90540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 7 21 8 22 9 23 10 24 11 25 12 26 8 9 13 10 14 11 15 12 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 13 2 1 8 2 10 7 14 2 1 9 3 7 11 15 1 1 10 4 8 12 16 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 0.1991 -0.191 2.7547 -2.7555 3.8018 -3.8069 0.4811 -0.4802 1.9702 -1.9695 2.4081 -2.412 0.301 -0.2968 2.2312 -2.2227 2.2525 1.8855 -2.2559 -1.8832 0.3535 -0.8125 2.4812 -2.5487 4.2644 -3.9488 1.4078 -1.4251 1.3978 -1.401 -0.8759 0.8907 0.5987 -0.6017 0.1984 -0.2025 -0.5972 0.6101 1.2339 -1.2189 -0.3448 0.321 -0.0301 -1.5535 0.0487 1.5638 0.8637 -2.1727 1.9073 -1.9014 -0.0233 1.4002 1.3371 1.3177 0.2234 0.2153 -0.9201 -0.9206 0.1956 0.1885 0.1992 0.2044 -1.0286 -1.0118 -0.6782 -0.6983 1.1148 1.1327 -1.952 -1.1044 -1.9384 -1.0854 2.1284 1.2997 1.0054 -0.5927 -0.8502 -0.1046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000161AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.1154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.943 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18260831513792142211 12932764 1 18114184141842263483 13705890 14 17560788961767455047 14325111 11 18114456842306205305 15219456 202 18341049713364960708 15775835 57 15719396117987760181 16945 1 18338799996394012882 17834072 14 18130500852086959818 18186145 218 18408325475309276824 20201158 50 18272092660629170174 20645477 70 17917713491412185678 20653085 51 17313399936408074972 20671657 53 18200609012035214876 20711983 171 17167861950189450967 20711985 327 15267339621999980394 20711985 344 17914055300404953960 22802520 49 18410577270917724181 23526113 38 18268433601837942242 23557571 272 18188209938961344541 23559900 14 18408884023939246922 29004967 10 17775007933167104522 3248919 1 18060699502499753824 5084963 1 18263364849060083979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 5.56 1.37 1.15 0.02 0.01 0.04 -0.02 -2.46 0.01 0.31 -0.01 0 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 397.168 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 131.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 11 6 10 13 21 4 16 14 19 9 3 12 8 20 15 18 7 17 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.68 10 0.28 11 0.28 12 0.28 2 -0.68 21 0.4 22 0.4 23 0.4 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 12 4 4 0 0 0 0 0 1 1