70367166 1 2 3 4 5 6 7 8 9 10 11 12 17 8 8 8 8 6 6 6 6 1 1 1 1 2 3 3 4 5 6 6 6 7 7 2 8 9 12 8 9 7 8 10 9 11 1 1 1 1 2 2 2 1 1 1 1 6 8 10 7 9 11 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -3.1847 -1.9829 3.0531 -0.9023 1.0483 -0.0276 1.2441 -0.9973 1.7493 -0.3817 1.9642 3.3742 0.7774 -0.3686 0.3912 0.4187 1.2806 -1.4024 -1.0742 -0.3363 0.3135 -2.4238 -1.8528 1.318 0.3517 0.5757 -0.1412 -1.3166 0.4641 -0.0175 0.2413 -0.3615 0.2041 0.0491 0.4725 -0.1606 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431B7BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.3176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.359 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17095530595294551011 14390081 3 18272931618107969833 20096714 4 18342733065588035922 20653085 51 17274547636457432832 21040471 1 18339919424017443770 23235685 24 18411976966452363240 29004967 10 16877666755317000971 5084963 1 18116139146647009046 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 163.61 4.04 1.26 0.83 1.23 0.15 -0.18 -1.39 0.51 -0.23 0.11 0.23 -0.05 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 310.805 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 100.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 13 10 20 14 3 22 23 19 7 12 9 4 6 8 2 11 21 24 5 17 18 16 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.06 10 0.15 11 0.15 12 0.5 2 -0.09 3 -0.65 4 -0.57 5 -0.57 6 -0.14 7 -0.14 8 0.71 9 0.71 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 4 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 5 9 anion 9 0 0 0 1 1 0 0 1 1