5282820 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 8 8 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 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 11 50 11 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 15 35 13 14 36 37 17 38 39 16 40 41 18 42 19 43 44 45 46 20 47 20 48 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 10 8 35 15 42 18 2 1 16 14 43 19 48 20 2 1 18 15 47 20 49 19 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 -10.3973 -9.2067 -4.1845 -2.9636 -5.5202 -1.6388 -6.7172 -0.4352 -8.0448 0.8568 -9.2434 9.0606 8.9618 7.8564 1.9335 6.5652 10.2077 3.1731 5.4879 4.2485 -4.2412 -4.0352 -2.8988 -3.1167 -5.4775 -5.6665 -1.4877 -1.7019 -6.7545 -6.5767 -0.371 -0.5963 -8.0237 -8.1885 0.8967 9.1691 9.9672 8.8293 8.0903 7.793 8.0245 1.8897 6.5264 11.1002 10.3531 10.1178 3.2105 5.5316 4.2114 -11.1779 0.023 -1.5542 0.0713 0.9395 0.6338 0.376 -0.2498 1.2564 0.3282 0.7357 -0.5114 -0.7442 0.669 -1.6229 0.4549 -1.1021 1.4841 -0.0431 -0.8211 -0.3232 -0.062 -0.927 1.064 1.9405 0.7462 1.6368 -0.6295 0.2627 -0.3704 -1.2536 1.3578 2.2649 0.4076 1.3285 0.6015 -0.6865 -1.2302 0.6161 1.1915 -1.732 -2.6276 0.5988 -0.9678 1.0152 1.5811 2.4897 -0.1888 -0.9646 -0.1775 -0.5228 -0.5147 0.6029 0.2023 -0.1241 -0.2982 0.3954 0.0755 0.0401 -0.418 0.6025 -0.0353 -0.3285 0.2513 0.0243 -0.1465 -0.5397 -0.0596 0.4067 0.2086 -0.345 1.29 -0.2277 -1.2121 0.2982 -1.3884 0.1208 -0.0175 1.4852 1.1654 -0.3445 -1.0504 0.4404 -1.5107 0.0059 1.6813 -1.4191 0.0529 1.3382 -0.1582 1.1139 -0.3819 -1.2231 -1.6186 0.367 -1.1402 0.3629 1.4841 1.2853 -1.4224 -0.2798 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509C0400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.5399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 16415757522600067298 10883706 142 10735875076374908825 11315181 36 18272373053279533521 11638347 137 15339122316603432582 14251764 18 17203327793619233768 14251764 46 17275386503879147236 14251920 17 18410293649671019540 14344974 52 14634880777180607093 15510794 2 18260831526735014707 155225 1 10809342235808936439 15690457 1 18131911551133015815 16120349 18 18335140917278604156 16728433 110 18412824711566827529 1754911 235 14779267519070112703 1818759 1 18060421308983948791 21150785 3 17095243605221129652 21267235 1 18412825777029660921 232437 2 18272651242294850647 246663 6 18343303656778711815 33684 2 12757150177561519428 59682541 35 17775281668829278850 636775 8 16515694377693019459 67123 10 18410856560014400924 8209 1 17894632539311514220 9995097 26 18410855468718096391 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.85 43.09 1.31 0.72 19.32 0.11 0.01 7.47 -3.19 -1.91 0.03 0.06 0.02 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.332 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 36 15 68 9 31 7 39 50 5 69 6 23 54 55 52 22 67 63 35 49 14 56 32 10 60 64 26 48 47 41 17 30 33 40 3 27 71 51 53 12 19 38 20 18 37 8 59 43 4 11 2 72 28 42 45 57 44 46 58 13 34 21 29 66 16 65 62 24 61 25 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.65 10 -0.29 11 0.66 14 0.14 15 -0.15 16 -0.29 18 -0.15 19 -0.15 2 -0.57 20 -0.15 35 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 50 0.5 8 0.14 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 11 anion 4 12 13 14 16 hydrophobe 20 0 0 0 3 3 0 0 1 1