60158464 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 16 8 8 8 8 7 7 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 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 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 39 39 40 41 41 42 42 43 4 5 7 26 16 17 11 13 17 11 15 10 20 21 16 18 27 11 12 14 44 13 45 46 16 47 15 19 22 18 48 49 25 50 23 29 24 51 28 52 24 30 53 28 54 33 34 31 55 56 57 32 58 35 59 38 39 35 60 36 61 37 62 63 40 64 40 65 41 66 42 67 68 43 69 43 70 71 2 2 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 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 10 8 12 11 14 2 1 11 6 10 7 44 2 1 13 6 16 12 47 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 -0.4302 2.5997 1.4234 -0.6823 0.3393 0.7841 0.2191 -2.313 3.256 -0.8007 -0.3097 -0.2382 0.9111 -0.0881 0.3896 2.3237 1.6275 2.8361 0.0666 -3.2508 -2.9252 1.0289 -4.5006 -4.2796 0.7045 -1.996 4.68 1.1793 -3.0898 -5.6475 5.1322 -4.2416 -2.1249 -3.1018 -5.5017 -3.3598 -4.3366 5.1202 5.5645 -4.4656 5.5403 5.9848 5.9727 -1.0719 -0.9708 0.081 0.8296 2.5817 3.6367 -0.3074 -2.4021 1.4515 -5.0306 0.833 4.8991 5.2433 1.6826 -2.1296 -6.6357 -4.1529 -1.2842 -3.026 -6.383 -3.4611 -5.2011 4.7902 5.5781 -5.4282 5.5307 6.321 6.2994 1.8599 -2.2528 -1.151 1.1233 3.0898 -1.5475 0.8156 -0.6459 -2.2147 -0.745 -0.59 -2.1273 -2.4528 0.424 1.3276 -2.2546 -1.6409 -2.5051 0.6925 -1.5403 0.3597 2.5031 -1.0816 0.1181 1.8753 2.2239 -2.1177 2.776 -2.7084 -1.8234 -0.6915 -3.4275 3.3114 1.4218 -2.9937 3.5967 1.7069 -0.0634 0.0051 2.7943 1.2616 1.3301 1.9583 -0.8259 -2.9335 -2.1219 -3.4873 -3.5651 -2.244 0.008 1.1892 3.1883 0.735 2.1011 -2.6499 -2.6422 3.6856 -3.0441 -1.4959 -4.3331 3.9595 0.571 -3.5682 4.445 1.0914 -0.5929 -0.4728 3.0195 1.7508 1.8727 2.99 -2.0524 1.926 -3.1092 -3.2769 -2.0788 -0.9078 -0.8885 0.9463 -0.324 0.722 -0.7681 1.1497 0.2111 1.382 0.4336 0.7295 -2.0029 -1.7013 2.7356 0.4815 1.6452 0.7941 0.9032 1.6361 3.1183 -1.318 -0.0549 2.1538 -0.272 0.5571 0.0705 -0.6039 -0.4541 -1.5993 -0.1967 0.1287 -1.0166 1.3157 -1.0579 -0.1525 1.4326 -0.9412 0.3042 -1.5149 1.1001 2.1984 -0.1455 -1.7911 -2.3996 3.49 2.0944 0.0705 2.1106 4.1734 0.8795 -0.8362 2.47 -0.6447 0.8669 -1.1987 -0.2273 -2.2702 -0.4693 0.7993 -1.2476 2.205 -2.0337 0.2972 2.4022 -1.8199 0.3952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F20000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 144.6324 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18272373040548203598 11578080 2 18337958870120453873 12156800 1 16517897750410408157 12422481 6 18334582321619843060 12608794 3 17971786417036538241 14068700 675 18189894395650164173 14790565 3 17689434884846239009 14955137 171 17203335562671961562 15406563 42 17967820474685303812 20764821 26 18188199905949077721 23559900 14 18052818036123767930 27425 322 17340139849249098953 3493558 16 18338524027909267324 350125 39 18341612650940019163 392239 28 17896036555746958972 469060 322 18260547870495165980 56638632 10 17559097994689352928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 845.37 11.89 4.42 2.56 7.99 0.48 -0.32 -2.29 0.61 -3.11 -0.56 0.64 1.05 1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1899.619 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 446.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 40 11 51 33 45 4 15 34 48 36 42 44 54 28 25 29 50 30 49 52 55 46 53 26 31 32 38 47 20 8 18 43 9 14 24 41 12 17 2 21 22 19 23 13 27 39 5 3 7 35 37 10 6 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 -0.15 25 -0.15 26 -0.01 27 0.44 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.69 70 0.15 71 0.15 8 0.05 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 24 rings 6 14 15 19 22 25 28 rings 6 20 23 29 30 32 35 rings 6 26 33 34 36 37 40 rings 6 31 38 39 41 42 43 rings 6 6 9 13 16 17 18 rings 43 3 3 0 0 0 0 0 1 4