16124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 8 8 8 8 8 8 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 6 9 9 3 4 7 9 5 6 8 9 12 13 14 15 10 11 1 1 2 1 1 1 2 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 1.636 -1.5594 1.567 1.5609 -1.64 -2.6627 2.7877 -1.6979 0.0085 -0.0316 0.0082 2.3596 2.3523 -2.4023 -3.6137 0.0423 -0.0749 -1.4954 0.8829 1.0105 0.4453 0.3806 -1.5067 0.3155 1.3749 -0.2501 -1.8984 0.9192 0.9825 0.3133 -0.1202 -0.0471 0.3696 1.2573 1.1473 -1.1063 -1.0185 0.3747 -0.8569 -1.1344 -1.7957 0.7839 1.8357 1.7639 -0.9053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003EFC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -53.7439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.67 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18187088381524615420 12932741 1 18272647999568012541 12932764 1 18272925025354198093 20653085 51 17605268480951834341 23235687 12 17241031167646949358 24536 1 18413672426172304609 29004967 10 16950860144987851316 3248919 1 18343026579600514694 5084963 1 18265343974031885982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 157.7 3.72 1.21 1.17 0.16 0.58 -0.37 -0.41 0.57 -0.1 0.04 -0.01 -0.35 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 264.159 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 107.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 1.24 12 0.5 13 0.5 14 0.5 15 0.5 2 1.24 3 -0.77 4 -0.77 5 -0.77 6 -0.77 7 -0.7 8 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 3 4 7 anion 4 2 5 6 8 anion 9 0 0 0 0 0 0 0 1 1