157857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 9 9 9 9 9 9 8 8 8 8 7 6 6 1 1 1 1 1 2 2 2 2 3 4 5 6 7 8 13 9 10 13 14 11 12 13 15 14 14 14 15 15 15 16 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -1.4918 1.492 -2.5414 -3.835 -2.1845 3.8344 2.544 2.1823 -1.459 -1.8646 1.8646 1.459 0 -2.5513 2.5514 0 -0.7822 -0.7823 1.2459 0.2832 1.5458 0.2839 1.2437 1.5474 -1.2834 -1.6348 -1.635 -1.2834 -0.0052 0.6281 0.6282 0.4984 0.0044 0.0044 -1.2225 0.2467 0.9103 0.2502 -1.2235 0.9079 1.364 -1.1067 -1.1066 1.364 -0.3594 -0.0165 -0.0166 -1.2569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000268A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -1.8007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.409 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 18272660042746013758 12897270 3 17988924517394350470 12932764 1 18041564628891088887 13764800 53 18114758121524876251 15775835 57 18409448093850503808 170605 34 18408044013407229218 18186145 218 18190745237161170357 20201158 50 18343302556702711600 20645464 45 18187086143778251011 20653085 51 18057333790497283139 21028194 46 18408601478555629144 230 275 18186799162626904724 305870 269 17749660792801635810 3248919 1 18130777911352181807 7364860 26 18339077060756432170 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 244.29 5.59 1.69 1.18 0 0.06 0.02 -1.78 -0.12 0 -0.05 0 0.17 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 463.001 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 150.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.33 10 -0.65 11 -0.65 12 -0.65 13 -0.7 14 1.13 15 1.13 16 0.42 2 1.33 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 9 acceptor 15 0 0 0 0 0 0 0 1 1