67014182 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 9 8 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 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 13 13 14 14 14 15 17 18 18 19 21 21 22 22 23 23 24 24 25 25 25 26 27 27 28 28 29 21 50 13 20 38 12 16 6 19 25 16 17 20 20 26 12 15 17 13 14 30 31 15 16 19 18 32 33 21 34 35 36 22 23 24 37 39 40 26 41 27 42 28 43 44 45 46 47 29 48 29 49 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 47 48 49 50 0.4803 7.0328 3.311 -2.8815 -4.6317 -4.4844 1.0062 1.999 -1.3268 5.0399 -2.9515 -1.8324 3.5457 5.3313 -1.8939 -3.4481 -0.2056 -1.2315 -3.7353 2.0497 6.8279 -0.3931 -1.7021 -0.1826 -5.6778 0.7568 -1.1238 0.396 -0.0747 5.4725 5.5395 3.0485 3.1208 4.8587 4.8846 -1.5526 -3.7409 4.0992 7.3171 7.2905 -1.3716 -2.5194 0.1964 -5.509 -6.6382 -5.6507 0.7094 -1.4898 1.213 7.9937 5.2465 -3.1722 -0.1689 0.0583 -2.8669 -1.7499 -0.2424 1.018 -0.3347 -1.2534 -1.8725 0.3914 -1.0222 -2.1564 -1.5526 -1.1266 0.1569 1.6552 -2.9899 0.2184 -2.3393 0.9751 2.8494 1.6742 -3.806 1.3789 4.0626 2.8873 4.0815 -1.698 -0.2862 -1.988 -0.5631 -3.1365 -1.7341 -2.1519 -3.8366 0.1763 -1.3773 -2.8147 1.2886 2.8519 0.752 -4.1647 -3.2895 -4.6442 2.0234 4.9926 2.9024 -3.2713 1.792 2.4713 -1.4253 1.1155 0.5807 1.3239 -1.1339 -2.9321 -0.8082 -0.0733 -0.3603 0.2972 -0.2847 1.1261 -1.1983 0.7516 -1.5726 0.6868 -0.4457 -1.8496 1.3385 -2.668 0.1409 1.6061 0.9102 -3.3154 0.5141 1.9793 1.4333 -0.9787 0.0672 -0.4351 0.6162 0.9865 2.0348 -2.031 -1.1191 -1.9609 1.5215 0.4677 -3.0102 -0.5764 2.0402 1.9286 0.8379 0.2097 -4.1867 0.0893 2.6945 2.5822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FE8E2600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.5842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18056489356824359905 10930396 42 17844502471233115754 11578080 2 18191579955697926933 11582403 64 16621785961439222084 11963148 33 16689630772771431327 12035758 1 17987532428975053497 12128747 34 17341258057127867222 12788726 201 18194994939453862238 13009979 54 18335999600819423766 133893 2 17486200421244266973 13583140 156 17487600954514059442 14068700 675 18261115170981777162 14950920 106 18338221667191521794 15324884 4 16628589932897329197 15475509 35 17758133857545576915 15513586 35 17558803270418678552 16708801 149 12101262892198463162 17780758 139 18266166241917126674 19315092 285 18260830427940726894 20600515 1 17844831242653492153 20642791 105 18334862667421016509 21304303 282 17907569230058374293 21344244 78 16844186708589428371 21639891 77 18411694366548032137 22956985 138 17979906430487373578 23366157 5 17765727102068408605 23419403 2 18269549619500251829 23559900 14 17751919366623220071 3380486 145 16844999126848055620 3411729 13 17126507316915312409 345986 75 18335997435849789022 350125 39 16541364438594418069 3886686 26 17618793448736610254 4366758 6 17614839617549599565 484985 159 17827344493977087382 56638632 33 18116994583752579394 57527293 21 17346313851646111310 57527358 35 16373015121116456965 6636798 310 18192124072357113106 7364860 26 16625497225895244213 90316 7 18057910003125189005 9841814 1 17770244926484973751 9981440 41 17270867348006818516 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.78 11.17 5.65 2.76 17.54 4.74 -1.84 -21.47 8.12 -2.56 4.57 2.31 1.26 -1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1210.61 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 53 15 20 10 67 42 75 45 80 69 101 33 37 29 46 96 54 77 3 50 94 5 22 100 74 31 36 21 73 89 18 58 88 39 95 41 66 85 14 43 78 87 65 6 71 28 76 48 90 27 51 63 57 81 91 7 19 44 40 79 38 24 102 62 56 30 93 17 32 60 52 34 98 68 12 49 61 59 84 103 55 82 26 72 2 11 35 97 9 47 23 92 83 16 8 70 4 64 25 13 86 99 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.19 12 0.31 13 0.37 15 -0.15 16 0.54 17 0.31 19 -0.3 2 -0.68 20 0.72 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 0.26 26 0.16 27 -0.15 28 -0.15 29 0.19 3 -0.87 36 0.15 37 0.15 38 0.4 4 -0.57 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.4 6 -0.71 7 -0.62 8 -0.62 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 11 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 7 acceptor 3 4 6 16 cation 4 3 7 8 20 cation 5 5 6 11 16 19 rings 6 18 23 24 27 28 29 rings 6 4 9 11 12 15 16 rings 6 7 8 17 20 22 26 rings 29 0 0 0 0 0 0 0 1 3