338258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 12 13 13 15 15 16 16 17 10 11 14 10 14 21 11 14 22 9 10 11 9 12 13 18 15 19 16 20 17 23 17 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -5.5121 2.5522 -0.008 4.5959 3.5569 2.2948 1.1557 -1.3406 0.0248 2.4586 1.0607 -1.9814 -1.9638 3.5562 -3.2763 -3.2585 -3.9149 0.0539 -1.4947 -1.4633 4.4695 2.2766 -3.7755 -3.7437 0.9286 -2.5104 1.5153 1.6163 -0.4381 1.5464 -0.5715 -0.7429 -1.2906 -1.2865 0.9115 -0.5194 -0.4601 0.9551 -0.0007 0.0587 0.2883 -2.3781 -0.7406 -0.6351 -0.8854 2.5626 0.1734 0.2792 0.0046 -0.0149 0.0122 0.0129 -0.0029 0.0103 -0.0035 -0.0056 -0.0091 -0.0082 0.0066 1.2036 -1.2116 0.0069 1.2066 -1.2085 0.0007 -0.0154 2.1499 -2.1604 -0.0055 0.0176 2.1564 -2.1558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005295200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.1396 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18411134749314879830 11471102 20 18410573985473224054 11543360 7 15482393174475910792 12236239 1 17775284954626751895 13581323 91 14851601085577250979 14993402 34 17489870448927950133 15219456 202 18114183042399252779 15342168 16 18262243325487773325 15375358 24 18186800296387507696 15653759 3 17167582704469357377 15775835 57 18202283623720287157 16945 1 18410855477777555366 17834072 33 18343298189259093855 1813 80 17699582337872928958 18186145 218 18409167696942402110 18785283 64 17533234174116250925 19049666 15 17677604255336172903 19784866 34 18340202016002129960 200 152 18059851766186779173 20279233 1 17967253104572179635 20645476 183 17703502285883002559 20645477 56 17894348886976256223 20645477 70 18340485573521359062 22854114 59 18114183042789467459 23048698 100 18202004300427350203 23402539 116 15051739664286066041 23402655 69 18273213097295329629 23557571 272 16733264551851666182 23559900 14 17168432558286254498 25 1 18408881867042711982 2838139 119 18050844417558664797 296302 2 18333731337984343529 34934 24 18413103987424719842 4072396 5 18337658768534868104 474 4 18339924925823187672 5104073 3 18335980943117370099 602551 16 16153720867796694073 77492 1 17704070677222448559 8272917 22 18342460292199457335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 324.15 9.03 1.7 0.96 3.1 0.24 0 -3.24 0.04 -1.92 0 0.97 0.1 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 694.518 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 178.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.18 10 0.62 11 0.62 12 -0.15 13 -0.15 14 0.69 15 -0.15 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.37 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.03 8 0.03 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 anion 6 5 6 7 10 11 14 rings 6 8 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 5