1807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 4 -1 6 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 10 10 7 8 10 9 10 6 6 7 8 9 11 12 13 14 15 16 1 1 1 1 1 1 2 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 -0.5142 1.8199 1.8231 -2.2196 -2.1893 -1.6625 -0.2783 0.4176 0.4211 2.382 0.0418 0.2981 0.304 0.0481 3.4511 2.2777 -0.0511 -1.1902 1.1841 -1.0855 1.1175 0.0093 -0.0047 -1.2622 1.2731 0.0097 -2.1735 -1.3977 1.4616 2.1611 0.0026 0.0364 2.1233 -0.019 0.0386 -0.4799 -0.4892 -0.2998 0.1968 -0.2923 -0.2308 -0.5476 0.1878 -1.3756 -1.3064 0.2931 -0.3163 -1.6394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000070F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.7889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 16951129619741781370 12423570 1 9914371930527713954 12897270 3 18337947999637076239 137420 1 11030005177842729182 14128692 85 18059291071043917190 16945 1 18410006654341937517 18185500 45 18200596895341836774 20653085 51 18337121110863520508 21040471 1 18337670935718339956 21922407 69 17489046901876081282 21930827 45 16950863456291585729 23552333 60 18130792273569780530 23552423 10 18334295357511306734 29004967 10 18408329882051055250 5084963 1 18200322142104832956 528886 8 18339634555874008053 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 183.28 2.86 1.37 1.31 0.26 0.06 1.12 0.07 -0.81 0.12 -0.19 -0.57 -0.15 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 354.511 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 113.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 12 11 2 5 3 6 7 10 9 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.23 10 0.56 2 -0.56 3 -0.56 4 -0.52 5 -0.52 6 0.8 7 0.47 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 2 3 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1