35572157 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 16 8 8 8 8 8 7 7 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 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 18 19 19 19 21 21 21 22 22 22 23 24 24 25 25 26 14 16 17 19 17 18 23 26 20 16 18 35 20 21 38 10 11 27 28 12 29 30 13 31 32 14 15 14 33 34 16 17 20 22 36 37 23 39 40 41 42 43 24 25 44 26 45 46 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 41 42 43 44 45 46 -2.3902 -0.2974 -2.311 0.1034 4.6747 2.1939 -0.1945 2.6781 -5.7391 -4.5897 -6.1728 -3.5279 -5.0253 -3.7518 -2.2038 -1.4787 -1.6531 0.4881 0.3671 1.8949 4.0744 1.8438 4.7016 5.3241 5.7044 5.2869 -5.4213 -6.5898 -4.1695 -4.986 -6.5167 -7.0231 -5.2939 -4.8828 0.3252 0.2234 -0.0567 2.2567 4.1479 4.5943 2.0007 2.2757 2.3834 5.4839 6.2177 5.3462 1.9197 -1.8363 -2.6345 3.2329 0.329 2.8192 0.9292 1.2047 -1.0316 -1.4314 0.4246 -0.3772 1.41 0.9163 -0.5329 0.6373 -1.7511 2.1548 -3.0045 2.0944 0.9854 -2.9031 0.0005 -1.2124 -1.6577 -0.6852 -1.1536 -1.7045 -2.3849 -1.5856 0.5392 0.6666 2.3981 1.509 0.1514 -3.0736 -3.8929 0.6768 0.6296 1.9478 -2.8048 -2.0111 -3.7843 -1.7152 -2.5731 -0.5715 -0.431 0.6578 1.4369 0.0962 -1.6326 1.967 0.6182 0.3326 -1.1898 -0.2514 -0.9652 -0.1932 -1.2374 -0.6255 0.316 0.2454 0.856 0.5172 1.151 1.0317 0.6296 0.8333 -0.3141 -0.1309 -1.4195 -2.2983 -2.2333 -1.0331 -0.5907 0.7598 0.0709 -1.6127 -0.8467 -2.3206 1.0182 2.2347 0.6704 -0.4272 1.6631 0.5696 -0.246 1.2989 1.1909 0.8122 -1.6758 -3.3708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 021EC9BD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.0001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.734 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18130211718783348871 107951 10 16877951537413548058 1100329 8 17474379184891714617 12124843 1 18337399253499570158 12363563 72 17774455910243889748 12596602 18 14189574118419172046 13383668 262 16515405204821891531 13402501 40 18411134749230256478 13533116 47 17631730585715670992 13544592 145 18411695521451136209 1361 2 17989485234218512318 13617811 41 17894908516999703421 14790565 3 17259620345009903353 14840074 17 16226054383292362823 14866123 147 17914064105077666801 14931854 50 18336838481374187598 15183329 4 18410292484410230944 15575132 122 16443338742024032845 17349148 13 16056890164214570780 18608769 82 18113909299128943115 20645477 70 18060134392563359024 20832881 197 18273496762415490489 21279426 13 18411973655386343741 21521239 73 18129929200582856567 21781051 124 17749962175753681915 221357 26 18342457028145287150 2215653 11 18342454859049795709 22393880 68 18339912784282730527 22849339 104 17968103087332827011 23536364 44 18270956826511009685 23559900 14 18337950202860827429 3004659 81 18187081733548243626 3298306 158 18408315579757634159 3729539 64 18337108947685105747 3886686 26 12098841672644994156 404807 14 16554841195027750135 4058900 60 17604709929245078881 4403749 210 17050465153153464080 513532 50 18059276743655594698 59755656 215 18334847321581781207 6138700 20 18411415077387694350 9709674 26 18195803192243507505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.61 13.93 3.43 1.56 2.72 0.22 0.4 2.78 9.33 0.75 -1.71 1.52 0.14 1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1048.858 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 64 23 56 31 26 44 19 72 32 71 46 27 25 20 24 57 6 48 75 59 55 15 39 66 10 65 53 43 21 28 49 67 2 42 41 68 14 69 16 62 54 40 18 8 22 37 47 45 74 61 17 35 30 29 34 63 11 38 33 7 13 5 36 73 51 70 9 60 52 50 58 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.81 18 0.63 19 0.28 2 -0.43 20 0.63 21 0.48 23 -0.04 24 -0.15 25 -0.15 26 -0.01 3 -0.57 35 0.37 38 0.37 4 -0.57 44 0.15 45 0.15 46 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 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 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 5 5 23 24 25 26 rings 6 9 10 11 12 13 14 rings 26 0 0 0 0 0 0 0 1 8