1005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 6 6 7 8 8 10 10 2 3 4 5 8 13 14 9 15 9 9 10 11 12 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.7849 0.2514 2.5755 2.0273 2.2082 -2.1395 -3.1754 -0.7946 -2.1529 -0.5849 0.3898 -1.4236 2.6744 1.768 -3.045 -0.0705 -0.5324 -1.4796 0.5617 0.8099 -1.573 0.4469 0.3683 -0.2223 1.691 2.158 2.3802 -2.0163 1.4887 -1.9503 -0.0813 -0.0688 0.0016 1.3883 -1.2207 -0.0632 0.0345 -0.0134 -0.0105 0.0335 0.0204 0.0777 -0.8135 1.5734 -0.0609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -14.2715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18270109244568126097 12897270 3 18337684091081919892 12932741 1 17632581586393258789 12932764 1 17988927803197351767 23235687 12 17676197004922060999 23552333 60 17748545948293613040 23552423 10 18187366514779645946 29004967 10 18342454889114404297 3248919 1 18186795919995297891 5084963 1 18336548192464760208 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 174.43 4.23 1.44 0.85 0.7 0.06 0.07 0.79 -0.04 0.06 -0.03 -0.61 -0.2 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 325.09 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 109.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 5 3 2 11 7 10 8 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 1.51 10 -0.3 11 0.15 12 0.15 13 0.5 14 0.5 15 0.5 2 -0.35 3 -0.77 4 -0.77 5 -0.7 6 -0.65 7 -0.57 8 0.09 9 0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 9 anion 4 1 3 4 5 anion 10 0 0 0 0 0 0 0 1 1