11163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 7 9 17 9 6 7 12 8 15 16 9 10 11 8 13 14 2 1 1 2 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 1.1192 -1.698 -3.2962 0.1194 3.5584 -1.1505 1.1558 2.354 -2.162 -0.9953 -1.5383 0.2322 2.235 2.4304 3.6446 3.4912 -2.3743 -0.9807 1.232 -0.3376 0.0665 0.017 -0.6217 -0.1725 0.7121 0.085 -1.629 -0.6729 0.7805 1.6486 0.9444 -0.8687 -0.2124 1.6726 0.935 0.5903 0.2304 -0.8809 0.1638 -0.8231 0.0097 -0.2674 0.0422 -0.4254 -1.8442 -1.5946 0.2858 -1.3339 -0.3332 1.1546 1.1478 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B9B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.7042 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 16732986439976662214 10857977 72 17846214501374467963 11062470 55 8646772187941022678 12932764 1 16558458725679517390 14390081 3 17632576050085572680 16714656 1 17561083626588783429 20201158 50 14923941249766332697 21293036 1 14045740443494651892 29004967 10 16588025692814497541 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 157.65 4.9 0.93 0.85 0.86 0.15 0 0.38 0.5 -0.19 0.07 0.06 -0.12 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 296.197 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 6 7 3 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.57 12 0.37 15 0.36 16 0.36 17 0.5 2 -0.65 3 -0.57 4 -0.73 5 -0.99 6 0.36 7 0.57 8 0.33 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 2 3 9 anion 9 0 0 0 0 0 0 0 1 2