70271072 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 7 7 7 7 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 2 2 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28 3 8 9 11 16 34 4 10 16 28 18 28 22 44 45 10 12 13 29 30 14 12 15 31 19 20 15 32 33 17 18 21 23 25 36 26 37 22 35 24 24 38 39 27 40 27 41 42 43 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 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 -3.1955 1.4764 -4.2168 -3.7655 1.2471 3.0471 6.208 -2.054 -3.3868 -2.4432 0.1594 -0.7645 -3.538 -1.5074 -0.2031 2.029 3.3215 3.8015 -2.671 -4.545 4.1189 5.4039 5.0911 5.8903 -2.8111 -4.6851 -3.8182 1.8111 -2.5327 -4.2793 -0.501 -1.7799 0.5283 2.1233 3.7542 -1.8811 -5.2355 5.4953 6.8914 -2.1356 -5.4704 -3.9275 1.2079 7.1417 5.8531 1.1645 1.3271 2.0118 3.0039 -0.9662 -2.5019 1.6622 1.584 -0.0205 2.7659 1.7981 1.062 -1.2769 3.4943 2.9918 0.0221 -0.1718 -1.4914 -2.3508 -1.3646 0.8768 0.6151 -1.7248 -0.6874 -3.5125 -2.5261 -3.6001 -2.1846 -0.0899 0.119 0.1423 4.4215 3.5509 2.0278 1.9005 -2.2962 -0.5423 -2.7353 -0.9135 -4.3484 -2.5953 -4.5047 -3.0031 1.4681 2.609 -0.9038 0.6659 -0.6958 0.0641 1.1375 0.6813 -1.2635 -0.2838 -1.7024 0.3314 0.5454 -0.2045 -0.8812 1.0803 1.1767 0.6638 0.1846 0.2147 -1.0829 0.0798 -0.3056 -0.7704 -0.2564 -0.7456 -0.3235 0.8392 0.6375 1.1171 -2.3866 -2.3246 -0.7142 1.5737 1.7568 1.0173 -0.3412 -1.8272 0.245 -0.2478 -1.104 -0.48 1.5863 1.2286 1.4908 -1.6001 -1.2804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430406000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.9766 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.025 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 369 17390814497337283122 10616163 171 18341608157723836126 10906281 52 17915746375601992269 12553582 1 18269260408965427123 12788726 201 17914887648156237345 13631057 29 18336827592872040254 13726171 33 18272384061322995512 14114206 34 18265307600201724613 14251757 5 18411979135547997655 14279260 333 18335696084583006314 14363568 33 17980766252885746147 14790565 3 17908144278824041241 14931854 50 18335124393969600791 15250474 111 18264477413088827890 15721738 202 17314520420604042839 17909252 39 18270966859801786154 19319366 153 17968657091053805555 20775438 99 16761353999399556559 20775530 9 18118675750559643219 221357 26 18338231690812299139 23559900 14 18341317968301206137 238078 22 18413106156230626369 329604 57 18408885174399807462 3493558 16 16810120659873963286 3737641 26 18123471850112411249 4058900 60 17763747594660621953 437815 12 18339921649575699479 44426695 316 13360979282004279443 44880168 125 17274832362793660846 463206 1 18338235968805304920 469060 322 14563114540797304531 5309563 4 18123185964373644703 6898599 12 18261393299957886501 7237137 82 18335144210589611828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.36 12.77 4.69 1.21 13.29 0.3 -0.12 -4.99 -3.84 -5.79 1.27 -0.22 0.01 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.992 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 107 29 106 78 113 7 56 116 45 28 125 121 15 111 120 47 110 91 21 14 90 93 41 108 130 18 60 44 97 77 76 62 31 124 117 101 17 55 42 129 38 66 25 114 34 23 74 5 131 24 112 109 83 69 27 37 49 87 92 118 98 81 82 123 71 67 103 59 22 104 132 11 95 6 39 61 96 26 85 126 127 53 9 65 99 105 86 4 58 46 128 3 57 102 115 40 100 73 33 8 20 12 80 32 51 2 84 88 48 89 119 79 54 43 10 72 133 52 70 13 122 75 64 63 50 35 30 19 94 16 36 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 0.31 10 0.23 11 0.1 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.41 18 0.31 19 -0.15 2 -0.6 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.47 3 -0.42 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.62 7 -0.9 8 -0.15 9 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 donor 1 7 cation 1 7 donor 3 2 5 16 cation 3 5 6 28 cation 5 1 3 4 8 10 rings 6 13 19 20 25 26 27 rings 6 17 18 21 22 23 24 rings 6 5 6 16 17 18 28 rings 6 8 10 11 12 14 15 rings 28 0 0 0 0 0 0 0 1 4