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2012.11.26 10 15 18335423439920983763 10369192 42 17346880032005484205 106641 1 18187088365104583363 10693767 8 10951783958581792612 10838868 160 18268138933461053120 10906281 52 18411703201385528310 10939801 23 18410014351319639980 11135609 99 8502368928393878232 11386260 185 14405175193120366962 11408170 253 17988652869208998961 12539765 74 18272940427540081894 12596602 18 17822573803202637371 12895837 130 18343021129287165503 13167372 99 18411133598384996434 13668630 136 10231753383667761035 14251764 18 18409165511088774391 14394314 77 18410860945435518873 14849402 71 18335985367050248349 14931854 50 12751243588096329733 14933364 13 18411139104338001491 15183329 4 18272922813356402079 15188451 53 11458424643497977422 15419008 145 18042675114740854128 15461852 350 17703782636005367727 1577012 14 18343577438873370727 15840311 113 18334862675335568636 16126227 98 18410013268591657819 16989713 51 17059201718028858095 20281389 69 18334857182067258275 20526848 3 18413390934005175346 20621476 66 18342457032319149446 21130935 74 18040436555800107675 21298829 104 18337111263247517380 21304303 64 18260546753192109796 21521239 73 11095888168530809524 21585482 111 18260827064739592564 21756936 100 18413384342016970183 22224240 67 17603586326982865539 23081809 10 18200578255184389422 23559900 14 15123214555399831443 3663271 9 18187082828390891043 3711267 37 18271818903456113305 406291 66 8646772183641352360 4073 2 18259989305239910370 5104073 3 17749102335980371874 5718773 13 9295296032252034504 5758199 1 18187085065931480842 58083652 198 17968919925560941846 5911458 16 18413112770723095648 59682541 35 17603873324944211521 6081469 158 11239998936890054833 6201320 221 15625125040350495684 6328613 192 18412544327574827704 636775 72 18269269231166292248 9953998 17 17385728002507779307 999808 66 11599422747323944277 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.13 26.19 3 0.97 10.68 2.02 -0.21 20.54 4.78 3 -0.24 -0.87 -0.17 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 32 33 31 74 8 59 10 13 51 61 79 83 55 7 22 63 90 24 2 37 92 84 75 34 45 19 38 58 72 44 46 48 67 93 78 65 56 68 17 98 20 30 76 28 86 3 26 43 87 35 40 60 11 52 89 50 71 91 96 73 81 94 97 29 57 62 5 82 64 70 27 77 47 69 15 53 23 21 66 36 6 88 42 18 9 12 49 39 16 4 25 14 41 80 95 99 54 85 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.43 10 -0.14 11 0.32 12 0.46 13 0.12 14 -0.15 15 0.57 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.63 26 0.28 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.58 40 0.15 41 0.15 5 -0.55 6 -0.71 7 -0.23 8 -0.42 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 donor 3 6 7 12 cation 5 4 6 7 8 12 rings 6 13 17 18 19 22 23 rings 6 9 10 14 16 21 24 rings 27 0 0 0 0 0 0 0 1 3