86079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 5 7 8 16 8 5 6 9 10 8 11 7 12 13 14 15 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 4 8 11 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.7653 2.1875 1.5208 -0.7079 0.066 -1.6562 -1.9569 1.312 -0.0934 -1.286 0.3334 -2.553 -1.1418 -2.7613 -2.2319 3.0121 1.0005 -0.882 1.1892 -1.3215 -0.1597 -0.6318 0.6551 0.1503 -2.0804 -1.8168 -0.3208 -1.2146 -0.4135 0.5164 1.4716 -0.698 -0.6445 -0.037 0.6424 -0.1424 -0.7355 0.809 0.0744 0.0336 0.3498 -0.9321 -1.7847 1.0345 1.7522 -0.656 0.7478 0.4615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001503F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.9237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.438 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 10513451367970608759 18185500 45 17546730812184900623 20096714 4 18131913775456420640 21040471 1 18261958444691485517 23552423 10 17895199925808189118 24536 1 17749665306790911302 29004967 10 17677899117667669681 369184 2 14333117551257444822 5084963 1 18260553290290180389 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.03 2.57 1.26 0.83 0.48 0.07 -0.01 -0.02 -0.46 -0.04 -0.02 -0.1 -0.03 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 294.024 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.56 16 0.5 2 -0.65 3 -0.57 5 0.34 7 0.28 8 0.66 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 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 8 anion 5 1 4 5 6 7 rings 8 1 0 1 0 0 0 0 1 1