385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 22 11 23 10 11 6 7 12 13 8 14 15 9 16 17 10 18 19 11 20 21 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -4.9033 4.8872 -3.8423 3.8315 0.0124 -1.2547 1.2716 -2.5315 2.5374 -3.7948 3.7865 -0.0002 0.0257 -1.2315 -1.2723 1.2655 1.2722 -2.5517 -2.5466 2.5465 2.563 -5.7263 5.7168 -0.6385 -0.6423 1.3684 1.374 -0.705 0.156 0.1631 -0.6835 -0.6921 0.1466 0.1533 -1.3594 -1.352 0.8295 0.796 0.8044 0.832 -1.2696 -1.371 -1.3312 -1.3243 -0.1067 -0.1189 0.0279 0.0129 0.024 -0.026 0.0046 -0.0132 0.0258 -0.0621 0.0158 -0.0073 -0.0024 0.8845 -0.8809 -0.8792 0.878 0.916 -0.8441 -0.9876 0.7913 -0.8742 0.9104 0.0741 0.0023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000018100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.0376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18411700988891360038 13081056 2 18410573998110491932 14123238 8 18113056047339001239 14325111 11 18410855455907216423 17834072 33 18342173414264385183 17834076 25 17385726898242130886 20645477 70 18130230350456973806 20719005 15 18410573989451810114 23402539 116 18130498673937258133 23402655 69 18272933821510634076 42788 4 18410855464423168071 77779 3 18410575084668477103 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 202.9 10.73 1.07 0.58 0.16 0.25 0 0.71 -0.04 -0.01 0 0 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 378.704 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 126.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 63 29 4 72 8 71 9 7 75 38 59 51 57 47 68 30 32 17 61 64 70 36 11 14 15 62 40 2 76 74 43 25 46 23 16 49 34 58 65 19 13 5 50 54 60 69 3 67 28 66 73 27 10 77 55 6 24 12 39 20 21 45 37 22 44 48 56 26 18 52 31 35 41 53 33 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.65 10 0.66 11 0.66 2 -0.65 22 0.5 23 0.5 3 -0.57 4 -0.57 8 0.06 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 10 anion 3 2 4 11 anion 5 5 6 7 8 9 hydrophobe 11 0 0 0 0 0 0 0 1 1