364842 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 30 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 8 8 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 13 7 6 7 8 6 9 7 9 10 12 13 14 11 15 20 16 24 21 22 23 17 18 25 16 26 27 19 28 19 29 30 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 22 23 24 25 26 27 28 29 30 1.6552 -0.1203 0.3805 -1.4077 -1.9173 -0.1421 -0.4721 1.7951 -2.3216 -2.8596 -3.6875 0.7765 2.5006 2.4455 -4.217 -4.6313 3.873 3.8181 4.5319 -2.5573 1.5103 1.304 0.2065 -4.0256 1.8994 -4.951 -5.6885 4.4464 4.3311 5.6005 0.0321 -2.0677 0.2341 1.7984 -0.5916 1.5293 -0.8903 -0.0194 0.7409 -1.6268 1.0294 2.7251 -0.1361 -0.1461 -1.3257 0.0015 -0.3828 -0.3929 -0.5112 -2.6686 2.7359 2.6682 3.6582 2.0612 -0.0556 -2.1259 0.237 -0.4778 -0.4927 -0.7033 -2.6851 0.2045 0.208 0.082 0.1203 0.1802 0.2017 0.1987 0.039 0.0993 -0.0637 0.3278 -0.9938 1.4216 -0.0028 -0.0854 -0.9635 1.4518 0.2593 0.1585 -0.4823 1.2839 0.2956 -0.124 2.3569 -0.0195 -0.1648 -1.8821 2.4038 0.2831 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005912A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.0605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.4 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18187081763207079699 11132069 177 18412261714325911803 11543360 7 15864354700613215603 12236239 1 17749108868498514626 12403814 3 17458344100960005213 13134695 92 15791734100818914598 13140716 1 18339081613801074289 13538477 17 17967819383278281674 13862211 1 18410567405821223195 14115302 16 17894635884785251603 14252887 29 17561090193509396070 14289901 80 15410613657863395307 14386348 63 17989210330177338526 15196674 1 18410571833789762281 15375358 24 17918273130188200117 15536298 74 18269833275708236737 15848700 24 18272365390735753429 16752209 62 18334575720033432907 16945 1 18411421683405994377 17804303 29 18410009966273529673 19141452 34 17704070733394776887 200 152 16732699428744960800 20028762 73 18058167422471084591 20233049 118 18261112980263242868 20279233 1 17775288257061152183 20344682 1 17704355455308526564 204376 136 15769483331310195646 20600515 1 18342175578870191904 20645476 183 17458919235213710923 20905425 154 18054792780170477158 21033648 29 17059762356598147099 21267235 1 18410016559190981203 22854114 59 16343981412091874338 232386 152 18408041835663598941 2334 1 18122342647539228793 23366157 5 17898286357900406116 23402539 116 18343293760725805550 23532345 42 18272085015545016176 23557571 272 18058740100007634852 23559900 14 18342743966847984246 2748010 2 18193553587585358825 296302 2 15554445219062469491 3286 77 18261667194585500079 335352 9 18411135823510417221 4340502 62 15051732019049087519 43471831 8 18263075526835973026 474 4 13685140229626270586 5104073 3 18340209721495024937 5902787 121 18410571829114980393 69090 78 17275096249836660303 7364860 26 18127692853471054584 7495541 125 17749682899583571977 77492 1 17676492713874045056 81228 2 17985288299234532096 8272917 22 14692584186160720845 9709674 26 18122341547911420163 9981440 41 16595929236326316100 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 381.12 8.26 1.86 1.46 2.04 0.84 1.01 -2.23 -0.56 0.94 -0.25 -1.88 -0.08 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 826.585 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.11 10 -0.15 11 -0.15 12 0.06 13 0.11 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.24 30 0.15 4 -0.63 5 0.09 6 0.45 7 0.54 8 0.12 9 0.18 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 5 1 1 hydrophobe 1 2 acceptor 6 3 4 5 6 7 9 rings 6 5 9 10 11 15 16 rings 6 8 13 14 17 18 19 rings 19 0 0 0 0 0 0 0 1 1