22031 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 29 7 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 23 24 3 5 6 4 7 13 8 9 14 15 16 17 18 19 20 21 22 10 25 11 26 12 27 12 28 29 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 2 4 7 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 26 27 28 29 3.3164 1.9546 0.9239 -0.5386 1.8637 1.8143 1.2065 -1.1402 -1.2057 -2.4762 -2.5418 -3.1769 1.0458 2.6249 2.0092 0.8905 0.8972 2.6415 1.8227 2.1596 1.2747 0.4405 4.0077 3.4478 -0.6149 -0.7454 -2.9723 -3.0864 -4.2171 -0.0125 0.3269 -0.4051 -0.1711 -0.0885 1.8587 -1.9096 1.0058 -1.1449 1.2198 -0.931 0.2514 0.0157 0.419 -1.1659 0.1727 2.2159 2.3651 2.2006 -2.0626 -2.4494 -2.3916 0.4829 0.3079 1.7591 -2.0659 2.1383 -1.6822 0.418 -0.2473 0.2089 -0.7241 -0.3534 1.686 0.1116 -0.9062 -0.7417 0.3568 -0.4026 0.6958 0.3162 -1.7353 2.2913 1.8175 2.1153 0.5901 0.6254 -0.9296 -1.4252 0.0432 -1.5254 0.3148 -1.2063 -1.3198 0.694 -0.7022 1.2604 0.5805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000560F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.9368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18261115201088291409 11031198 65 17846786195295702668 12251169 10 18261105305067053152 12326174 3 17345766165790136982 124424 183 18188761756580762250 12524768 44 18335143098404013597 12696612 119 18260550068854082260 12932764 1 17603579733801390085 13839132 238 18263645069748244661 14648413 74 18410578379077406100 15219456 202 18340211786535828815 15775835 57 17676205728132735305 16945 1 18409720764191607071 17990270 104 18409731750702132492 19973954 147 18341337690980348597 20201158 50 18412827958408524767 20361792 2 13190607322285501610 20645464 45 18408888408409779119 20653085 51 13901642881996279483 20871998 184 18266467696670338975 21028194 46 18131348647928148112 22445834 79 17168414983078989473 230 275 18060412499979390832 23235685 24 18343015584241805928 23388829 49 17475233973725416831 23552423 10 17314235638444160613 2748010 2 18266737059438283540 369184 2 17749099007079523121 5084963 1 17774717687914758590 81228 2 17195706206153495894 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.97 4.6 1.64 1.11 0.68 0 0.3 -0.64 0.65 -0.23 -0.28 -0.37 0.16 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 490.444 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 3 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.99 10 -0.15 11 -0.15 12 -0.15 2 0.27 23 0.36 24 0.36 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 4 -0.14 8 -0.15 9 -0.15 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 5 1 1 cation 1 1 donor 1 7 hydrophobe 3 2 5 6 hydrophobe 6 4 8 9 10 11 12 rings 12 1 0 1 0 0 0 0 1 1