3.682,18 3.207,19 4.871,20 3.125,21 4.128,22 4.269,23 3.869,24 3.517,25 5.753,26 3.393,27 4.279,28 4.487,29 3.689,30 3.505,31 5.512,32 3.365,33 4.264,34 4.49,35 3.865,36 3.546,37 5.623,38 3.35,39 4.197,40 4.411,41 3.536,42 3.404,43 5.389,44 3.228,45 4.113,46 4.341,47 3.461,48 3.299,49 5.26,50 3.116,51 3.918,52 4.158,53 3.311,54 3.138,55 5.044,56 2.951,57 3.848,58 4.067,59 3.267,60 2.981,61 5.087,62 2.865,63 0.193,64 0.614,65 8.618,66 3.137,67 39.213,68 3.227,69 0.495,70 0.832,71 20.781,72 6.465,73 80.772,74 6.553,75 0.556,76 0.829,77 19.661,78 5.418,79 90.728,80 5.883,81 0.467,82 0.837,83 29.408,84 7.63,85 91.409,86 8.155,87 0.498,88 0.722,89 26.495,90 6.543,91 82.303,92 6.417,93 0.429,94 0.639,95 20.005,96 5.607,97 67.753,98 6.171,99 0.31,100 0.56,101 20.545,102 5.068,103 47.329,104 5.595,105 0.36,106 0.495,107 15.847,108 3.536,109 56.328,110 4.017,111 50,112 27,113 0.375,114 0.757,115 0.88,116 0.89,117 0.89,118 0.89,119 3.054,120 1.328,121 22.9,123 1,127 2,143 1,146 1,149 1,150 1,153 1,154 2,155 2,156 2,162 1,163 1,164 2,165 5,166 5,167 3,168 3,169 1,173 1,182 2,183 1,184 4,185 1,186 5,187 1,188 1,189 2,191 1,196 1,202 2,206 1,208 1,210 1,214 2,216 3,220 1,227 2,230 2,233 1,234 1,235 2,236 2,238 1,239 512,240 12.378,241 12.378,242 12.378,243 12.378,244 12.378,245 11.046,246 16.361,247 7.493,248 13.041,249 9.921,250 9.921,251 9.921,252 9.921,253 9.921,254 7.784,255 20.966,256 3.632,257 10.988,258 3.115,259 1.058,260 0.4,261 0.343,262 0.343,263 0.343,264 3.683,267 1,268 1,269 406,270 4.359,271 68.008,278 1.75,279 29.967,282 0.75,283 0.67,284 0.67,285 0.7,286 0.5,287 0.67,288 0.5,289 0.64,290 45.5,291 209,292 4.639,293 4.252,294 6.445,295 4.123,296 3.13,297 4.435,298 3.272,299 10.151,300 3.108,301 4.132,302 3.233,303 5.675,304 3.645,305 2.763,306 3.741,307 1.276,308 7.971,309 2.44,310 3.57,311 2.982,312 5.031,313 3.177,314 2.259,315 2.755,316 1.119,317 6.087,318 2.089,319 3.547,320 2.781,321 4.91,322 3.128,323 2.19,324 2.727,325 0.135,326 5.758,327 2.024,328 3.097,329 2.612,330 4.337,331 2.61,332 1.755,333 2.23,335 4.338,336 1.486,337 2.465,338 2.268,339 3.556,340 2.15,341 1.32,342 1.445,344 2.867,345 1.071,346 2.202,347 1.69,348 3.276,349 1.549,350 0.744,351 1.066,353 1.758,354 0.585,355 1.501,356 0.755,357 3.045,358 1.228,359 0.359,360 0.394,362 0.833,363 0.306,364 1,365 0.425,366 2.595,367 0.623,368 -0.285,369 -0.323,371 -0.775,372 -0.256,373 1,374 0.065,375 2.339,376 0.508,377 -0.416,378 -0.489,379 -1.148,380 -0.379,381 0.997,382 -0.016,383 4.441}
