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4.3828 -0.1064 3.6988 0.0003 -4.8597 5.1431 -3.2634 -5.4017 0.1915 3.2236 1.3935 3.6376 1.8516 4.1166 2.2657 -2.1143 -4.1867 -4.8973 -2.7951 -0.6635 2.9475 -2.825 -4.2165 4.5919 5.0131 3.8591 -6.388 -4.4912 3.5999 -2.9429 -1.629 -3.7867 -5.0156 -0.9191 -1.0342 0.3449 0.8509 1.1185 5.1894 1.9162 -0.5519 -2.2615 1.8702 -2.3143 -4.7545 5.8542 -5.8284 -6.8366 -6.7218 -6.7783 2.5343 3.929 4.1424 -3.5481 -5.7482 -1.3054 -1.5265 0.9197 1.8339 -2.8453 -4.2964 -3.753 -3.8749 1.4314 -1.6146 -0.3091 3.0957 1.2327 1.973 1.9437 0.1657 -1.359 -2.1371 -0.0856 -0.8601 -2.3884 -2.7737 -1.5356 -2.7036 -1.5706 -2.8109 2.5331 -3.9416 -3.9066 -3.2341 1.8254 3.5429 -2.6953 1.0272 4.9433 2.5247 2.744 3.5815 3.2423 3.9083 1.8012 4.0913 3.088 0.6775 -0.7049 -3.3821 -0.77 -0.6838 2.543 -4.8886 -4.8257 1.1805 -0.3924 -2.4674 -1.958 -3.6673 5.1222 5.6138 5.206 4.6197 4.0045 4.6849 0.8706 4.9871 3.1804 -0.5272 0.3091 -1.7919 0.7522 0.6778 0.1319 0.6335 1.0122 -0.1284 0.7005 -2.2793 0.3874 0.1135 -0.2148 0.4057 0.0771 -0.1967 0.3441 0.4415 0.1646 0.5313 0.4375 0.9989 0.0673 -0.0225 -0.5468 0.7001 1.1997 0.0626 0.3908 1.5669 -0.3484 -0.9038 -0.0735 0.455 -0.6301 -1.7272 -1.1798 -1.9905 0.6445 0.0525 -0.4582 0.0236 0.8515 1.0749 -0.0871 -0.2393 0.4887 0.924 1.0351 -0.6752 -0.2586 1.7425 0.767 2.4804 -0.2654 0.6984 0.0244 -1.9948 -0.9743 -2.4404 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D49100000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.5895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.898 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 17904199235192378197 11513181 2 18272653492884413015 12677640 9 18269839710519195305 13561361 72 18335692828295331504 13757389 114 17330846133031678564 140371 6 18046066231084542075 14068700 686 18197218272398694754 15276724 80 18342738559590062483 15320467 1 18194682802853519801 15419008 145 18264751325129200176 15721738 15 16747307286871715053 15975801 100 17170961336609232454 16112460 7 18198635340722969569 19311894 1 17837494046694912034 21133410 38 18343587369818427859 22121540 332 18199754811754522108 25223398 141 17462006462296092060 3493558 16 18341900739512010659 373842 8 17975132351157663313 3886686 26 18340494348820240905 42626532 9 17896623784787275298 469060 322 16660910171315650757 5171179 24 18412546505112723234 552612 73 18410856564889669052 653340 110 18338231686670176337 9961470 85 18411132529207619657 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 740.04 13.28 8.15 1.3 2.42 0.06 0.54 -3.72 -3.44 -2.41 0.52 -0.98 1.15 2.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1643.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 398 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 8 142 18 424 361 597 381 236 450 101 15 470 323 281 284 359 529 434 21 382 82 16 577 271 175 421 4 538 196 349 267 177 114 160 283 274 20 316 601 44 67 256 80 5 173 96 150 384 46 37 131 573 312 3 580 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merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 acceptor 1 4 acceptor 1 6 donor 1 7 donor 1 9 acceptor 3 5 8 27 cation 4 7 9 10 30 cation 5 5 8 23 27 28 rings 6 11 33 36 37 38 39 rings 6 12 13 14 15 16 17 rings 6 18 19 20 21 24 25 rings 6 9 10 30 32 34 35 rings 39 0 0 0 0 0 0 0 1 6