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1.5163 0.8835 -0.5431 -0.2777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013E63DD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.8351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15985103011487702482 10319926 262 17418101996330868633 10674148 151 16515397453107138373 11089746 13 8862650305824548906 11211813 128 18335419042444444506 11497681 19 18261952926587529130 12166972 35 17822008731081756076 12236239 1 18410582812016412125 12596602 18 17846217735258086626 12760667 363 18040718052097848137 13533116 47 18336269058256243173 13914758 101 11025517216803317104 14068700 675 18409449197662828329 14257110 125 9439403540704812607 14394314 77 18339081488683085553 14705955 166 16558758884096633107 14849402 71 18201152274270917808 15183329 4 12179840594081901928 15188451 53 18272929440765246519 15320294 125 18342174492787039047 15350500 55 12535362168681256683 15728490 51 18413386553940594542 17780758 139 18060136523093510721 17857418 61 18409169926404663111 1813 80 18260559887170303517 19377110 9 18342178890664594928 19784866 240 18261111894079524805 20028762 73 18411419514231998654 20105231 36 16272212982055995102 21033648 29 15195021427006597633 21267235 1 18334858316481982486 21315759 148 17346323648735298462 21585482 111 11527407982020027355 21756936 100 9871461041396989349 21792938 703 18261410948769795806 22061861 79 16660362606172343319 22122407 14 12391512039795307307 23389318 12 17822015320500701774 23522609 53 18119562940031327044 23559900 14 17532379853966278477 3004659 81 18040430014268716814 312425 54 17774449273770305258 3383291 50 18341051912864061379 3411729 13 16986870387674965304 3472631 163 8430310247043480394 3729539 64 16660915609055445459 3882209 13 16052905655115675199 397830 11 17846770824177742256 4015057 19 17168438145896301277 4098825 35 16660639627057043613 46194498 28 16733546160257193549 463206 1 18267585887337842527 5028188 123 18340215077757040702 5104073 3 17917433150486390713 559249 180 18410575072754077661 59521660 218 17241053201884492652 5969126 39 17531240626517408836 7970288 3 18408319986473571443 9953998 17 17489585658342190131 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.53 20.3 2.4 1.56 20.84 0.24 0.07 -14.06 6.62 -2.93 -0.17 0.29 0.56 -2.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1179.481 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 5 63 71 31 12 77 50 40 86 46 61 73 8 81 23 39 34 80 16 48 20 78 79 76 13 82 7 53 83 55 60 18 27 28 32 21 26 25 24 85 38 45 66 35 84 54 58 70 52 10 9 44 68 72 62 56 43 75 67 64 41 30 36 22 47 59 17 69 65 29 33 49 19 42 14 57 37 15 4 6 2 3 11 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 0.3 11 0.3 13 0.54 14 0.14 15 0.66 17 -0.14 18 0.14 19 0.17 2 -0.43 20 0.09 22 0.31 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.57 4 -0.57 46 0.15 47 0.15 48 0.15 5 -0.66 6 -0.62 7 0.06 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 7 1 3 acceptor 1 4 acceptor 1 6 acceptor 6 12 14 16 17 18 19 rings 6 20 21 22 24 25 26 rings 6 5 7 8 9 10 11 rings 6 6 17 19 21 22 23 rings 28 0 0 0 0 0 0 0 1 1