64950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 6 6 7 8 8 9 9 9 10 5 5 9 13 7 10 5 6 7 8 11 12 10 14 15 16 17 18 2 1 1 1 1 2 1 1 2 2 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 17 18 1.7932 2.1461 -1.9795 -0.1075 1.3285 -0.9767 -0.6542 -2.3468 3.5902 -2.7934 -0.6052 -0.052 1.7293 -3.0431 3.9784 3.9158 3.9494 -3.8526 -1.4754 0.7247 1.3694 -0.154 -0.3638 -1.2112 1.1058 -0.9797 0.6671 0.317 -2.2204 1.9803 1.5894 -1.7883 1.6578 0.3831 -0.0683 0.5503 0.4166 -0.2252 0.1832 0.0429 0.1039 -0.2022 0.2272 -0.2549 -0.2344 -0.0572 -0.3583 0.4503 -0.5533 -0.4457 0.0128 -1.2381 0.4897 -0.0888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FDB600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.2459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18412544348790876500 12932764 1 17632850945135527522 13024252 1 17967252035409996999 14325111 11 18411419488234522900 14390081 3 18413387652782153376 15775835 57 18410017606514115824 16945 1 18339917220683195297 20871998 184 18059298785153613415 21040471 1 18199182889207938139 23552423 10 18336262323615608699 29004967 10 16008750186543919607 369184 2 15936403459602644233 5084963 1 18127684933582437555 7364860 26 18270679749775631486 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 189.96 4.72 1.42 0.63 2.76 0.08 0.01 -0.75 0.43 -0.27 -0.08 0.02 0.02 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 390.658 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 109.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 10 0.16 11 0.15 12 0.15 13 0.37 14 0.15 18 0.15 2 -0.73 3 -0.62 4 0.09 5 0.54 6 -0.15 7 0.16 8 -0.15 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 donor 1 3 acceptor 6 3 4 6 7 8 10 rings 10 0 0 0 0 0 0 0 1 2