44821289 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 16 16 8 8 8 7 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 23 23 24 24 24 25 25 26 26 27 28 29 29 29 12 13 12 11 16 21 22 8 11 12 22 23 42 9 10 30 10 31 32 33 34 13 14 15 35 16 17 18 19 36 20 37 20 38 39 22 40 41 25 26 27 28 29 27 43 28 44 45 46 47 48 49 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 13 1 11 14 35 15 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 0.5193 -2.1763 1.2393 2.4518 -0.0759 -0.4648 -0.8548 -1.3634 -0.9008 -1.8828 0.7651 -0.7923 1.4599 2.661 3.4771 3.342 4.3955 4.1254 5.1789 5.0439 1.4353 0.0838 -2.2151 -4.897 -3.0232 -2.748 -4.3643 -4.0889 -6.3307 -2.0488 0.1043 -1.2669 -2.9086 -1.5132 3.1248 4.513 4.0391 5.8942 5.6556 1.5435 1.4986 -0.5518 -2.6205 -2.1849 -4.9841 -4.4937 -6.6857 -6.4775 -6.9477 2.2824 3.4108 0.8 -1.9323 -1.6797 2.0109 -2.2094 2.0973 2.6513 3.4204 1.358 2.5751 1.4312 0.8955 0.1616 -1.2172 0.8684 -1.8893 0.1964 -1.1825 -2.6379 -2.1178 -1.822 -1.0587 -1.9853 -1.2771 -1.6038 -0.8953 -0.651 1.257 3.0472 2.1779 3.4648 4.3472 0.9795 1.9434 -2.9648 0.7466 -1.706 -2.5461 -3.6976 -2.6034 -2.4083 -1.1182 -1.7375 -0.4721 -0.3394 0.199 -1.4858 2.3229 1.6073 -1.119 0.9897 1.8559 -0.044 -0.2991 -1.1792 -2.4948 -1.6605 -0.1382 1.1835 1.1686 1.3915 0.4063 0.2442 -0.37 -0.694 -1.3084 -1.4702 0.2815 0.7207 -0.2551 -0.1689 -1.3803 0.9131 -1.3371 0.9563 -0.1225 -1.2217 -2.5731 -3.3976 -2.0061 -1.2393 2.3724 -0.256 -0.8244 -1.9126 -2.1992 -0.8059 0.5494 -1.187 -2.297 1.822 -2.2197 1.872 -1.1108 0.5526 0.2244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02ABEB2900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.6992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.605 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18411705348267400010 10670039 82 18260840259057934662 11621639 254 17752804353160829484 12166972 35 18267306620253396631 12422481 6 18121525478503226025 12788726 201 18341899567202417922 13726171 33 16877930612459534821 13947920 24 17895194463031775876 14363568 33 17753065070186083557 14840074 17 18410022039442507503 14955137 171 18269567198848795227 15210252 30 17896037809766808940 15484559 13 15243696136701323558 16728300 4 13828195350742215260 17357779 13 18409732889079670490 21285901 2 18410014333907376758 21304304 249 10807946963451853878 21641784 216 18113911428830939460 221357 26 18272371966399573634 27425 322 15938944251087663925 3027735 51 18336550408557531106 3052486 1 17823115866113010220 469060 322 17895208670245487741 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.94 10.03 4.14 2.01 1.3 2.31 0.31 -6.14 3.07 2.15 -0.09 0.15 1.45 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1221.631 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.8 Conformer RMSD 7 2010.01.29 1 Diverse Conformer ID List 6 2012.02.08 1 91 49 75 93 38 65 79 31 102 48 57 22 78 15 35 53 39 81 18 23 21 96 92 3 70 64 95 44 42 82 56 84 17 61 40 41 89 7 85 106 94 28 10 101 51 33 37 2 25 54 80 6 50 12 105 69 74 90 43 26 4 86 34 20 73 9 52 62 68 11 5 27 77 14 99 100 59 45 98 16 47 36 72 32 60 58 76 46 29 24 66 88 63 8 13 83 103 67 97 71 19 30 87 55 104 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.24 10 -0.2 11 0.62 12 0.58 13 0.12 14 -0.18 15 0.03 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.34 22 0.57 23 0.12 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.27 7 -0.55 8 0.05 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 6 11 12 13 rings 6 15 16 17 18 19 20 rings 6 23 24 25 26 27 28 rings 29 0 0 0 1 1 0 0 1 2