44825349 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 15 15 17 17 18 18 19 19 19 19 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 29 29 30 20 30 16 24 16 28 10 14 21 28 51 8 9 31 32 10 12 11 33 34 11 15 13 16 14 17 18 20 35 22 36 23 37 21 25 26 38 27 39 40 23 41 42 28 43 44 45 46 47 48 49 50 29 52 30 53 54 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 11 9 10 15 35 20 2 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 4.9046 -2.0566 -1.4571 -3.8406 2.7981 -5.6154 0.7026 1.0035 2.0568 2.2734 2.965 0.1862 0.6837 2.0062 4.1755 -1.1632 -0.1029 2.4838 -7.3049 5.047 -6.6539 0.4044 1.6979 -3.4191 -8.3614 -7.9353 6.0167 -4.2879 6.6509 6.1419 -0.0548 0.3629 2.4731 1.9327 4.58 -1.1185 3.4936 -6.5317 -6.2216 -7.3956 -0.2078 2.0998 -3.7893 -3.4808 -9.1697 -7.9158 -8.8012 -7.1831 -8.6849 -8.431 -5.8813 6.2639 7.4399 6.4373 -0.9614 -0.246 0.1017 -0.7852 0.4393 -0.9081 -2.3285 -0.9046 -3.032 -0.7309 -2.0139 0.2001 1.4494 1.5246 -2.2461 0.0212 2.6087 2.7703 0.0813 -1.2452 -1.1929 3.8408 3.9212 -0.4418 -0.2368 0.8816 -0.4552 -0.7277 0.3945 0.2215 -2.7274 -2.4507 -3.3443 -3.9246 -3.2549 2.5802 2.8613 0.7056 -1.7767 -1.8236 4.7343 4.8793 0.4649 -1.2942 -0.8478 -0.7872 0.6826 1.2148 0.2896 1.7788 -0.8384 -0.4798 1.0974 0.7335 -2.4094 0.6116 2.8066 -1.3436 0.0566 0.1541 1.2938 0.9694 1.0752 0.4584 0.4291 1.082 0.6798 0.1683 -0.0864 1.6099 0.7754 -0.2265 -1.3584 -0.7268 -0.8088 0.3722 -0.1288 1.005 -2.419 -0.2181 -0.1496 -0.2013 -1.1012 -2.3695 0.6105 2.3271 2.0406 0.4524 -0.0433 1.1625 -0.623 -1.8242 -1.6295 -0.3059 0.4485 -0.4455 1.4969 1.691 -2.0031 -3.2542 -2.8196 0.5043 0.3183 -0.6048 1.1322 0.9045 -0.8674 -3.2744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02ABFB0500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.9689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.795 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18272654545578707110 10816530 90 18187358870065101552 11115154 58 18130793330765199921 11135609 187 18123192561591065456 11386260 185 18339625842330351365 11578080 2 17388547292081659364 11607047 74 16772091773578152473 11621639 179 18114731635147767285 12838862 33 18335423521989826276 13140716 1 17976009710572118248 13540713 5 18046914767052478066 13911987 19 18115609122525036070 14068700 675 17989485190941311049 14681490 219 18409449171940490845 14767858 380 18335712641427776398 14790565 3 17975454323951512816 14931854 50 18334303041223857502 15183329 4 18410568462762518299 15328829 1 17844833446177073859 15439362 3 18121217846923149964 15475509 35 14836125403951521022 15950262 2 14780416581456158134 16988056 13 18187922928178601941 17492 54 18335433369785431058 21304304 249 14549015490150986701 221357 26 18334568023995500373 23559900 14 18410567427475148363 23576562 1 18338796853200970679 24771293 8 18272096015637231016 24771750 20 17829069932294663196 249057 3 18341891926893558455 3004659 81 18060413625835997635 3534868 343 18045220445124959786 4353968 344 18194973946793754798 465052 167 13039191381882034894 6004065 56 18341051929947919816 9658208 31 16805601495754221051 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.67 18.96 3.43 2 37.59 3.36 0.68 -5.52 16.95 -3.26 -0.86 0.33 -0.51 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.3 Conformer RMSD 7 2010.01.29 1 Diverse Conformer ID List 6 2012.02.08 1 4 10 25 39 18 76 30 34 49 72 69 12 42 64 79 11 66 3 61 45 54 62 63 6 40 77 41 60 37 27 19 29 31 71 38 55 5 33 28 46 21 73 43 75 7 9 13 17 24 20 2 47 68 56 22 36 59 16 23 57 74 50 58 14 51 35 15 32 78 65 48 67 26 70 52 53 44 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.34 11 -0.17 12 0.09 14 0.31 15 -0.11 16 0.63 17 -0.15 18 -0.15 2 -0.43 20 -0.01 21 0.3 22 -0.15 23 -0.15 24 0.34 27 -0.15 28 0.57 29 -0.15 3 -0.57 30 -0.11 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 5 -0.62 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.73 7 0.14 8 -0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 19 25 26 hydrophobe 5 1 20 27 29 30 rings 5 7 8 9 10 11 rings 6 13 14 17 18 22 23 rings 6 5 8 10 12 13 14 rings 30 0 0 0 1 1 0 0 1 2