6992099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 5 14 15 16 5 6 8 9 10 11 7 12 13 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.694 1.6736 -3.3374 -0.8936 -2.1819 0.3445 1.7008 -0.8841 -0.857 -2.2438 -2.3039 0.331 0.3057 -3.364 -3.3086 -4.2264 -0.7249 1.3168 0.3499 0.2356 -0.5771 -0.6557 0.0554 0.9004 0.8826 -1.2314 -1.1672 -1.2664 -1.3474 0.989 0.9247 -0.1674 0.0621 -0.0113 0.0576 -0.0321 -0.0174 -0.057 -0.0019 -0.9051 0.8537 0.857 -0.9303 -0.9685 0.7942 -0.7482 0.9103 0.0673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006AB0E300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.7764 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 17313093164253254299 14325111 11 18410856598605816047 14390081 3 18341611551106559625 20096714 4 18339923834975055068 21040471 1 18195245739916549846 29004967 10 18411420596515478922 5460574 1 9295290538609015823 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 127.34 4.48 0.98 0.58 1.98 0.15 0 0.07 -0.12 -0.36 0 0.02 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 228.55 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 82.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 12 11 2 4 13 6 9 8 7 10 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.9 14 0.45 15 0.45 16 0.45 2 -0.9 3 -0.85 5 0.5 6 -0.11 7 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 7 anion 7 0 0 0 0 0 0 0 1 1