7674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 2 3 4 5 6 10 11 7 12 8 13 14 15 16 9 17 9 18 19 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 19 1.439 0.1147 2.3537 -0.367 -0.7614 3.6652 -1.7246 -2.1191 -2.6006 1.9857 2.5169 0.2758 -0.3921 4.3956 4.08 3.5158 -2.1012 -2.8014 -3.6579 -0.4585 -0.2271 0.5329 1.0814 -1.2986 -0.1344 1.3185 -1.0614 0.2472 1.0364 1.2721 1.9422 -2.32 0.5998 -0.6567 -0.8867 2.3369 -1.8956 0.4317 0.4268 0.2162 -0.0385 0.175 0.0422 -0.3942 -0.0401 -0.1731 -0.2142 -0.9413 0.7535 0.3333 0.0733 -0.7457 0.4743 -1.176 -0.0658 -0.3082 -0.3802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001DFA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.5839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18413105065387729738 12897270 3 18411698798658395268 12932764 1 17821440257858556712 13024252 1 17603307067981860667 14128692 85 18266741470506541141 14325111 11 18410012113619955972 14390081 3 18410288120966278792 15310529 11 16733253578231232377 16714656 1 18411698798653120451 16945 1 18410283718603532521 20201158 50 17988647376319327078 20645464 45 17774137102894127082 20653085 51 18261405424671011792 20871998 184 18201443648255325071 21040471 1 18267856186482049305 21293036 1 18409157831797843821 23235685 24 18340200804578687901 23552423 10 18189051061219588972 2748010 2 18050274071037569411 29004967 10 16128658565256259266 369184 2 18410572894240333528 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 4.67 1.33 0.66 4.18 0.03 -0.01 -0.02 -0.75 -0.71 0.01 0.04 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 362.085 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 5 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.36 12 0.15 13 0.15 17 0.15 18 0.15 19 0.15 2 0.08 3 0.28 4 -0.15 5 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 2 4 5 7 8 9 rings 9 0 0 0 0 0 0 0 1 1