{0 CHEMBL932,1 0.966,2 32.053,3 -3.26,4 -3.25,5 -3.11,6 2.029,7 4.117,8 1.578,9 9.889,10 2.484,11 6.169,12 142.778,13 6.641,14 0.282,15 4.424,16 4.564,17 3.874,18 3.8,19 5.428,20 3.79,21 5.024,22 5.244,23 4.202,24 4.213,25 5.958,26 4.162,27 5.312,28 5.579,29 4.347,30 4.4,31 6.185,32 4.319,33 5.328,34 5.589,35 4.434,36 4.441,37 6.233,38 4.385,39 5.384,40 5.613,41 4.582,42 4.519,43 6.505,44 4.483,45 5.436,46 5.648,47 4.618,48 4.601,49 6.504,50 4.569,51 5.553,52 5.779,53 4.631,54 4.701,55 6.506,56 4.647,57 5.722,58 5.965,59 4.601,60 4.831,61 6.658,62 4.709,63 0.103,64 1.12,65 18.884,66 6.051,67 15.408,68 9.52,69 0.603,70 1.732,71 35.971,72 9.959,73 44.089,74 16.048,75 0.879,76 2.095,77 48.334,78 12.599,79 64.243,80 21.458,81 0.626,82 2.215,83 48.812,84 11.974,85 49.11,86 21.219,87 1.268,88 2.369,89 52.653,90 13.196,91 120.583,92 21.814,93 0.901,94 2.602,95 54.757,96 12.837,97 101.757,98 22.762,99 1.112,100 2.859,101 61.8,102 14.262,103 69.403,104 25.329,105 1.36,106 3.039,107 72.5,108 20.853,109 111.138,110 33.579,111 53,112 52,113 0.247,114 0.418,115 0.575,116 0.631,117 0.631,118 0.631,119 3.617,120 1.018,121 31.6,123 6,127 12,143 2,144 2,145 2,160 4,162 8,163 4,169 2,172 5,173 2,176 4,181 4,182 4,190 10,191 6,194 8,202 10,205 2,211 1,212 16,214 4,222 6,225 12,236 8,237 4,239 2336,240 25.223,241 25.223,242 25.223,243 25.223,244 25.223,245 24.097,246 35.954,247 15.689,248 26.03,249 19.201,250 19.201,251 19.201,252 19.201,253 19.201,254 17.249,255 55.197,256 7.159,257 20.614,258 4.67,259 3.574,260 2.566,261 2.211,262 2.211,263 2.211,264 4.315,269 742,270 4.243,272 390.241,275 162.216,278 1.568,279 45.528,282 0.5,283 0.5,284 0.5,285 0.8,286 1,287 0.33,289 0.52,290 80,291 356,292 4.695,293 3.427,294 6.913,295 4.238,296 3.299,297 4.627,298 0.8,299 11.676,300 3.098,301 4.105,302 3.138,303 6.351,304 3.797,305 2.884,306 3.526,307 0.8,308 9.689,309 2.635,310 3.913,311 3.02,312 6.124,313 3.651,314 2.737,315 3.246,316 0.8,317 8.996,318 2.499,319 3.812,320 2.986,321 6.068,322 3.594,323 2.681,324 3.038,325 0.8,326 8.784,327 2.444,328 3.451,329 2.502,330 5.584,331 3.253,332 2.312,333 2.561,335 7.182,336 2.174,337 3.04,338 1.954,339 4.822,340 2.839,341 1.872,342 2.105,344 5.07,345 1.811,346 2.93,347 1.878,348 4.543,349 2.631,350 1.715,351 1.983,353 4.672,354 1.567,355 2.794,356 1.738,357 4.418,358 2.508,359 1.545,360 1.848,362 4.196,363 1.487,364 2.644,365 1.672,366 4.145,367 2.45,368 1.52,369 1.66,371 3.56,372 1.405,373 2.302,374 1.672,375 3.61,376 2.17,377 1.247,378 1.292,379 2.829,380 1.149,381 2.247,382 1.579,383 4.131}
