424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 15 9 16 8 9 6 13 14 7 8 10 9 11 12 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 6 5 7 8 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.6608 2.0097 -1.9745 2.2166 -1.803 -0.7466 0.5034 -1.2005 1.6556 -0.5154 0.2845 0.8506 -2.07 -2.6358 -0.9651 2.7559 1.5956 -0.1567 0.9718 0.5661 -1.6945 -0.7448 -1.0783 0.676 -0.1351 -0.8001 -1.0171 -2.099 -1.6721 -1.4465 2.5044 0.4521 0.8951 1.1205 -0.8428 -1.0216 0.0965 0.3516 -0.4675 0.0595 -0.1914 1.4223 -1.5414 -0.2674 -0.8868 0.6287 0.6859 1.3075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001A800000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.5912 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.715 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 17115725436883603371 21040471 1 18267868276493136609 21922407 69 17095812112999401610 23235685 24 18340778022144545156 23552423 10 18259988154220004610 23552449 1 18341609360298549315 24536 1 18341057302514053046 29004967 10 17418092160765921035 5084963 1 18122342380649668383 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 156.76 2.79 1.49 0.97 0.81 0.11 -0.04 -0.21 0.32 -0.82 -0.1 0.27 -0.18 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 300.026 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 95.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 1 12 10 13 7 8 5 6 3 11 9 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 13 1 -0.65 13 0.36 14 0.36 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.99 6 0.33 7 0.06 8 0.66 9 0.66 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 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 3 8 anion 3 2 4 9 anion 9 1 0 1 0 0 0 0 1 1