44825453 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 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 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 2 3 4 4 5 5 5 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 4 12 15 17 15 10 15 7 9 14 7 11 24 25 10 11 26 13 27 12 28 13 29 30 31 16 32 33 18 34 35 19 20 21 22 23 36 37 38 39 40 41 42 43 44 24 45 25 46 47 48 1 1 1 1 2 1 1 1 1 1 2 1 2 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 2 1 1 1 9 5 11 10 26 2 1 10 4 9 13 27 1 1 11 6 9 12 28 1 1 12 1 13 11 29 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 -3.1795 -3.0994 -0.872 -2.0367 0.4736 -0.9817 0.1855 5.9282 -0.3917 -1.044 -1.5936 -2.6768 -1.9903 1.8229 -1.9167 1.8938 -3.0706 3.3081 -2.0681 -4.4765 -2.6595 3.9176 4.0071 5.2173 5.303 0.052 -0.3708 -1.8628 -3.4943 -1.5004 -2.6653 2.3838 2.2696 1.4109 1.3257 -2.2128 -1.0196 -2.1962 -4.5352 -5.2052 -4.793 -2.9023 -3.1892 -1.5907 3.4017 3.5627 5.7376 5.8911 1.1014 -1.4879 -1.6153 0.3311 1.9692 3.526 3.0674 -1.3636 2.1202 1.2605 2.4788 2.4917 2.3607 1.4874 -0.974 0.0749 -2.8623 -0.4294 -3.0149 -3.2353 -3.7109 -1.1178 -0.2074 -1.5601 -0.6905 2.984 0.8016 1.6981 3.2055 3.2775 1.9898 2.1947 1.5038 0.0309 -0.6145 -3.9748 -3.0005 -2.2181 -4.2789 -3.0815 -2.5945 -4.7657 -3.3924 -3.6916 -1.3067 0.3273 -2.1017 -0.5431 0.4359 0.0041 0.5416 0.8233 -0.8229 -1.3568 -1.6724 0.2932 0.2884 1.3614 -0.5492 0.5137 1.8796 -0.7083 0.4622 -0.1331 -0.3967 0.0163 -1.5397 -0.8621 0.8056 -1.0268 1.1977 -0.8399 1.285 0.8157 2.0858 -1.2849 0.4144 2.2215 2.66 -0.0857 -1.7096 0.8487 -0.771 -2.0497 -1.2317 -2.2817 -1.1878 -0.0579 -1.6931 0.6292 1.7109 1.033 -1.962 2.0301 -1.6231 2.1849 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02ABFB6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.6119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18190158132760031085 11014199 57 18264218070067998466 11135609 149 17554013904973625919 11265709 11 18338516468549820987 11552529 35 18273213071831292682 11720765 8 18052521460421450373 12422481 6 18128002787370411531 12553582 1 18052837015183010415 12633257 1 18271536286471451152 13004483 165 18269267022898363543 13083527 12 18194107749935790608 13583140 156 16702293538976092770 13931106 250 18189042114734568748 14114206 34 17167861946200522944 14429115 67 18268987772835940538 14674994 50 18058991965658869991 14866123 147 18412831270456551499 14910302 57 18197502827299577286 15042514 8 18411427206728630035 15420108 30 17979641135174888521 17492 54 17971170562066367645 17686467 74 18336261366992624728 19141452 34 18339648832414248624 20602899 9 18195514897091365541 20775530 9 18194407911787432086 21033648 29 18052243000390949360 21452121 199 18123465248520876121 23419403 2 17911768539694862765 23557571 272 18272645766475513586 23559900 14 18271799146922880808 3027735 51 18267008488708191015 484985 159 18115853123558921486 5080951 261 18124285304318409662 5924683 9 18411412891565748042 602551 16 18338518530893667898 613672 6 18192703660544294762 6438754 60 18043515299952851835 7471813 234 18196083567550464926 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.98 9.71 4.88 1.48 14.96 0.42 -0.01 9.45 -0.92 -6.62 1.28 0.06 -0.52 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1017.622 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.8 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 43 67 81 33 24 38 99 72 69 29 28 8 87 62 51 96 61 56 41 31 64 16 103 82 79 65 5 97 10 19 57 85 54 94 76 105 80 35 9 88 40 73 47 102 46 60 90 34 15 13 104 11 25 100 98 74 91 59 42 39 83 20 7 63 21 49 95 37 71 58 3 14 17 22 89 44 92 32 93 86 101 53 26 52 27 50 48 75 12 4 77 78 70 2 30 66 6 45 23 68 36 18 55 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.32 10 0.3 11 0.25 12 0.28 14 0.3 15 0.78 16 0.14 17 0.28 18 -0.14 2 -0.43 22 -0.15 23 -0.15 24 0.16 25 0.16 3 -0.57 4 -0.32 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.54 6 -0.25 7 -0.06 8 -0.62 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 8 acceptor 4 17 19 20 21 hydrophobe 5 5 6 7 9 11 rings 6 8 18 22 23 24 25 rings 7 1 4 9 10 11 12 13 rings 25 4 4 0 0 0 0 0 1 1