65106 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 31 32 33 34 35 36 37 38 39 40 7 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 23 24 7 8 11 13 31 12 14 32 21 22 6 7 25 26 8 27 28 9 10 11 29 12 30 15 16 17 19 18 20 17 33 18 34 35 36 21 37 22 38 23 24 24 39 40 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 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 31 32 33 34 35 36 37 38 39 40 1.5655 -1.3271 1.3357 -1.5562 2.8573 3.7826 1.5209 2.8886 0.3026 3.3999 -0.9258 2.7023 -2.6918 0.9484 -2.1596 3.1883 -3.2035 2.0963 -3.4522 -0.3982 -2.8251 -1.4903 -3.7192 -2.8393 3.0461 2.9106 4.122 4.6563 0.4538 4.4845 -0.6898 0.7095 -2.2173 4.2281 -4.2463 2.1407 -4.5355 -0.5394 -4.7911 -3.0944 1.2934 1.5963 -1.6526 -1.2597 3.2749 2.1317 2.587 0.9319 3.4318 -0.3071 2.9042 -1.5338 1.4648 -2.9691 3.678 -2.802 2.8272 -3.6962 0.3642 -3.4036 -0.9735 -2.6277 -2.1294 -3.1307 3.6559 4.0943 2.2193 2.1065 4.5057 -0.3958 0.8171 -0.8884 4.7537 -3.0565 3.0994 -4.7647 0.4232 -4.4819 -2.1508 -4.1758 0.0938 -0.033 0.0848 -0.0093 -0.0242 0.3295 0.0101 0.1721 -0.0756 0.0981 -0.0853 -0.055 -0.0606 -0.0682 -0.1553 -0.3158 -0.1384 -0.3221 -0.0259 0.0631 0.0444 0.0873 0.1808 0.2047 -1.0331 0.6976 1.3678 -0.3291 -0.1257 0.1513 0.0213 0.2979 -0.209 -0.4718 -0.1772 -0.4854 -0.049 0.1258 0.2438 0.2954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.2804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18337953492816202248 10693767 8 17984387834620421613 10967382 1 17906171011617028595 1100329 8 18050568443421268331 11513181 2 18130786745994682046 12038231 1 18338516318099079173 12539773 59 17054449735561969055 12553582 1 17834390507515820221 12645989 146 17910963762103803998 12838862 33 17763725990536746905 12838863 1 17836336600363991334 13122387 1 18410856576824933524 13140716 1 18410292467235649786 13402501 40 18050004698920061267 1361 2 17977660906069774849 138480 1 17906732492844816844 14114207 22 15586181342477441913 14114211 80 17551535248585675229 14117953 113 18051409861948166085 14251757 5 17763487023052260806 14765038 42 17337884725019404768 14784336 7 17626081080899844905 14790565 3 17760943131013089709 14931854 50 17329710916427816998 14940714 1 9269809356403113989 15320467 1 18410575123317784588 15328829 1 17198561608694030663 15403338 16 17172602030637375979 15927050 60 18413110537624782621 17093844 170 18267577077848033816 19319366 153 16958151247532036368 19930381 70 18122061176630930827 20764821 26 18337673005597132028 20775438 99 17764820902766123039 20905425 154 18341338867616622294 21796203 349 17402651483413082920 21857420 4 14656179103142329061 22113638 7 17906164049448694191 23559900 14 18340197489101825544 238918 7 18129089199574274312 3014063 31 18410572911826475655 3882209 13 17905563870793448471 5309563 4 17976544141389344955 6433294 58 18411139095642565192 653340 110 18269264845614208624 9709674 26 18340202994753559133 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.98 6.73 6.67 0.63 0.12 0.07 0 0.17 0.27 0.07 -0.37 0.03 -0.02 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.609 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.62 10 -0.11 11 0.1 12 -0.2 13 0.1 14 -0.2 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.6 20 -0.11 21 0.42 22 0.17 23 -0.14 24 -0.15 29 0.15 3 0.03 30 0.15 31 0.4 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 0.06 6 0.14 7 0.37 8 0.03 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 5 1 5 6 7 8 rings 5 2 11 13 15 17 rings 5 3 12 14 16 18 rings 5 4 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 4