23736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 4 6 7 8 8 5 9 10 8 11 12 13 14 15 16 17 18 1 1 1 1 2 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 17 18 2.0435 -3.0266 -2.1244 0.4832 -0.6949 3.1095 2.292 -2.0822 0.5231 0.3663 -0.5506 -0.7362 2.9663 2.8776 4.1509 3.3133 2.1402 1.5967 -0.2813 -0.7386 1.1663 0.4645 -0.4458 1.0854 -1.3022 0.0517 0.7175 1.403 -1.4187 -0.6401 1.9223 1.4081 0.7579 -1.6914 -0.729 -2.1444 0.6232 0.2631 -0.6154 0.0955 0.3997 0.1084 -0.8484 -0.0261 -0.9691 0.6492 -0.0866 1.4797 0.7965 -0.9095 0.158 -0.8334 -1.7662 -0.8238 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005CB800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.5566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.278 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18273216404515079992 12932741 1 18409730621152139926 12932764 1 17968099664000629571 14325111 11 18335416863539894464 14390081 3 18113896052637100248 15310529 11 18131631179493219845 170605 34 18335137644022433440 19973954 147 18339924818417460576 20651381 32 18059851710357524636 20653085 51 18266183829254289961 23552423 10 18339082570993374346 29004967 10 18060134332159081746 3248919 1 18201711817211907720 5460574 1 10519991473464698432 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 156.75 5.1 1.23 0.82 0.89 0.05 -0.02 -0.25 -0.2 -0.6 -0.24 -0.19 0.08 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 268.742 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 4 6 5 3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 2 acceptor 1 3 acceptor 3 2 3 8 anion 8 0 0 0 0 0 0 0 1 1