70637110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 8 25 8 4 5 6 8 5 7 15 16 17 9 18 19 10 11 20 21 22 12 23 13 24 14 26 14 27 28 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 4 6 5 8 2 1 4 3 7 5 15 2 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 25 26 27 28 -2.0815 -0.8028 -1.6211 -0.4133 -1.1159 -2.8809 0.9517 -1.4484 -3.014 1.3743 1.807 2.6524 3.085 3.5077 -0.5567 -1.6777 -0.6918 -2.9436 -3.742 -3.0783 -3.9219 -2.1593 0.7176 1.5158 -1.9629 2.9818 3.7532 4.5033 -1.0806 0.7966 -0.3283 -0.3273 -1.6165 0.2193 -0.093 -0.1298 1.707 1.2048 -1.1712 1.4246 -0.9517 0.3462 0.0388 -2.0848 -2.3411 -0.0053 -0.2788 1.979 2.0729 2.2393 2.0528 -2.1908 -0.943 2.4352 -1.7906 0.5172 1.8907 1.6286 -0.2948 -1.1854 -0.8753 -0.8885 -0.6365 1.1622 -0.7023 -0.349 -0.4101 0.165 0.104 0.3915 -2.2011 -1.6771 -0.1899 -1.9611 -0.4256 0.3562 -1.1927 -1.1328 -0.5256 -0.6443 2.8546 0.3879 0.2757 0.7905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435D63600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.5936 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12202030 40 17168147832209003682 12423570 1 8157389629921428789 124424 183 18188201014425121606 12491281 212 18337386041858296317 12932764 1 18340496672017025532 13024252 1 17530959220164923351 13571099 22 18130783417621444950 13581323 91 15430036547720983317 15775835 57 18201438129243214612 16945 1 17917159342152455158 18186145 218 18130505219715454149 19422 9 11963678763702148077 20524608 308 17530684312140571331 20653085 51 18410854318015196333 20715346 28 18335431170255480950 228727 97 16128369346770148607 23402539 116 18114173151843801535 23419403 2 15728387130022620927 276578 36 16154546450763573381 305870 269 17170381910987430461 3248919 1 17386000723723721750 369184 2 18412824719892524319 5084963 1 17274823485005945150 57426455 114 17458620099262472025 63268167 104 18272368689708460592 69090 78 18336253592437277991 74978 22 18272934938175666614 8030462 33 16415765223545046550 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 276.37 5.22 1.57 1.35 1.69 0.12 0.65 1.12 -0.08 -0.05 -0.19 -0.99 -0.12 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 584.544 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.7 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 0.1 17 0.1 2 -0.57 23 0.15 24 0.15 25 0.5 26 0.15 27 0.15 28 0.15 3 -0.09 4 -0.07 5 -0.2 6 0.09 7 -0.03 8 0.72 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 9 hydrophobe 3 1 2 8 anion 6 7 10 11 12 13 14 rings 14 2 2 0 0 0 0 0 1 1