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{1 3.362,2 4.212,3 6.542,4 6.891,5 7.59,6 8.255,7 21.361,8 13.74,9 0.551,10 0.975,11 0.872,12 0.842,13 0.997,15 -0.798,16 -0.027,17 -0.028,19 176.567,20 45.899,21 44,22 45.899,23 44,24 0.899,25 3.629,26 3.279,27 3.023,28 3.045,29 0.772,30 1.559,31 182.931,32 205.195,33 0.676,34 211.88,35 211.88,36 211.88,37 211.88,38 211.88,39 1.37,40 1.323,41 1.537,42 0.575,43 3.888,44 4.74,45 1.193,46 0.58,47 3.488,48 0.842,49 6,50 9.25,51 2.535,52 2.964,53 2.865,54 2.821,55 2.812,56 8.328,57 12.053,58 8.06,59 6.686,60 3.671,61 0.37,62 140.697,63 1,64 0.637,65 0.688,66 1.062,67 1,68 0.932,69 1.521,70 1.885,71 1.964,72 1.959,73 1.549,74 1.522,75 1.475,76 5.651,77 4.75,78 4.892,79 9.638,80 0.269,81 1.309,82 9.808,83 19.162,84 11.777,85 26.489,86 0.388,87 31.28,88 1.167,89 24.517,90 9.305,91 6,92 8,94 6,95 1,97 2,99 17.772,100 5.552,101 1.741,102 1.377,103 0.456,104 0.555,105 1.027,106 0.413,107 1.207,108 0.308,109 0.361,110 0.548,111 0.275,112 2.847,113 -0.209,114 1.19,115 0.861,116 1.362,117 0.534,118 1.166,119 0.541,120 1.475,121 0.023,122 0.013,123 -0.017,124 -0.085,125 6,127 1.045,128 138.7,129 44,130 138.7,131 13.67,132 44,133 211.88,134 120.859,135 138.7,136 42.633,137 138.7,138 0.59,140 0.456,141 0.308,142 1.027,143 0.548,144 -0.209,145 1.612,146 5.095,147 4.498,148 4.348,149 4.203,150 2.863,151 1.139,152 1.574,153 1.177,154 1.107,155 1.481,156 1.487,157 1.099,158 1.437,159 0.549,160 0.95,161 0.867,162 1.272,163 0.363,165 28.535,166 40.8,167 40.8,168 0.16,169 0.062,170 3.898,171 3.933,172 4.476,173 3.648,174 4.396,175 4.626,176 3.475,177 8.085,178 17.529,179 11.083,180 0.836,181 3.306,182 0.851,183 4,184 5,185 814,186 18.118,187 18.118,188 18.118,189 18.118,190 18.118,191 18.694,192 14.684,193 14.684,194 14.684,195 14.684,196 14.684,197 15.417,198 3.984,199 4.02,200 0.9,201 3.452,202 3.328,203 1.191,204 2.451,205 2.033,206 1.734,207 1.721,208 0.744,209 12.233,210 0.441,211 0.814,212 0.831,213 7457,214 1.695,215 3.158,216 4.664,217 4.671,218 1065.01,219 8.12,220 12276.9,221 240.215,222 4.635,223 123.135,224 -0.076,225 0.417,226 0.348,227 3.434,228 3.434,229 44,230 30,231 48,232 26,233 9.1,235 5.667,236 18.479,237 15.562,238 122.211,240 44.422,241 48.865,242 2.451,243 1.721,244 6920,245 45.617,246 45.755,247 45.828,248 62.681,249 5.452,250 3.936,251 3.65,252 3.476,253 3.447,254 3.5,255 3.346,256 3.264,257 3.316,258 3.06,259 3.452,260 1.498,261 1.463,262 4.111,263 29.358,264 137.39,265 215.95,266 223.95,267 173.139,268 290.18,269 414.219,270 14.882,271 12.707,272 0.284,273 8.514,274 0.256,275 6.504,276 24.264,277 0.613,278 3.726,279 40.5,280 2.127,281 2.129,282 18,283 30.296,284 3.269,285 0.642,286 97.27,287 3.477,288 0.628,289 2.956,290 2.954,291 3.019,292 2.822,293 1.158,294 1.204,295 36.75,296 5.609,297 5.787,298 5.889,299 4.012,300 3.574,301 4.606,302 3.963,303 5.54,304 3.527,305 5.549,306 3.243,307 30.12,308 34.563,309 2.739,310 2.212,311 27.409,312 0.805,313 2.564,314 0.225,315 4.158,316 4.908,317 5.09,318 0.052,319 -0.133,320 5.13,321 5.38,322 348.4,324 4.139,325 17.842,326 4.992,327 47.225,328 3.576,329 4.717,330 3.118,331 2.896,333 