5291130 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 8 8 8 7 7 7 7 7 7 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 2 -1 6 1 1 1 2 3 4 4 4 5 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 10 12 6 6 5 16 34 24 20 24 35 36 25 26 11 13 15 18 14 17 14 27 28 20 29 19 21 19 30 22 31 25 23 24 26 23 32 33 1 1 1 2 1 1 1 2 1 1 1 1 3 3 1 2 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 17 12 30 19 16 25 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 0.7296 5.8025 3.6821 -3.7591 -5.0741 4.6695 -6.8584 -0.2171 -4.7598 1.7898 3.083 -0.3821 1.3776 -0.037 3.2495 -3.4272 -1.6856 4.1666 -2.0432 4.4997 -4.5529 5.4169 5.5834 -5.5537 -1.0335 -4.6665 2.005 -0.7126 2.4022 -2.4804 4.0608 6.2604 6.5717 -3.1725 -7.576 -7.1896 -0.8827 2.6694 2.7256 1.6738 1.9473 2.1344 0.8526 2.0317 -1.9308 -1.7259 -1.0895 -1.6604 -3.0281 -2.9876 0.2029 0.5975 -1.1135 -1.7663 0.2155 0.8185 0.1198 -1.1507 0.1417 0.9947 1.2165 -1.0063 -3.9055 -3.8284 0.7199 -1.8532 -2.7723 -1.6775 0.5897 2.2724 1.4867 0.1153 0.1937 -0.6784 -1.2438 1.0499 1.0033 -0.7441 -0.1564 0.569 -1.8377 0.1336 0.1983 0.1191 0.0218 0.0122 -0.2997 0.3082 0.1523 0.7579 0.2872 -0.2376 -0.2641 0.8196 0.322 0.1992 0.4426 -1.1281 -0.0477 -0.0644 -0.7449 0.0891 1.1566 1.2564 0.3874 1.6194 0.1809 -0.7711 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050BC7A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.1888 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18334292033154164427 10595046 47 18341609321987046895 10763959 59 17822286834793911102 10906281 52 17774169990371393705 11135609 187 18336822104257867901 12166972 35 18269271271296246474 12236239 1 18343014476082377343 12403260 363 18338229367651242914 12616971 3 18336263453328910711 12788726 201 17988938742543060520 12838862 33 18337658794379245552 13533116 47 17023743390801892170 13583140 156 16733254681948481650 13631057 29 18130776902773884911 14117953 113 18337111168615520084 14251764 75 18189628309536507076 14341114 328 18271807895548988741 14429380 56 18261100860408885445 14528608 73 18413671318012674548 14767858 380 18270108145368144343 14787075 74 18412822495215561443 14790565 3 18412548708235682929 14840074 17 17967540094387242740 15196674 1 18409732880521312922 15840311 113 18194694661965508357 20028762 73 18271522001552863694 20511986 3 18339628014549308036 20715895 44 18335700477452802304 21033648 144 18040431126628512118 21033648 29 16081360848026758183 21298829 104 18337110168031032188 22149856 69 18059308569658780883 23402539 116 18201147789216907503 23559900 14 17702383940323097030 245318 6 17751660946476891876 2838139 119 18259980466201696878 3004659 81 18411702063361236440 335352 9 18409453566725710990 34797466 226 15697989760777583393 350125 39 18408041784989186984 3680242 22 18337113358879730672 397830 11 16878805909672612017 4325135 7 18343016658194652639 4340502 62 17240771640338575051 4409770 3 15742763669726510070 474 4 18408325462603898594 5104073 3 17967531320164702458 5312544 6 18408605855359301962 6371009 1 18410565176643434960 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.57 15.38 3.15 0.99 5.05 0.13 -0.21 -7.16 -1.17 -2.42 -0.46 0.46 -0.07 -2.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.713 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 71 19 73 50 14 38 7 59 27 56 55 26 69 25 5 76 48 10 61 43 31 3 33 46 58 37 9 51 72 44 16 57 70 21 12 68 74 49 8 66 29 34 40 6 67 42 28 77 36 11 45 15 52 75 47 13 60 17 32 4 35 78 63 53 18 39 2 65 54 41 24 62 30 64 22 23 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.28 10 0.09 11 0.05 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.2 17 -0.11 18 -0.15 19 0.11 2 -0.52 20 0.13 21 0.02 22 -0.15 23 -0.15 24 0.37 25 0.49 26 0.54 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 34 0.27 35 0.4 36 0.4 4 0.3 5 -0.71 6 0.91 7 -0.88 8 -0.56 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 7 donor 1 8 acceptor 1 9 acceptor 3 5 7 24 cation 5 1 10 12 13 14 rings 5 4 5 16 21 24 rings 6 11 15 18 20 22 23 rings 26 0 0 0 1 1 0 0 1 5