441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 4 14 7 15 7 5 6 8 7 9 10 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 1 5 6 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -1.1912 2.2179 1.4928 -1.2195 -0.0285 -2.5539 1.2823 -1.1481 -0.0096 -0.1041 -2.6358 -2.6798 -3.385 -1.9329 3.0683 -1.0116 0.6902 -0.9861 -0.146 0.8048 0.5867 0.0619 -0.7706 1.4851 1.4024 1.2712 1.1588 -0.1254 -1.6345 0.2013 -0.8852 -0.6257 0.7245 0.2479 0.1743 0.2367 0.1275 1.1456 1.0317 -0.7428 1.0863 -0.6892 0.2824 -0.7987 -0.6366 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001B900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.1821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 15913323632388045433 14390081 3 18410576222845730401 16714656 1 18130797749774467005 18185500 45 18411129260035289802 20096714 4 18410014363818926217 21040471 1 17917429774673237153 24536 1 17531232972384253889 29004967 10 17312828168776018609 5460574 1 10087641485700540129 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 126.45 3.13 1.02 0.8 0.46 0.1 -0.03 -0.43 -0.06 -0.01 -0.05 -0.07 0.11 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 231.078 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 11 3 6 10 12 5 8 9 4 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.68 14 0.4 15 0.5 2 -0.65 3 -0.57 4 0.28 5 0.06 7 0.66 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 acceptor 1 3 acceptor 3 2 3 7 anion 7 1 0 1 0 0 0 0 1 1