2360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 10 19 10 11 12 20 12 9 11 16 8 17 18 9 10 13 14 15 12 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 10 13 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 1.4314 3.1678 -1.6693 -3.6746 -2.5377 -0.396 3.0055 1.7917 0.7938 2.2212 -1.5102 -2.6236 1.3615 1.2282 0.5108 -0.4054 3.6246 2.7681 1.7143 -4.4162 1.5508 1.2342 -1.5999 0.0272 1.4877 -0.1987 -1.4728 -0.6766 -1.0034 0.7808 -0.5765 0.4472 -0.9057 -0.8005 -2.0619 0.6924 -1.3273 -2.4642 2.4901 0.669 -1.042 0.3833 -0.6083 -0.6222 0.7193 0.7621 -0.0863 -0.2542 0.8577 -0.2463 0.0386 0.0982 -1.2366 1.8437 0.8217 1.2502 -0.8832 -0.0902 -1.0377 -0.6057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000093800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.128 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.873 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 14562825343374208891 12162725 195 18342738494363219097 12897270 3 18130790130412624722 12932764 1 17988089996701098682 13618510 140 18188218700789678004 14325111 11 18412827967114458465 14390081 3 18410576201497098289 14897335 6 18411412942630504298 15775835 57 18412833494516186089 18186145 218 18260833665718470011 19973954 147 18261684773501540034 20653085 51 18339935813670544427 20711983 171 17988929925043279085 230 275 18186522115835465800 23552423 10 18410852153146333931 305870 269 18040707074240658626 3248919 1 18334292101847014019 63268167 104 18260831496601859776 9939556 21 18413670201416499902 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 207.65 5.49 1.6 0.86 1.37 0.11 -0.02 0.93 0.43 -0.58 0.1 0.06 0.05 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 405.261 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 123.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 24 10 14 23 25 8 21 6 12 16 2 26 18 7 4 17 19 1 27 20 9 15 13 11 5 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.66 11 0.63 12 0.72 16 0.37 17 0.36 18 0.36 19 0.5 2 -0.57 20 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.33 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 1 2 10 anion 3 4 5 12 anion 12 1 0 1 0 0 0 0 1 2