{0 CHEMBL941,1 0.825,2 28.539,3 -4.14,4 -4.08,5 -3.86,6 2.907,7 8.452,8 1.468,9 16.73,10 4.221,11 17.813,12 146.651,13 7.26,14 0.585,15 4.309,16 4.443,17 3.863,18 3.85,19 5.388,20 3.826,21 4.838,22 5.033,23 4.197,24 4.233,25 5.866,26 4.187,27 5.077,28 5.286,29 4.239,30 4.395,31 6.061,32 4.31,33 5.205,34 5.466,35 4.145,36 4.367,37 6.139,38 4.247,39 5.13,40 5.402,41 4.135,42 4.291,43 6.073,44 4.196,45 4.967,46 5.186,47 4.111,48 4.268,49 6.004,50 4.179,51 5.016,52 5.264,53 4.026,54 4.248,55 5.971,56 4.136,57 4.9,58 5.125,59 3.986,60 4.166,61 5.937,62 4.067,63 0.042,64 1.057,65 14.153,66 5.707,67 10.591,68 7.967,69 0.335,70 1.689,71 26.501,72 9.172,73 28.678,74 13.227,75 0.267,76 2.03,77 34.233,78 12.408,79 36.8,80 17.809,81 0.379,82 2.115,83 41.833,84 14.546,85 57.714,86 21.321,87 0.4,88 1.949,89 39.659,90 12.896,91 56.06,92 19.119,93 0.404,94 1.798,95 31.238,96 11.142,97 47.554,98 15.945,99 0.357,100 1.761,101 34.142,102 12.405,103 47.321,104 17.862,105 0.328,106 1.59,107 29.721,108 10.944,109 50.027,110 15.574,111 10,112 56,113 0.229,114 0.549,115 0.732,116 0.824,117 0.859,118 0.859,119 3.642,120 0.911,121 42.6,122 1,126 1,127 5,139 10,140 4,141 2,142 3,143 1,145 1,149 1,160 11,162 1,163 7,165 3,167 5,169 12,172 1,173 6,178 5,179 7,181 1,182 13,185 1,186 6,188 3,191 9,196 3,198 5,201 1,202 6,204 4,206 2,208 11,211 1,212 3,214 1,216 2,218 13,221 2,222 5,227 4,228 11,231 8,236 2,237 6,239 2915,240 25.256,241 25.256,242 25.256,243 25.256,244 25.256,245 22.252,246 30.255,247 15.065,248 25.762,249 20.276,250 20.276,251 20.276,252 20.276,253 20.276,254 15.83,255 48.345,256 7.248,257 21.073,258 4.619,259 2.571,260 1.397,261 0.809,262 0.581,263 0.581,264 4.35,268 1,269 1361,270 3.317,272 678.363,278 2.71,279 24.81,282 1,283 0.83,284 1,285 0.8,286 0.5,287 1,288 1,289 0.88,290 78.5,291 619,292 4.315,293 3.573,294 6.185,295 3.93,296 2.959,297 3.96,298 1.058,299 9.244,300 2.89,301 4.24,302 3.072,303 6.115,304 3.858,305 2.876,306 3.87,307 0.916,308 8.969,309 2.818,310 4.165,311 3.043,312 6.033,313 3.787,314 2.798,315 3.759,316 0.8,317 8.628,318 2.765,319 3.82,320 2.87,321 5.588,322 3.604,323 2.658,324 3.263,325 0.4,326 7.698,327 2.52,328 3.74,329 2.687,330 5.313,331 3.344,332 2.392,333 3.117,334 0.172,335 6.87,336 2.27,337 3.544,338 2.462,339 5.204,340 3.267,341 2.32,342 2.784,344 6.483,345 2.183,346 3.434,347 2.335,348 5.127,349 3.087,350 2.123,351 2.551,353 6.246,354 2.046,355 3.203,356 2.27,357 4.806,358 2.861,359 1.928,360 2.486,362 5.438,363 1.786,364 3.033,365 1.869,366 4.413,367 2.731,368 1.773,369 2.052,371 4.415,372 1.697,373 2.857,374 1.829,375 4.15,376 2.412,377 1.441,378 2,379 3.703,380 1.398,381 2.744,382 1.543,383 5.538}
