82755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 8 19 9 20 11 21 5 6 7 8 12 13 9 14 10 15 16 17 11 11 18 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 2.9152 -1.9346 -3.2137 0.8192 2.268 0.1061 0.1773 3.1803 -1.249 -1.1778 -1.8909 2.461 2.5266 0.5992 0.7223 4.2333 3.0101 -1.6654 3.0991 -2.8565 -3.4857 1.1206 2.0058 -0.3461 -0.3864 -0.405 0.8116 -1.5665 -0.1643 0.8294 -1.5486 -0.3506 0.3605 -1.3648 1.7355 -2.5059 -0.2073 -0.9103 -2.475 1.778 1.8328 -1.2502 0.9377 -0.2254 0.5207 -0.4645 -0.8173 -0.5096 -0.0891 0.3894 -0.1794 0.2412 0.1961 -1.5803 -1.2813 -0.802 -0.0483 0.0942 1.1722 0.5324 0.2453 0.0337 0.7543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001434300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.5727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18334860540731540803 12932764 1 18202285788368149166 14325111 11 18337111164014285438 15310529 11 15123519068559459991 16945 1 18335428984053849759 20645464 45 18273495667562495254 20871998 184 18270969071204048015 21028194 46 18342741784540302422 21040471 1 18190751838056412582 23211744 41 18273216365543967422 23552423 10 17536045697982395302 2748010 2 18118695309513356423 369184 2 18342734130776822550 5084963 1 18340222803242870646 53812653 166 18268149764365519593 6333449 129 18410853218371680165 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 208.77 4.39 1.62 0.81 1.56 0.17 0 0.59 1.04 -0.66 0.02 0.36 0.05 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 430.959 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 120.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 7 10 11 5 8 4 1 9 6 12 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 -0.15 11 0.08 14 0.15 15 0.15 18 0.15 19 0.4 2 -0.53 20 0.45 21 0.45 3 -0.53 4 -0.14 5 0.14 6 -0.15 7 -0.15 8 0.28 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 6 4 6 7 9 10 11 rings 11 0 0 0 0 0 0 0 1 18