614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 17 8 4 7 16 5 8 9 6 10 11 7 12 13 14 15 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 5 8 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.2137 -1.7226 0.7304 -0.0723 0.6784 1.9016 2.0995 -1.4014 -0.2072 0.1012 1.0021 2.7748 1.6898 2.5861 2.6955 0.6799 -3.0937 0.9468 -1.1367 -1.0853 0.1103 1.2753 0.6393 -0.6264 -0.1231 0.2589 1.8405 1.9734 1.2975 0.3955 -0.4081 -1.3695 -1.7366 0.8126 -0.1657 0.6179 -0.3656 -0.6221 0.0145 0.6566 -0.1511 0.0155 -1.6993 0.7534 -0.767 0.6281 1.7051 -1.1089 0.3856 -1.1469 0.2463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000026600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.3682 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18335975480092840840 20096714 4 18059570347202963900 21040471 1 18270677700817365756 23552423 10 18113623378259395166 24536 1 18261384602548072693 29004967 10 18412265034335638138 5084963 1 17845936367354760394 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 2.86 1.26 0.75 0.39 0.06 -0.02 -0.01 -0.35 -0.03 -0.04 -0.04 -0.02 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 294.065 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.65 16 0.36 17 0.5 2 -0.57 3 -0.9 4 0.33 7 0.27 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 8 anion 5 3 4 5 6 7 rings 8 1 0 1 0 0 0 0 1 1