10349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 16 9 17 8 9 6 7 8 10 9 11 12 13 14 15 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 5 6 7 8 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.8134 2.8559 -2.1524 2.3106 -0.5074 0.5854 -0.3763 -1.8843 1.9818 -0.4207 0.4519 0.5038 -1.1961 0.5617 -0.4184 -3.7016 3.7746 -0.6284 0.9769 1.3512 -1.041 -0.4234 0.6437 -1.1622 0.2158 0.0674 -1.1431 1.1823 1.3786 -1.8778 -1.7214 -0.4658 -0.2138 0.6332 0.6444 -0.2995 -0.246 0.5988 0.0445 0.2138 -1.2853 0.1251 0.2041 0.8685 1.1592 -0.5974 -1.4133 -1.3496 -2.1303 0.6849 -0.3113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000286D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.2394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 18130782395297915472 14325111 11 18409167696984418033 14390081 3 18410571816414896096 15310529 11 18334856138495596480 16714656 1 18202566210819220821 20645464 45 16773783840484672658 21040471 1 17846775200321947094 23235685 24 17131843083076651416 23552423 10 18114180787583659514 29004967 10 17603302665619341728 3248919 1 17895184515401954784 369184 2 18186516596781235465 5084963 1 18412825785144497689 5460574 1 10159704589938772808 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 161.74 3.99 1.22 0.87 0.55 0.08 0.1 -0.63 -0.55 -0.09 0.26 -0.06 0.23 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 307.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 99.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 12 7 14 6 10 2 11 4 3 13 8 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 10 1 -0.65 16 0.5 17 0.5 2 -0.65 3 -0.57 4 -0.57 5 0.06 6 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 hydrophobe 3 1 3 8 anion 3 2 4 9 anion 9 1 0 1 0 0 0 0 1 1