105089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 7 18 7 6 8 12 5 13 14 6 7 9 10 11 15 16 17 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 7 9 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.0341 -1.9162 1.7668 -1.2328 -0.442 0.9643 -1.2135 3.1075 -0.3899 0.8872 1.4551 1.8259 -2.1286 -0.7602 3.6365 3.6856 3.0818 -1.5311 1.6385 0.5066 0.3937 -1.8538 -0.667 -0.7938 0.5221 0.2537 -0.5804 -0.9235 -1.6858 0.5322 -1.8118 -2.686 -0.5972 1.1573 0.1344 2.405 0.7066 -1.051 0.1833 0.1762 0.4986 -0.1004 -0.049 -0.3644 1.5908 -1.1879 0.3098 1.1919 0.6614 0.5271 0.0772 -0.1474 -1.4524 0.349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00019A8100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.3269 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 12897270 3 17846486028721650652 137420 1 8376318054378274883 14390081 3 18342174462516045048 16714656 1 18338803410924862955 20096714 4 18122628249372628593 21040471 1 18337670798142190906 23235685 24 18410856525322496096 23552449 1 18339643472342113594 24536 1 18341894056722317042 5084963 1 17460051590376959771 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 142.94 3.32 1.47 0.8 3.06 0.26 0.08 -0.61 0.64 -0.8 -0.22 -0.24 -0.13 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 260.875 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 91.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 7 11 6 13 9 4 2 3 12 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 12 0.36 13 0.36 14 0.36 18 0.5 2 -0.57 3 -0.9 4 -0.99 5 0.33 6 0.27 7 0.66 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 1 2 7 anion 8 1 1 0 0 0 0 0 1 1