827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 6 18 7 19 8 20 9 21 10 22 7 8 11 9 12 10 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 6 9 12 3 1 8 3 6 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 21 22 -0.4867 -1.1271 2.2513 -2.5394 2.1648 -0.0244 -1.0961 1.372 -2.5115 1.9972 0.0388 -0.8017 1.3214 -3.2136 -2.879 1.3936 2.993 -0.5408 -1.7583 1.8405 -2.2305 2.5734 1.5384 0.7807 1.046 -1.208 -1.7497 0.3003 -0.16 0.5031 -0.2738 -0.777 -0.4015 -1.1327 1.249 -0.6048 0.6909 -1.2046 -0.5536 2.1836 0.4466 1.8584 -2.0617 -2.5296 0.9476 -1.6938 0.7586 1.0219 0.2387 0.3942 -0.6125 -0.2243 -0.0503 -0.78 1.2329 -1.0216 -1.0259 -0.8236 0.3144 -1.5855 -1.1784 0.2217 -2.3538 1.1007 0.6736 -0.174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000033B00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.9188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 17313108561447409495 14390081 3 11383840341996363475 15310529 11 18040719138761601582 20201158 50 18335417980231768234 20711978 78 18060142020214001062 21061003 4 18269832171949114472 23235687 12 17749104538633559581 23552333 60 17775570848908513122 23552423 10 18411145722724147572 29004967 10 18341612671739537617 5084963 1 17968384450581936606 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 176.45 3.6 1.41 1.15 0.41 0.08 -0.31 1.19 0.5 -0.53 0.37 0.38 -0.11 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 326.958 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 110.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 6 16 60 28 46 18 52 62 4 50 37 11 59 40 48 39 7 53 19 27 57 9 54 61 21 30 47 23 8 33 5 49 51 10 14 36 24 41 45 3 44 12 35 15 56 55 1 34 43 2 31 42 58 13 29 38 25 17 20 26 22 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.68 10 0.28 18 0.4 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.4 3 -0.68 4 -0.68 5 -0.68 6 0.28 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 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 10 2 0 2 0 0 0 0 1 1