1576 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 4 3 9 17 4 5 13 6 14 15 16 7 8 10 18 11 19 20 21 22 12 23 12 24 25 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 3 2 4 5 13 3 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 1.2112 3.0743 1.8344 0.8051 2.111 -0.6158 -1.1477 -1.447 2.8372 -2.5108 -2.8099 -3.3419 1.4483 2.5495 2.8141 1.2081 3.7616 -0.5406 -1.0507 3.8027 2.3602 2.2497 -2.9252 -3.457 -4.4029 1.1109 0.0732 -0.6811 0.239 -1.9073 0.1097 -1.1315 1.2271 1.2497 -1.2553 1.1034 -0.1378 -0.9976 -1.6214 -2.5832 -2.4784 -0.5246 -2.0246 2.2037 1.7089 0.9929 2.0258 -2.2209 1.9736 -0.2339 -1.266 0.4166 0.2238 -0.4681 -0.6362 -0.1875 0.162 -0.2675 1.2374 0.4315 0.0023 0.3518 1.2 -1.6002 -0.1367 -0.8642 0.8753 0.247 -0.5333 1.4767 2.1895 0.74 0.7061 -0.0584 0.5626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000062800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.5579 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 10608611 8 18341608183461978401 10857977 72 18261107495621654353 12251169 10 18261942029579752952 12326174 3 16845302609410933094 12382932 28 18408882962095796985 12696612 119 18113901597561211828 12932764 1 17988929976297816415 14144814 61 18186805768307698481 14325111 11 18339080393655743877 15219456 202 18343300340663117122 15775835 57 17846497066676850782 16945 1 18337118972328146071 17804303 29 18195252122143395998 20201158 50 18413387622559139835 20361792 2 16081083779433142430 20528008 55 18341041982523989721 20559304 39 18261124014076599757 20645464 45 18412539890572696715 20711985 327 17313099765654905316 20715346 28 18409729525998769951 20871998 184 18270684293719233495 21501925 9 18187363293939068547 23552423 10 18040726882666789719 2748010 2 18335423400770373431 3248919 1 18186523232590194791 369184 2 17989204828725041795 5084963 1 18335994055894961085 7364860 26 18337403732897166948 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.1 5.29 1.67 0.94 0.31 0.33 -0.01 -0.3 1.23 -0.4 -0.05 -0.47 -0.2 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 481.554 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 8 6 18 22 5 21 4 7 13 19 17 9 14 2 3 15 11 20 12 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.15 11 -0.15 12 -0.15 17 0.36 18 0.15 19 0.15 2 -0.9 23 0.15 24 0.15 25 0.15 3 0.33 4 0.42 6 0.09 7 -0.15 8 -0.15 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 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 6 7 8 10 11 12 rings 12 1 0 1 0 0 0 0 1 2