2724354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 7 13 8 14 9 15 10 16 9 10 8 9 11 10 12 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 7 1 9 8 11 2 1 8 2 7 10 12 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -2.1732 0.2619 -0.6072 1.987 -1.9773 2.3015 -0.766 0.4938 -1.2016 1.6813 -0.5515 0.7885 -1.5466 0.012 -0.8748 2.7472 -1.2674 -1.9553 2.0406 0.6484 0.6621 0.1638 -0.1805 -0.9435 0.843 -0.0112 0.3648 -1.654 -1.9452 -0.9384 2.7227 1.2567 -1.1922 1.2053 0.0301 -1.2691 1.2049 0.9216 -0.7552 -0.304 0.2777 -0.1189 -1.6826 -1.0867 -2.1652 2.0432 0.6822 -1.1498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0029920200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.0609 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.566 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 10975569826046289195 16945 1 17988648531538798967 18185500 45 18338220601148127591 20511035 2 17615128780495923625 20711978 78 17387422228954954059 21040471 1 17986397684975900829 21922407 69 18192128435283567419 23552333 60 18191277452191757319 241688 4 18271517680198013609 24536 1 17532378556126162008 5084963 1 18195829374263683176 54338 74 18265881626501437128 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 190.02 2.82 1.83 1.33 0.3 0.13 -0.03 0.02 0.47 -0.33 -0.51 -0.22 0.17 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 347.659 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 122.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 2 10 3 5 4 9 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.41 10 0.66 13 0.18 14 0.18 15 0.5 16 0.5 2 -0.41 3 -0.65 4 -0.65 5 -0.57 6 -0.57 7 0.29 8 0.29 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 9 anion 3 4 6 10 anion 10 2 2 0 0 0 0 0 1 1