6251 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 8 8 8 8 8 8 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 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 7 21 8 22 9 23 10 24 11 25 12 26 8 9 13 10 14 11 15 12 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 13 1 1 8 2 7 10 14 1 1 9 3 7 11 15 1 1 10 4 8 12 16 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 24 25 26 0.5166 -0.5157 2.0667 -2.0654 4.3613 -4.3721 0.6071 -0.6047 1.9649 -1.9614 3.1762 -3.1735 0.5532 -0.5591 2.0388 -2.0253 3.201 3.19 -3.191 -3.1844 0.6781 -0.6726 1.4878 -2.0136 4.3348 -4.3698 1.3302 -1.3358 -1.0186 1.031 -0.1186 0.102 0.4748 -0.4724 -0.256 0.2601 0.6728 -0.6693 1.1123 -1.1051 -0.9551 0.9595 1.3426 1.2728 -1.33 -1.2845 0.7909 -0.801 -1.7939 0.4178 -0.6503 0.6793 -1.1366 -1.1294 1.2058 1.1961 -0.0185 -0.0138 0.0024 0.0035 -0.0037 -0.0078 -0.0496 -0.0484 0.8929 0.8973 -0.8453 -0.8487 0.8162 -0.9637 0.8242 -0.9531 -1.9291 -1.9259 1.1145 1.9492 0.7954 -0.7963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000186B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.6641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.928 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18335423460667702855 11062470 55 15574712499601305235 12932764 1 18339062861419945556 14325111 11 17989211412545896697 14993402 34 18410573998036359774 15775835 57 18411982464020967169 190213 19 18410294722436319330 20201158 50 16225765207528629336 20279233 1 15719114643011042913 20281407 28 15068623790168821256 20645477 70 17604416402110737403 22485316 2 17095237033852731682 23235685 24 17917709106260904599 23402539 116 17060333020434345565 29004967 10 17167865257530475024 5084963 1 18407760352455766633 57812782 119 15770057228628787236 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 6.63 1.1 0.94 0.03 0 -0.04 -0.01 -0.53 0 0.09 0 0 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 397.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 131.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 9 18 6 8 12 15 17 3 4 7 5 16 11 13 10 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.68 10 0.28 11 0.28 12 0.28 2 -0.68 21 0.4 22 0.4 23 0.4 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 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 1 6 acceptor 1 6 donor 12 4 4 0 0 0 0 0 1 1