645373 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 8 8 8 7 7 7 7 7 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 14 16 16 16 17 17 18 18 18 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 15 19 21 27 9 10 12 13 19 20 12 16 34 12 13 15 19 39 11 28 29 13 15 14 30 31 17 32 33 18 35 36 22 23 21 37 38 40 41 42 43 44 24 45 25 46 26 47 26 48 49 50 51 52 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 47 48 49 50 51 52 2.5921 6.4579 -4.1631 1.1059 4.4431 -0.2402 2.1589 4.5092 0.0292 2.4369 -0.5606 0.9889 3.0596 -1.6931 3.123 -0.4899 -2.9233 -1.9811 5.2271 5.0682 -2.7954 -3.0045 -3.9519 -4.1419 -5.0892 -5.1842 -4.9818 -0.7416 0.4033 0.2405 -0.9281 -1.3033 -1.9846 -1.064 -0.0986 0.035 -2.3661 -2.1407 5.0716 6.1554 4.6862 4.8202 -2.4485 -2.703 -2.1997 -3.8861 -4.2161 -5.9019 -6.0698 -4.8935 -6.0217 -4.7082 2.8482 0.3206 -3.2225 0.2239 -0.8446 -1.6925 -1.7426 1.5471 1.1886 0.4995 1.5249 -1.1386 -0.7218 2.5628 1.7425 -3.1162 2.1746 -3.3976 0.3251 -2.1587 -2.901 2.4985 1.5002 2.1394 1.141 1.4607 -2.7615 0.8189 2.1014 1.8966 0.6009 3.512 2.7813 -1.1021 -3.6361 -3.5098 -2.9312 -4.4757 2.3876 -2.0862 -2.7641 -2.6371 -3.3864 -1.8166 3.0285 1.244 2.3885 0.6141 1.1812 -1.6784 -3.0045 -3.2623 0.1016 0.2096 0.2744 -0.199 -0.0253 -0.4364 -0.2613 0.151 -0.21 -0.0796 1.1664 -0.3056 -0.1207 1.1483 0.0613 -0.5556 0.3664 -0.6984 0.1175 -0.072 0.4904 -0.9793 1.0065 -1.7025 0.2831 -1.0713 1.3404 -0.8922 -0.6861 1.8177 1.6314 0.7569 2.1843 -0.4863 0.3268 -1.4338 -1.6146 -0.8233 0.2536 0.0149 0.7556 -1.0245 1.4103 0.6105 -1.4804 2.06 -2.757 0.7742 -1.6343 1.4574 1.1063 2.2741 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D8FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18044379555205756091 1100329 8 18341891879290027096 11370993 70 18264203626330027709 11578080 2 16915358113076093602 11756154 67 18050294670303082390 12236239 1 17631726054704768236 12422481 6 18192458405553578515 13402501 40 18411702106622243099 13583140 156 17676212342340329465 14787075 74 17846208900146601776 14931854 50 18198318738173511767 16993438 75 18408601483774249675 17138139 8 17771308042775999653 17349148 13 18130505206814961688 18603816 31 16081365229246640536 20028762 73 17915451705989688254 20197701 30 18335415712499202056 21236236 1 18411980286705014015 21641784 216 18044388350623409597 23559900 14 18411975862498679577 23576562 1 18114758122126854804 338550 245 18262806279799374276 350125 39 18268153235342724920 4409770 3 18411131472529445063 5104073 3 18411408532558967578 5171179 24 17700396255623210329 7164475 11 18266179620423424340 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.13 12.76 4.55 1.08 7.27 3.49 0.04 -1.23 -0.23 -4.94 -0.07 -1.54 -0.3 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1079.498 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 18 65 68 93 37 3 71 90 89 80 10 8 53 62 38 30 88 28 55 17 79 50 72 40 87 84 48 9 36 78 75 25 94 77 74 91 66 58 92 57 23 49 29 44 43 85 34 41 82 12 56 45 6 51 27 61 64 46 69 60 47 76 16 42 13 54 7 73 81 86 70 52 22 35 32 59 2 26 5 4 19 11 67 24 31 21 63 15 39 20 14 33 83 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 -0.24 12 0.27 13 0.29 14 0.14 15 0.71 16 0.37 17 -0.14 19 0.69 2 -0.57 20 0.3 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.56 34 0.4 39 0.37 4 0.05 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 6 -0.85 7 -0.57 8 -0.49 9 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 8 donor 4 4 6 7 12 cation 5 4 7 10 12 13 rings 6 17 22 23 24 25 26 rings 6 5 8 10 13 15 19 rings 27 0 0 0 0 0 0 0 1 8