21188973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 7 7 8 9 10 10 10 2 5 9 5 6 9 6 7 10 8 11 8 12 13 14 15 16 17 1 1 2 2 1 1 2 1 1 1 1 2 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 -2.0778 -2.7425 -0.49 1.8637 -0.7342 0.837 1.5776 0.2591 -1.7792 3.2863 1.0585 2.3875 0.0279 -2.0593 3.6553 3.3905 3.9235 -0.8761 0.3439 0.7034 0.2027 -0.6589 1.1576 -1.1665 -1.6337 1.2701 0.6574 2.2206 -1.8931 -2.6918 2.3136 0.7352 1.6342 -0.0425 -0.0001 -0.0004 0.0002 -0.0003 0.0002 0 -0.0001 0.0002 0.0003 0 -0.0018 -0.0021 -0.0003 0.0003 -1.0276 0.4845 0.5512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0143516D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.1044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.322 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18411699885090020340 14325111 11 18410573989805289952 16945 1 18410574015232052966 193761 8 17690280409123740740 20871998 184 18056485186221431742 21040471 1 18410856581357349090 23235685 24 18410288125176823968 23402655 69 18268694032129374517 23552423 10 18262521373006786750 241688 4 16466993338372533450 2748010 2 18338238137409815990 29004967 10 18187653478729653937 369184 2 16225760835172871840 5084963 1 18201441427619686472 528886 8 18411132537058413465 53812653 166 18343860035078944072 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.94 3.78 1.55 0.6 0.76 0.29 0 -0.89 0 0.02 0 0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 426.199 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 109.3 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 13 1 -0.02 10 0.14 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.41 4 -0.14 5 0.14 6 -0.15 7 -0.15 8 -0.15 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 5 1 2 3 5 9 rings 6 3 4 5 6 7 8 rings 10 0 0 0 0 0 0 0 1 1