11.523,334 11.523,335 0.101,336 80.949,337 165.145,338 579.57,339 9.038,340 13.474,341 7.918,342 0.7,343 5.046,344 4.573,345 4.68,346 4.095,347 4.083,348 4.064,349 4.092,350 4.154,351 5.771,352 4.108,353 4.859,354 5.04,355 3.983,356 4.142,357 5.821,358 4.061,359 4.822,360 5.038,361 3.793,362 4,363 5.727,364 3.895,365 4.694,366 4.941,367 3.757,368 5.269,369 0.042,370 0.573,371 0.443,372 0.96,373 24.215,374 0.237,375 1.092,376 16.633,377 14.665,378 0.445,379 1.433,380 1.37,381 27.301,382 10.881,383 14.053,384 0.458,385 26.622,386 9.513,387 12.289,388 0.287,389 19.045,390 7.31,391 14,392 45,393 0.251,394 0.532,395 0.708,396 0.794,397 0.867,398 -3.83,399 -3.79,400 -3.6,401 47.7,404 3,406 1,409 5,410 4,411 1,412 1,426 10,427 1,433 12,435 3,436 1,442 12,443 4,446 1,450 9,451 3,454 2,459 7,460 1,463 1,469 4,471 7,479 6,486 1,492 15.763,493 16.996,494 10.22,495 10.831,496 18.28,497 4.631,498 2.337,499 1.302,500 0.796,501 1,502 1,503 1,504 531,505 39.051,506 62.057,507 173.324,508 1.583,510 1,511 1,512 1,513 0.8,514 0.5,515 1,516 1,517 56.5,518 235,519 4.85,520 7.069,521 4.353,522 3.373,523 4.981,524 1.392,525 12.208,526 3.307,527 4.501,528 6.654,529 4.04,530 3.071,531 4.396,532 0.86,533 10.692,534 2.979,535 4.167,536 3.105,537 6.234,538 3.749,539 2.806,540 3.785,541 0.86,542 9.329,543 2.638,544 3.8,545 2.592,546 5.941,547 3.37,548 2.406,549 3.288,550 0.532,551 8.2,552 2.305,553 3.651,554 2.308,555 3.17,556 2.22,557 3.141,559 6.925,560 2.105,561 3.383,562 2.254,563 5.247,564 2.921,565 1.957,566 2.756,568 6.151,569 1.881,570 3.083,571 2.031,572 4.713,573 2.635,574 1.68,575 2.322,576 4.97,577 1.601,578 2.893,579 1.823,580 4.442,581 2.449,582 1.496,583 2.049,584 3.996,585 1.419,586 2.531,587 1.682,588 4.093,589 2.134,590 1.189,591 1.541,592 3.23,593 1.119,594 1.421,595 3.498,596 2.088,597 1.098,598 1.081,599 1.207,600 3.46,601 4} {0 CHEMBL490129,1 3.118,2 3.579,3 4.58,4 6.124,5 5.864,6 7.426,7 17.087,8 11.078,9 0.449,10 1.159,11 0.864,12 0.775,13 0.748,15 -0.79,16 -0.047,17 -0.126,19 105.94,20 45.899,21 44,22 45.899,23 44,24 0.915,25 3.655,26 3.278,27 3.05,28 3.083,29 0.765,30 1.503,31 154.356,32 175.111,33 0.681,34 164.795,35 164.795,36 164.795,37 164.795,38 164.795,39 1.362,40 1.321,41 1.482,42 0.578,43 3.87,44 3.629,45 1.167,46 0.579,47 3.456,48 0.64,49 6,50 7.75,51 2.368,52 2.893,53 2.801,54 2.754,55 2.754,56 8.106,57 11.694,58 7.943,59 6.499,60 3.472,61 0.224,62 113.512,63 0.67,64 0.637,65 0.615,66 1.292,67 1,68 0.958,69 1.551,70 1.875,71 1.942,72 1.941,73 1.524,74 1.511,75 1.497,76 5.563,77 4.638,78 4.78,79 8.168,80 0.323,81 1.148,82 8.432,83 16.396,84 9.518,85 19.935,86 0.418,87 25.396,88 0.895,89 20.713,90 6.411,91 6,92 8,94 6,95 1,97 2,99 18.196,100 5.554,101 1.825,102 1.54,103 0.629,104 0.722,105 1.66,106 0.566,107 1.322,108 0.369,109 0.471,110 0.961,111 0.349,112 3.023,113 -0.086,114 1.207,115 0.866,116 1.201,117 0.582,118 1.064,119 0.586,120 1.497,121 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2.01,584 3.833,585 1.395,586 2.715,587 1.322,588 3.615,589 2.262,590 1.286,591 1.79,592 2.95,593 1.247,594 1.025,595 3.382,596 1.686,597 0.723,598 0.689,599 0.978,600 3.154,601 4.237}