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ncbi.nlm.nih.gov 2012.11.26 10 15 17022905622891408239 10693767 8 10375860875056792476 11497681 19 8502382152867234032 11578821 258 18195807368013210977 11991303 11 17060052709061678215 1200032 147 17702956820746783011 12013929 29 18338241595830147780 12422481 6 16877936140446440814 131258 38 11460719406143948793 1361 4 8574441924221796904 13885169 86 18409728477890073913 14415360 78 18260535758629525021 14565420 104 18188487974070431635 14931854 50 14476957849026719003 15183329 4 15195570104493556878 15320295 40 14189294808433168934 15324884 4 16156217673804755215 15338160 23 18043252542206285834 15357212 105 17969515986151043140 15475509 35 11891337569216742340 15840311 113 18334858299064678204 16096371 109 17969779687851255139 16112460 7 18413389856111763864 18393751 57 18040995120976495395 19315092 285 11097857372170816926 19438510 23 18341336621659813203 19958102 18 13973966514893311548 2026 5 10447660080037653508 20691028 202 18409165554070446880 20775438 99 10662372693233533676 21033648 29 18114455747559141082 21521239 73 13110959816945852182 22122407 14 18411705395644104392 23536364 44 13182745840001726659 27425 322 18413670201480193662 2838139 119 17846770823787182850 3504750 166 8573617315743150726 3552219 110 18267008644076126567 4112364 45 17676785239786297757 4258327 124 18202561792120702325 50009960 94 14130209372649131441 5718773 13 9223225243805723553 57724786 102 18340482283924368286 5911458 16 18272370853982276457 59682541 52 15554448457731652644 70251023 43 9871742499178558434 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 20.65 4.59 1.97 2.44 2.13 0.72 28.75 -2.77 -1.85 -2.02 0.3 -0.99 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1471.899 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 19 24 77 64 58 44 60 7 26 39 68 75 27 79 45 65 74 73 31 53 51 55 42 59 9 18 54 81 41 30 71 69 35 83 80 23 62 66 70 22 47 82 16 38 29 5 46 84 85 78 32 50 43 56 57 8 40 67 15 52 72 37 61 48 28 33 12 13 63 3 11 21 76 4 34 2 14 17 49 25 6 20 10 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 19 0.01 2 -0.57 21 -0.15 22 -0.14 23 0.44 24 0.14 25 -0.29 27 0.14 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 46 0.15 5 -0.81 50 0.15 51 0.37 52 0.4 57 0.15 6 -0.47 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.73 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 22 24 25 26 27 28 rings 6 29 30 31 32 33 34 rings 6 6 13 17 18 19 21 rings 35 4 4 0 0 0 0 0 1 2