144703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 7 7 7 7 7 7 6 6 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 2 11 13 12 14 7 11 8 12 9 11 10 12 9 15 10 16 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.542 -0.542 2.0533 -2.0519 2.7728 -2.7721 3.3354 -3.3336 3.8043 -3.8029 1.7432 -1.7485 0.4129 -0.414 3.9168 -3.9143 0.4102 -0.4099 -1.0324 1.032 0.9826 -0.9827 -0.7696 0.7689 0.4136 -0.4141 0.0941 -0.0926 1.2964 -1.2949 -1.4274 1.4264 0.7877 0.7912 -0.4035 -0.4027 0.3383 0.3389 -0.6934 -0.6942 -0.2734 -0.2744 0.2433 0.2422 1.269 1.2749 -1.2017 -1.2035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002353F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.4242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 32.045 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18410573972266562353 12932764 1 18260265239586697067 14325111 11 18335137583333696043 15775835 57 16225761913167406669 18186145 218 18409452453310783760 190213 19 15841834451501874318 20201158 50 18343023280833775850 20279233 1 18410855473087098754 20361792 2 15841544171979597657 20645477 70 18130225956330734167 21293036 1 18342458157573973442 22169311 14 9511462220989528478 22485316 2 16774074072635793135 23402539 116 18040704892518383414 23402655 69 18343300344768362388 93112 12 18410573993741385781 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 197.14 7.15 1 0.78 0.01 0 -0.03 0 1.59 0 0.07 0 0 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 416.635 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 108.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 6 7 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.48 10 -0.42 11 0.6 12 0.6 13 0.4 14 0.4 15 0.27 16 0.27 2 -0.48 3 -0.71 4 -0.71 5 -0.23 6 -0.23 7 0.57 8 0.57 9 -0.42 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 6 1 1 donor 1 2 donor 4 1 3 5 11 cation 4 2 4 6 12 cation 5 3 5 7 9 11 rings 5 4 6 8 10 12 rings 12 0 0 0 0 0 0 0 1 14