4116 1 2 3 4 5 6 7 8 9 10 11 12 17 17 9 9 8 6 6 6 1 1 1 1 1 2 3 4 5 5 6 7 8 8 8 7 7 6 6 6 8 7 9 10 11 12 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 1.5212 2.348 -0.2812 -0.5778 -1.2707 -0.2689 1.0991 -2.5696 1.113 -2.859 -3.2784 -2.6109 -1.8146 0.9725 0.3042 1.4731 -0.6731 0.2391 -0.1813 -0.3199 -0.2073 0.6631 -1.0617 -0.3263 -0.0615 -0.0168 -1.3497 0.477 0.4434 0.0038 0.5146 -0.0109 1.608 0.3721 0.367 -1.1041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000101400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.7199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 10720291512515094476 16714656 1 18193277614203077112 20711978 78 18200302234942206022 21040471 1 18122625221752994296 23552423 10 18336268920669323786 23552449 11 18261667082584300866 24536 1 18194382425736054986 29004967 10 18408886273563061419 5943 1 11913672210467001917 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.96 3.05 1.5 0.83 0.79 0.41 -0.18 0.03 0.06 -0.81 0.05 0.02 -0.05 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 260.143 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.29 2 -0.29 3 -0.34 4 -0.34 5 -0.56 6 0.96 7 0.58 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 5 acceptor 8 0 0 0 0 0 0 0 1 1