2925672 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 8 8 8 8 8 8 7 6 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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 22 22 23 23 24 24 25 25 26 26 28 29 29 29 30 30 30 16 42 16 21 22 21 27 29 27 10 15 38 9 10 11 31 12 13 32 16 33 14 34 35 15 17 14 36 37 18 19 39 20 40 20 21 41 23 24 25 27 26 43 28 44 28 45 46 30 47 48 49 50 51 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 9 10 11 31 3 1 9 8 12 13 32 3 1 10 7 8 16 33 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 -6.9229 -6.3985 2.2504 2.4638 2.7537 4.6264 -3.8329 -4.1601 -2.6782 -4.69 -4.2243 -1.8498 -2.2516 -3.0921 -2.4562 -6.0722 -0.4603 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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CA46800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.1409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.107 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17489323970359141068 10688039 33 17967809423534316620 11045977 3 17675924321754071515 11370993 144 17676492717873671936 11552529 35 18120098539769956050 11828532 37 16342847901840814703 12107698 1 18408881819845973521 12128747 34 17241876606152453215 12166972 35 18272082820600814257 12236239 1 18130784577405227746 12403259 118 18202006482381578137 12422481 6 17986675866398263704 12596602 18 18334858350631049395 12633257 1 18333735719368242690 13402501 40 16515682217269343906 13583140 156 18041849526930510491 13782708 43 17022894649550933722 13914758 101 18188487974370669737 14294032 229 17345493508930210569 14705955 166 17023448781609683013 15001296 14 17987796465661972328 15131766 46 18045499978697299644 15361156 5 16008759029940091838 15880784 105 17894914061438342235 17349148 13 18202566193676190571 173720 79 17846776299765243631 17980427 23 18130515154254650881 20511986 3 18273205400856659304 21033648 29 17313092090469375292 21033650 10 16988024750851577138 21792961 116 17168704121517611426 22122407 14 18409176514821900057 23557571 272 15698004045575065666 23559900 14 14996576108757475519 3383291 50 14923954470472528545 4409770 3 16038059567321430942 474 4 18342463663674827542 513202 73 17977382738502770634 6823239 73 15140965075850749852 7064713 232 17631741456531052920 7226269 152 15213294206453640055 77296 10 18042407001254368283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 577.19 15.22 2.33 2.03 2.55 2.19 -0.07 -2.43 -3.23 -2.61 0.2 1.12 -0.06 -2.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1269.689 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 19 40 17 18 108 67 43 24 39 99 22 59 30 88 80 91 46 47 51 33 79 37 81 71 103 96 75 44 98 9 57 15 32 78 23 13 28 56 64 95 55 85 38 35 7 63 60 83 52 84 45 61 26 41 100 93 36 101 14 107 4 92 77 48 42 10 82 106 76 90 25 65 86 105 54 31 29 3 87 66 49 53 34 104 58 20 72 2 73 74 69 27 68 97 94 21 109 89 102 70 50 8 11 16 6 62 12 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.65 10 0.43 11 0.14 12 -0.14 13 -0.29 14 -0.29 15 0.1 16 0.66 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.63 22 0.08 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.63 28 -0.15 29 0.28 3 -0.23 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.43 6 -0.57 7 -0.87 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 1 2 16 anion 5 8 9 11 13 14 rings 6 12 15 17 18 19 20 rings 6 22 23 24 25 26 28 rings 6 7 8 9 10 12 15 rings 30 3 0 3 0 0 0 0 1 2