54469512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 7 7 8 5 9 6 7 10 8 11 12 13 14 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 7 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.8034 2.0163 -3.3454 1.302 0.3405 -1.0571 0.7638 -2.132 1.3086 0.3573 -1.0672 -1.3336 0.1081 -2.179 -1.9789 2.1015 0.3637 1.5297 1.5339 1.319 0.0173 -1.0735 -0.2976 -0.5121 1.1579 0.2771 -2.4221 -0.5776 -0.2484 -1.5717 1.8419 -0.0022 1.3558 -2.9493 -2.9245 -2.4814 -1.0758 0.7208 -0.0823 -0.3843 0.3275 -0.263 0.2273 0.4709 0.0589 1.3886 -1.3281 -0.2391 0.77 1.5275 0.3957 -0.4795 -0.162 1.1292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033F238800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.8505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20653091 64 18340497668344125179 21040471 1 18051134988431218904 23552423 10 18411140247026057983 23552449 1 17475510573861576746 23552449 11 18341609257398903251 29004967 10 18262807250251122979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 157.53 3.14 1.99 0.78 3.08 0.4 -0.05 0.52 0.21 -1.73 -0.06 -0.1 -0.2 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 290.4 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 100.2 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 2 49 14 50 44 58 36 43 53 68 35 64 60 70 54 10 45 4 32 3 9 57 33 13 63 71 48 66 25 15 65 41 52 21 37 34 7 39 1 51 42 72 55 8 46 59 38 56 62 11 22 47 69 6 19 61 17 28 40 30 67 5 27 31 16 12 18 29 20 23 24 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.34 2 -0.34 3 -0.34 4 -0.56 5 0.28 7 0.68 8 0.34 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 1 1 4 acceptor 9 1 0 1 0 0 0 0 1 1