170361 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 27 28 29 7 7 7 6 6 6 6 6 6 6 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 4 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 16 9 10 25 13 15 14 16 6 7 9 17 6 8 10 18 19 20 8 11 12 21 22 23 24 13 26 14 27 14 16 28 29 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 4 6 7 9 17 3 1 5 6 8 10 18 3 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 27 28 29 2.8074 -2.7478 -2.7476 2.1814 2.1814 2.7468 0.7633 0.7633 2.9163 2.9167 -0.4073 -0.4072 -1.6025 -1.6025 -3.8808 -3.8808 2.2519 2.252 3.841 2.3604 2.5245 3.9789 3.9793 2.5251 1.8952 -0.3927 -0.3926 -4.7885 -4.7884 0 -1.3914 1.3915 -1.187 1.1869 -0.0001 -0.6995 0.6995 -1.2371 1.237 -1.4073 1.4073 -0.7098 0.7097 -0.6848 0.6849 -2.1261 2.126 -0.0001 -0.0001 -2.0652 -1.4489 1.4486 2.0653 0.0002 -2.4933 2.4933 -1.2604 1.2607 1.5899 0.1019 0.1017 -0.5669 -0.5668 -1.3661 -0.4056 -0.4054 0.7885 0.7884 -0.2307 -0.2305 -0.0633 -0.0632 0.2642 0.2638 -1.1225 -1.1225 -1.4191 -2.3953 1.3911 0.6192 0.6189 1.3908 2.048 -0.2214 -0.2212 0.3946 0.3941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002997900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.1755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18342176652733295997 11132069 177 18412261731685174405 12251169 10 18409720773013656840 12382932 28 18341610434124886441 13134695 92 16199872748572455504 13140716 1 18410577240989849899 13296908 3 18273502277406303199 13538477 17 18041284369263639366 13581323 91 18334007281227780320 13705890 14 13695589953227794720 14144814 61 18408326592280160201 14289901 80 16559030506412772743 15219456 202 18060138747527860700 15536298 74 18343587338793619270 15775835 57 18408328795403340648 16945 1 18410572881434527101 17804303 29 18268149751871105238 1813 80 16951683585473075458 18186145 218 17846507997663972745 18522853 295 18409735027735928906 20361792 2 16515400759377134455 20510252 161 18201726154203404961 20559304 39 18333452032303714470 21267235 1 18336841835168606271 21501502 16 18408888446900889621 21501925 9 18335695065988928299 2255824 54 17531254958796719142 2334 1 18410578413478998357 23463225 33 18334014977772212541 23559900 14 18342745074485193070 2748010 2 18411987931567082791 474 4 16879929683792364876 495365 180 17489013847839432429 5104073 3 18410862053535958323 5374978 207 18410011048631512713 53812653 166 18273214235282399480 69090 78 18131346415099198279 7364860 26 18272373032020942190 77492 1 17676209078101471181 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 314.33 6.38 1.63 1.01 3.87 0 -0.1 0 -1.11 -0.03 -0.02 -1.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 716.075 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.9 10 0.27 11 -0.15 12 -0.15 13 0.31 14 0.31 15 0.16 16 0.16 2 -0.62 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 4 0.14 5 0.14 7 -0.14 8 -0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 cation 1 1 donor 1 2 acceptor 1 3 acceptor 6 2 3 13 14 15 16 rings 6 7 8 11 12 13 14 rings 8 1 4 5 6 7 8 9 10 rings 16 2 0 2 0 0 0 0 1 1