59870936 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 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 4 5 11 44 11 5 6 24 8 25 7 26 27 9 28 29 10 30 11 31 32 12 33 17 34 14 15 35 36 16 37 38 18 39 40 19 41 42 20 43 21 45 46 47 48 23 49 22 50 23 51 52 53 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 8 25 3 1 8 5 30 10 33 12 2 1 12 10 34 17 43 20 2 1 18 15 45 21 22 50 1 1 20 17 49 23 22 53 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 47 48 49 50 51 52 53 5.0277 4.5077 4.8129 5.004 3.8991 6.0529 5.6446 2.5648 5.2766 1.6295 4.8531 0.3336 -6.8476 -6.4719 -5.6299 -7.6551 -0.5961 -4.4714 -7.2933 -1.8934 -3.2014 -2.7224 -2.8239 4.8581 3.8622 6.3347 6.956 4.791 6.4689 2.3473 6.1373 4.4368 1.8465 0.1281 -7.2607 -7.629 -5.69 -6.054 -5.3211 -5.9665 -8.4483 -8.0719 -0.3694 4.2294 -4.7046 -6.9083 -8.1748 -6.5284 -2.1179 -2.4729 -1.6897 -3.2516 -3.7693 3.1181 -3.3662 -3.2388 1.7245 2.3617 0.916 -0.5426 2.4783 -1.2921 1.5157 -2.7157 1.68 -1.2039 0.2647 -2.1184 1.2229 0.7129 -1.8958 2.6801 0.8777 -1.6149 -1.474 -0.0903 1.4786 2.1657 1.3659 0.9308 -0.561 -1.0591 3.4376 -1.3166 -0.8012 0.5578 2.6391 -1.3318 -1.4984 0.5635 0.3815 -2.0597 -3.1527 0.9351 1.1249 -0.2334 -4.2903 -1.9746 2.8223 3.3168 3.0151 1.8319 -1.4649 -1.8407 -2.1666 0.1414 0.2329 -1.3211 0.9258 -0.1014 0.69 0.5628 0.8198 0.0731 -0.4616 0.052 -0.1791 -0.5675 0.3588 0.1394 0.1793 0.2932 -0.5846 1.1143 0.0502 -1.2049 0.7837 -0.6334 -1.2219 -1.1446 1.7569 1.5233 -0.0593 1.5094 1.3268 -0.3918 -1.1385 -0.9642 0.5187 -1.0377 1.3667 -0.3516 0.8474 -0.8676 -0.8688 0.3273 -0.4071 1.3027 -0.1029 -1.1452 2.1746 -0.9645 0.1734 0.7578 -1.6738 1.5762 -0.6767 -1.2989 -1.709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03918ED800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10580692 12 18410856573063028097 10864689 126 18336557031724831086 12047536 79 17846500288329967544 13533116 47 18272372013981460584 15352257 5 18260265269699012047 20554085 129 14907908175837737543 439807 62 17968093089176255090 6299153 45 18341056237879596401 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 23.17 4.07 1.04 18.13 1.16 -0.12 0.28 4.42 -4.34 0.17 -0.05 0.34 1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 875.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 38 101 6 25 91 47 14 71 41 9 105 108 59 87 12 75 78 5 31 81 86 16 49 116 67 94 15 89 54 46 2 85 106 70 7 80 23 120 95 30 8 90 102 65 61 118 55 17 33 48 42 98 76 112 29 45 57 27 62 40 110 100 96 60 50 83 127 19 36 4 18 128 119 35 10 103 84 53 74 51 11 21 3 22 93 79 56 20 28 99 104 129 115 68 26 39 13 92 63 109 123 107 97 124 114 72 77 121 24 111 34 88 125 113 69 73 58 64 122 126 52 37 82 43 117 66 32 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 10 -0.15 11 0.66 12 -0.15 15 0.14 17 -0.15 18 -0.29 2 -0.65 20 -0.15 21 -0.29 22 0.28 23 -0.29 24 0.1 25 0.1 3 -0.57 30 0.15 33 0.15 34 0.15 4 -0.05 43 0.15 44 0.5 45 0.15 49 0.15 5 0.09 50 0.15 53 0.15 6 0.09 8 -0.19 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 5 13 14 15 16 18 hydrophobe 23 2 0 2 4 4 0 0 1 1