53394641 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 8 8 8 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 40 2 41 2 42 2 43 2 44 2 45 2 48 2 49 2 52 2 53 2 54 2 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 9 28 29 10 30 11 31 12 32 13 33 14 34 35 18 36 37 20 38 39 16 17 40 41 19 44 45 21 42 43 19 46 47 23 50 51 22 48 49 52 53 54 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 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 4 1 5 6 24 3 1 5 1 4 7 25 3 1 8 6 30 10 12 32 3 1 9 7 31 11 13 33 3 1 18 13 46 19 16 47 3 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 -1.7205 3.8001 5.2395 -1.4108 -0.6144 -0.8856 -0.8595 -0.1208 -0.3257 1.1807 -1.0288 1.9312 -0.4929 3.1714 -1.7521 -1.3926 -2.7447 -1.1804 -0.7013 2.8728 -3.0505 -4.0116 4.0966 -2.1056 0.3873 -1.734 -0.2646 -0.3849 -1.9335 -0.6793 0.7511 1.7395 -2.1036 2.2491 1.2757 0.5908 -0.648 3.6817 3.8795 -2.1813 -0.8371 -2.3365 -3.6726 -2.2995 -0.7221 -2.1295 0.2439 -3.4926 -2.1249 2.1854 2.3992 -3.5889 -4.2198 -4.962 4.605 3.7024 -1.3114 -0.6296 2.5705 2.8877 2.931 2.1305 1.8345 0.7264 1.9082 -0.408 0.8159 -1.81 0.332 -2.8988 -3.6941 -1.7633 -2.6576 -2.8581 -0.2522 -0.9794 0.1679 -0.7445 1.7422 3.2829 3.1999 3.8344 2.6755 2.1144 0.9375 0.641 2.8078 -0.3168 1.1958 -0.0418 -1.8066 -2.2586 -0.4248 1.1645 -3.587 -2.4876 -1.0729 -2.1767 -4.1559 -4.5155 -3.1046 -2.4035 -1.6492 -0.5846 -1.0985 0.5042 0.8747 0.712 -0.2015 -1.6176 -1.1408 -1.3329 0.2869 -0.3178 -1.55 1.0195 -2.8197 1.7197 -2.8155 2.0346 -2.957 2.7381 -2.9526 1.9759 1.6098 0.3505 1.3397 -1.9238 -0.687 0.5951 2.6163 2.3481 -0.1369 -0.3174 -1.454 1.6614 0.9567 -3.6445 -3.0467 1.9688 -2.6776 1.789 -3.109 3.7165 2.9339 -2.7814 -3.9406 2.5853 1.8708 2.3484 2.0554 0.5925 0.9264 -0.0586 0.6305 -2.2096 -0.401 3.3633 3.0487 0.7039 -0.0404 1.6277 3.2746 1.95 -1.8027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032EBCD100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.6801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 16084448113574141653 11244481 83 16522408170387984166 12156800 1 17389697127129072487 12717326 25 13541925507720174484 13615921 28 13027329128222138208 15003188 3 17252251821490372975 20600515 1 18193588685678144475 35225 105 18042665244093351383 5283178 26 18201453470897856635 539174 4 16909458279567956006 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 5.93 4.78 4.17 6.31 1.35 -1.64 -4.29 4.56 -2.32 -1.5 -1.96 0.76 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.1 Conformer RMSD 7 2011.09.13 1.6 Diverse Conformer ID List 6 2012.02.08 1 57 50 76 100 40 11 42 43 70 69 47 59 49 22 61 13 33 37 64 20 60 56 32 97 5 89 46 75 28 29 30 10 87 84 83 62 51 41 52 93 14 17 73 48 31 66 23 45 65 92 91 98 39 34 88 2 85 8 35 67 26 95 82 72 55 7 80 25 12 21 15 90 38 19 99 36 94 74 18 54 63 78 79 96 24 68 58 4 16 77 3 86 71 53 81 6 27 9 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 0.14 18 -0.29 19 -0.29 2 -0.65 20 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 46 0.15 47 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 20 hydrophobe 5 15 16 17 19 21 hydrophobe 23 2 0 2 3 0 3 11 1 1