67330966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 3 5 4 14 15 16 17 6 7 8 9 8 10 9 11 12 13 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.3544 3.1507 -3.0378 1.7544 -1.0072 1.1629 0.9649 -0.2178 -0.4158 1.7673 1.4144 -0.6728 -1.015 3.7233 3.5798 -3.6523 -3.6225 -0.3071 0.2035 0.4277 0.0741 -0.1821 -1.1887 1.2087 -1.3168 1.0807 -2.0805 2.1979 -2.3031 1.9738 -0.6186 1.119 1.0226 -0.3109 -0.383 0.2159 0.6778 0.0654 -0.2356 0.1021 -0.1218 -0.0484 -0.2724 0.2471 -0.1551 -0.019 -0.4296 0.3538 0.1916 0.1238 1.0663 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0403639600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.05.21 33.1866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18334013891029487477 10857977 72 18187080680590198817 14325111 11 18411981390120926484 15310529 11 16443054002676945412 16945 1 18335134297752221446 21040471 1 18266177412398712454 23235685 24 18410289224725258080 23402655 69 18194660602827281669 23552423 10 18043814178258111478 2748010 2 18048870806305849916 29004967 10 18040720246704765177 5084963 1 18338789134574721469 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.05.21 169.38 3.63 1.32 0.66 0.64 0.1 0.01 -0.37 0.62 -0.18 -0.04 0.14 -0.02 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 348.861 Shape Volume 7 1.8.1 OEShape openeye.com 2012.05.21 97.8 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 0.02 10 0.15 11 0.15 12 0.15 13 0.15 14 0.4 15 0.4 16 0.36 17 0.36 2 -0.9 3 -0.82 4 0.1 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 cation 1 2 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1