167792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 13 2 1 8 2 10 7 14 2 1 9 3 7 11 15 1 1 10 4 12 8 16 2 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 22 23 24 1.1615 -1.5239 1.9627 -2.7573 3.7961 -3.247 0.5371 -0.7355 1.5992 -1.6019 2.8808 -2.0718 0.2626 -0.4597 1.1874 -1.0589 3.3764 2.6894 1.2661 -2.3169 -1.2771 2.4234 -3.2329 3.38 1.7783 1.759 0.2641 0.0165 -1.316 -1.314 0.5302 0.7847 -0.3527 -0.4386 -0.509 -1.2026 0.0925 1.2787 -1.3373 -1.1329 0.4513 -0.9846 2.2813 1.9286 -1.6936 1.0969 -0.7686 -2.1851 -0.8374 -0.3863 1.3968 1.3325 0.0778 -0.9198 -0.5185 0.3081 0.1531 0.6364 -0.6583 -0.5843 -1.4845 1.2483 0.3971 1.2854 -0.8301 -1.625 -0.0122 0.1507 -1.1711 1.1992 1.6539 0.2082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00028F7000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.6243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.873 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 15266792125433802823 11769659 78 18343862208443171822 12897270 3 15140963967353684806 12932764 1 18341618087988567050 14128692 85 18411990182177515844 14390081 3 7853856070308483262 14577589 140 18265902358329563463 16945 1 18040996266999137538 18186145 218 17458891739339120599 20281407 28 18271527494678352174 20361792 2 18260266356262382590 20653085 51 12974149745364615735 20671657 53 18113329825786974252 20711985 344 17823686491073061564 20828058 19 18131061667056805567 20871998 184 18265623069475499325 21028194 46 12319731458146147844 23402539 116 17604155801429095230 23552423 10 18334860566617376199 369184 2 16988843882397445235 42627469 27 9367353625999799326 449060 23 18339931428614709462 5084963 1 18272933842552914814 8030462 33 17458617895970577600 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 5.15 1.53 1.09 1.53 0.33 0.22 -2.67 -0.02 -0.25 -0.44 -0.2 0.05 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 402.261 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 129.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 23 3 22 24 8 36 19 30 27 10 9 14 11 26 12 35 18 13 2 16 25 6 31 29 33 5 17 21 32 28 15 20 7 1 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 0.34 11 0.28 12 0.45 19 0.4 2 -0.68 20 0.4 21 0.06 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 12 4 4 0 0 0 0 0 1 6