68355809 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 8 8 8 8 8 8 8 7 7 7 7 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 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 18 19 20 21 21 21 22 22 22 14 15 12 19 13 20 16 31 17 19 20 15 17 18 17 23 18 23 23 38 39 13 14 24 15 25 16 26 27 28 29 30 21 22 32 33 34 35 36 37 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 2 13 14 24 3 1 13 3 12 15 25 3 1 14 1 12 16 26 1 1 15 1 8 13 27 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 -0.1717 -2.8141 -0.2858 -0.8729 1.7079 -4.088 -1.418 1.5165 3.5824 3.4576 5.4871 -2.0457 -0.7974 -1.5005 0.1209 -1.3957 2.2416 2.2051 -3.8076 -0.6789 -4.5261 -0.0672 4.1505 -2.6573 -0.9397 -2.0874 -0.1304 -0.7157 -2.3789 1.6152 -0.8196 -4.9792 -5.3194 -3.8283 -0.405 -0.3833 1.0226 5.9486 6.0485 -1.6441 0.0272 0.1973 -4.0292 1.8494 1.302 2.0779 -0.0395 1.1211 -0.8056 0.3622 -0.4636 0.3801 -1.8433 -0.2408 -2.7928 1.0263 -0.9081 0.9076 1.1245 1.3363 0.807 0.2479 -0.5277 1.4433 -2.3132 0.1443 -2.4092 -2.9703 -1.7254 -4.6186 0.4676 2.0414 1.8349 -0.1762 1.555 0.834 -0.3032 1.1151 0.9628 1.1611 -1.4027 -0.293 2.0067 -0.2841 -2.1227 0.7016 0.9497 -0.4028 -0.1385 0.065 -0.0877 0.4383 0.9536 -0.7468 1.2627 -0.12 0.8396 -2.3271 2.0831 -3.658 0.1592 -0.8426 0.1397 1.2361 1.9497 -1.513 -1.1934 -0.5574 -1.0646 2.5672 1.8189 2.7605 -3.9949 -4.3907 -3.5799 -0.7491 0.2442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041306E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.6598 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.799 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409733928398400576 10756046 70 17677913394619250159 11578080 2 16336726937793875921 12403814 3 17821723935995046258 12500047 106 18343302599795004426 12592029 89 15913337879116313557 12633257 1 18410845573614593784 12969540 114 18263061276603398765 13583140 156 16987432221289440346 14181834 199 16455143416202456198 14955137 171 17459495340720317157 15375462 189 14923952275037345057 16945 1 17748820800525452027 17349148 13 11600007673822834360 19784866 170 17240765021667162921 20645476 183 16343695547521574005 20723712 36 17969523570699010993 21033648 29 18335133168672448825 22112679 90 17751368488888613447 23419403 2 17615134287034485167 23559900 14 18131637786176470042 23598288 3 16444164461854748400 238 59 17687425046072024463 25 1 18131071493746735194 2748010 2 17607224477355818782 298252 57 15985100778305155523 5845 1 12707115101332549205 633830 44 17774448161832458065 68419 9 17684955865368846975 6992083 37 18188213225012148711 81228 2 17972302177941892595 9925002 15 17972328570869081615 9999458 23 18200605674645295563 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.32 7.39 2.56 2.44 3.85 2.99 2.82 -3.63 -3.44 -1.56 -0.08 -0.94 -1.57 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 862.889 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 43 78 71 53 31 65 6 57 56 33 38 76 50 54 69 29 59 49 47 45 75 19 62 66 26 73 17 55 24 28 13 10 21 40 60 39 20 67 7 30 16 27 22 35 32 41 52 63 15 48 46 77 74 4 42 12 18 72 23 3 61 36 44 14 9 25 2 5 34 8 58 51 68 70 37 11 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 -0.66 11 -0.85 12 0.28 13 0.28 14 0.28 15 0.58 16 0.28 17 0.84 18 0.45 19 0.66 2 -0.43 20 0.66 21 0.06 22 0.06 23 0.71 3 -0.43 30 0.06 31 0.4 38 0.4 39 0.4 4 -0.68 5 -0.57 6 -0.57 7 -0.57 8 -0.42 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 11 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 12 13 14 15 rings 6 8 9 10 17 18 23 rings 23 4 2 2 0 0 0 0 1 3