8445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 5 10 4 17 18 6 7 9 5 6 8 11 8 12 13 14 15 16 19 20 21 1 1 1 1 1 2 1 1 2 1 1 1 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 19 20 21 2.2962 0.7366 -1.8447 0.1441 0.9361 -1.2463 -1.0526 0.3378 -3.3312 3.0241 -1.865 -1.5079 0.8866 -3.7939 -3.6542 -3.708 0.1561 1.7442 2.8391 2.8393 4.0884 -0.0514 -2.3934 0.2601 -1.1117 0.0364 -0.9999 1.4083 1.2965 0.3804 1.1747 -1.8946 2.3953 2.2317 -0.4496 1.3047 0.3797 -3.2213 -2.4811 1.7552 1.7545 0.9167 0.0004 -0.0003 0.0001 0.0001 -0.0001 0.0002 -0.0001 -0.0002 0 0 -0.0015 -0.0021 -0.0007 0.5449 0.4909 -1.0277 0.0009 0.0006 0.9102 -0.9108 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020FD00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.2203 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 10219947 1 18334577949311486849 12897270 3 18410575050398461621 13380535 76 18408319995168526947 14325111 11 18410575106143411008 161256 15 18194690262958342927 16945 1 18410575063388812933 193761 8 17906453216701574597 20645476 183 17750813214527118198 20871998 184 17911809277396147750 21040471 1 18338797939215499652 23235685 24 18409443704546992521 23402655 69 18268131090950523629 23552423 10 18120096082847461679 241688 4 17472981696732330035 2748010 2 18122062267399279469 29004967 10 18261401009607999585 369184 2 17894622690856708440 5084963 1 18202283576343804064 528862 383 18261385598906807811 528886 8 18411132571528993097 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.94 3.92 1.84 0.6 0.04 0.85 0 -1.42 0 -0.42 0 0.03 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 401.239 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.36 10 0.28 11 0.15 12 0.15 13 0.15 17 0.4 18 0.4 2 -0.9 3 -0.14 4 0.1 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 1 2 donor 6 3 4 5 6 7 8 rings 10 0 0 0 0 0 0 0 1 1