68741715 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 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 10 15 9 21 22 46 7 12 11 12 12 18 33 8 9 10 13 11 14 16 17 28 20 29 19 30 31 21 32 20 34 22 35 36 23 24 37 38 39 40 25 41 26 42 27 43 27 44 45 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 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 1.826 2.5848 -5.0795 -0.3648 -1.2668 -2.67 0.8965 1.9577 1.109 2.457 0.0117 -1.3597 2.4889 3.488 1.2406 0.4075 3.5199 -3.8348 -0.1053 4.0194 1.7745 -5.0842 -1.2578 -0.2012 -2.5062 -1.4494 -2.602 2.1129 3.9083 1.1556 1.9731 -0.2776 -2.7508 3.9342 -3.8123 -3.8721 4.8244 2.3363 -5.9805 -5.1255 -1.1979 0.6884 -3.4035 -1.5239 -3.5738 -5.8918 1.0648 -2.9918 -0.6728 -0.5643 -2.6252 -0.9478 -0.9733 -0.071 -2.2209 0.8804 -3.0221 -1.4059 -0.1708 1.7323 2.7805 -4.2642 0.6811 -1.7195 2.911 1.6327 -4.3759 -0.9388 2.5298 3.4131 2.651 3.5343 3.1532 -0.9059 2.4732 3.1174 3.4505 -5.039 -0.0298 0.6031 -2.6543 -1.9664 2.2935 -5.2072 -1.5189 0.0165 2.1379 3.7127 2.3525 3.924 3.2455 -0.1764 -1.8514 -0.6457 1.9862 0.5867 -0.3057 0.5164 0.3446 0.7052 -0.23 -0.184 -0.5434 0.2505 1.991 0.2126 -1.8255 -1.1239 2.3876 0.2186 -1.1675 1.4985 -1.236 0.5893 -1.8547 0.1302 -1.2441 0.7409 0.0536 2.699 -0.4629 -2.8658 -1.3637 -1.4439 0.9384 3.3885 0.7912 -0.8484 1.8065 -1.6378 0.3489 0.0551 -2.8666 0.6778 -1.7783 1.7519 0.5297 2.1844 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0418EA5300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.4499 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17692260633607671000 114674 6 17110698100206907957 11513181 2 18200315416782303183 12422481 6 18334012766302470721 13140716 1 17902790000482126953 13149001 5 17691968159245692599 13965767 371 18269262616441240570 14955137 171 18047763872874775418 15297060 5 17912957098657742513 15403338 16 17168961500841204763 15420108 30 17763461020866277257 17980427 23 17049912106961011750 17980427 26 16629944629901404538 1979834 28 18338809995811205179 20600515 1 17769940408787271528 20739085 24 18339375118543870211 20775438 99 17905009627539720063 22113638 7 17977100481266531517 23419403 2 17703519805176019524 2818148 4 17904519253432099285 350125 39 18341619161688446506 35225 105 16678297796679097584 392239 28 17615376570720119248 445580 8 18191025796856094765 474 4 15305876787515517350 484985 159 15002978393531009224 57527295 17 15021011243463406204 5895379 119 17552085412352969302 6287921 2 18052247406341176877 9925002 15 17619051168000416399 9981440 41 17551460623449929648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.53 6.7 6.16 1.91 5.6 2.43 0.23 1.49 2.87 0.03 -1.66 -0.64 -0.96 3.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1157.862 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 66 88 102 117 19 69 65 70 90 91 124 120 58 35 94 125 106 28 32 87 42 101 54 26 30 78 109 31 79 119 21 56 55 3 111 72 12 41 99 85 36 33 93 81 37 2 121 71 23 108 53 113 105 47 25 97 84 110 10 52 14 45 96 48 40 17 104 83 11 9 114 123 39 68 122 89 100 95 86 82 51 4 38 126 75 16 59 18 20 27 116 115 13 62 15 43 74 73 57 103 44 22 7 64 49 92 60 63 80 98 5 118 76 61 6 77 8 112 24 50 46 34 67 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.33 10 0.1 11 0.26 12 0.72 13 -0.15 14 -0.15 15 0.37 16 -0.15 17 -0.15 18 0.37 19 -0.14 2 -0.08 20 -0.15 21 -0.11 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.68 32 0.15 33 0.4 34 0.15 37 0.15 38 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 5 -0.57 6 -0.87 7 0.31 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 donor 4 4 5 6 12 cation 5 2 9 11 16 21 rings 6 19 23 24 25 26 27 rings 6 4 5 7 9 11 12 rings 6 8 10 13 14 17 20 rings 27 0 0 0 0 0 0 0 1 3