{0 CHEMBL95,1 1.29,2 10.138,3 -3.44,4 -3.42,5 -3.27,6 2.209,7 4.878,8 1.292,9 5.667,10 2.79,11 7.784,12 61.738,13 6.838,14 0.647,15 3.465,16 3.597,17 2.981,18 3.087,19 4.468,20 3.037,21 4.005,22 4.181,23 3.34,24 3.508,25 4.912,26 3.426,27 4.293,28 4.528,29 3.418,30 3.619,31 5.175,32 3.515,33 4.251,34 4.496,35 3.219,36 3.494,37 5.195,38 3.369,39 4.134,40 4.404,41 2.829,42 3.314,43 4.974,44 3.14,45 3.929,46 4.232,47 2.279,48 3.03,49 4.575,50 2.778,51 3.581,52 3.932,53 1.535,54 2.523,55 4.06,56 2.196,57 2.85,58 3.248,59 0.463,60 1.614,61 3.178,62 1.228,63 0.036,64 0.42,65 6.456,66 2.704,67 5.514,68 3.808,69 0.05,70 0.695,71 11.492,72 4.918,73 6.662,74 6.976,75 0.101,76 0.901,77 16.162,78 6.145,79 13.329,80 8.992,81 0.158,82 0.872,83 15.775,84 5.427,85 21.069,86 8.066,87 0.128,88 0.738,89 14.207,90 4.978,91 18.61,92 7.398,93 0.07,94 0.548,95 11.601,96 4.743,97 11.675,98 6.895,99 0.044,100 0.355,101 8.37,102 3.494,103 7.42,104 5.108,105 0.025,106 0.155,107 4.079,108 1.614,109 3.937,110 2.406,111 2,112 24,113 0.249,114 0.63,115 0.737,116 0.83,117 0.87,118 0.87,119 2.799,120 0.974,121 44.8,123 4,139 4,140 2,141 1,143 2,154 1,155 1,156 1,160 8,163 4,167 2,169 9,170 2,173 4,178 2,179 6,180 2,182 2,183 1,184 1,186 4,188 6,189 4,196 2,198 8,200 2,208 6,218 2,239 142,240 10.414,241 10.414,242 10.414,243 10.414,244 10.414,245 9.074,246 7.039,247 6.183,248 10.479,249 8.4,250 8.4,251 8.4,252 8.4,253 8.4,254 6.368,255 3.386,256 2.924,257 8.526,258 3.566,259 1.586,260 1.034,261 0.552,262 0.345,263 0.345,264 3.476,267 1,268 1,269 189,270 1.581,272 70.902,275 78.581,278 0.889,279 8.084,282 1,283 0.67,284 0.83,285 0.8,286 0.5,287 1,288 1,289 0.83,290 31,291 85,292 4.625,293 3.333,294 6.769,295 4.185,296 3.203,297 4.554,299 11.036,300 3.144,301 3.912,302 2.662,303 5.982,304 3.524,305 2.532,306 3.433,308 8.37,309 2.512,310 3.472,311 2.246,312 5.279,313 3.048,314 2.087,315 2.852,317 6.329,318 2.003,319 2.935,320 1.571,321 4.116,322 2.509,323 1.518,324 2.139,326 3.329,327 1.502,328 2.583,329 1.439,330 3.757,331 2.345,332 1.347,333 1.61,335 3.225,336 1.343,337 2.486,338 1.35,339 3.594,340 2.242,341 1.247,342 1.486,344 2.902,345 1.24,346 1.95,347 0.916,348 3.39,349 1.744,350 0.764,351 0.883,353 1.804,354 0.748,355 1.337,356 0.121,357 2.843,358 0.95,364 0.916,365 -0.404,366 2.404,367 0.538,368 -0.445,369 -0.568,371 -1.091,372 -0.436,373 0.57,374 -0.625,375 2,376 0.139,377 -0.84,378 -0.933,379 -1.977,380 -0.82,381 0.263,382 -0.826,383 4}