18134741 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 16 16 8 8 8 8 8 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 2 2 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 25 26 3 4 8 16 16 26 19 24 20 24 14 10 13 14 15 38 11 27 28 12 29 30 14 31 32 33 34 35 17 36 37 22 18 21 19 39 20 23 23 40 25 41 42 43 44 26 45 46 2 2 1 1 1 1 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 2 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 -0.3719 2.4872 -0.4481 -0.0215 2.8329 3.505 -3.2935 -1.8276 -2.638 -2.4762 -3.5276 -4.2699 -1.8642 -3.3566 -1.7163 0.9403 -0.325 0.5679 1.8351 2.219 0.0672 0.9664 1.3567 3.888 2.2738 3.1969 -1.7252 -2.9526 -4.2663 -3.0655 -4.8308 -4.9986 -1.3957 -2.9053 -1.3569 -1.7281 -2.0769 -2.7675 0.2801 -0.6285 0.0985 1.6628 4.7457 4.1927 2.5246 4.2544 -2.3624 -2.6749 -1.0879 -3.5648 1.5349 1.3722 1.963 -2.6245 1.9644 -1.4418 -0.8664 0.3455 -3.8089 1.4992 3.0729 -2.1575 2.6211 2.2992 1.8889 1.7958 2.526 -1.6633 2.1079 1.2093 -1.7099 -2.238 -0.6831 -1.7083 -1.646 -0.6108 0.0499 0.7111 -4.6714 -4.0787 -3.6017 3.5891 3.7905 1.5342 2.3644 2.7797 -1.285 2.0323 1.8607 0.1698 -1.3718 -2.3864 -1.0514 -0.3589 -1.7403 -1.7837 -1.7351 0.5734 1.5852 -0.159 -0.642 0.4488 -0.4976 0.0691 0.7393 0.4497 -0.5531 0.1622 -0.2151 -1.2401 -0.88 0.4382 1.1318 1.4478 1.4692 -0.8074 2.0123 1.1368 0.688 1.4001 -0.7249 -1.4574 0.9635 -0.6637 0.2572 0.9437 1.6851 -1.5199 0.1935 -1.5525 -2.2838 1.9274 1.9702 2.5063 -1.0111 -0.9704 3.0093 1.3035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0114B6D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18337382855393157880 11513181 2 18130501920991147990 12156800 1 15945202949907138179 12422481 6 18119500225524383024 12633257 1 18193838128968051177 13122387 1 18049718516896636067 13140716 1 18266742385714441881 14251757 17 17844554238668820644 17492 54 17756169803354715686 20905425 154 18410579482751814269 21421861 104 17909011819215348073 238 59 14164237448556061118 3052486 1 18047464806044407584 35225 105 18127670824678387881 463206 1 18335706052304567713 57091435 65 18410013200014664306 6287921 2 17840875070661396611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.46 6.13 5.28 1.66 2.36 1.88 0.05 -0.84 0.76 -0.19 -0.43 -0.72 0.18 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1035.653 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.4 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 12 61 10 34 32 40 22 23 4 44 46 60 18 54 56 39 15 7 2 20 55 58 19 64 42 14 21 26 17 13 63 6 53 5 45 33 8 25 50 35 16 27 41 9 36 47 49 59 24 29 30 3 62 37 51 28 38 57 11 31 43 48 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.5 10 0.36 12 0.06 13 0.36 14 0.57 15 0.44 16 -0.02 17 -0.14 18 -0.15 19 0.08 2 -0.08 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.56 25 -0.15 26 -0.11 3 -0.65 38 0.37 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 5 -0.36 6 -0.36 7 -0.57 8 -0.85 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 16 22 25 26 rings 5 5 6 19 20 24 rings 6 17 18 19 20 21 23 rings 26 0 0 0 0 0 0 0 1 2