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2012.11.26 50.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18409736196504961016 10165383 225 18408037412707438767 10190206 1 18412261710632519660 10290309 65 18261950747952881474 11135926 11 18273211989695466382 11513181 2 17773026462774479255 11756154 5 18335144240696789235 12107698 1 16805325522108356861 12156800 1 16762598311585865037 12788726 201 18201423737002796344 13726171 33 17896031040777673829 13911987 19 18339626868257374415 14114207 22 15122967092527172541 14856354 85 18271530887354350351 14930077 153 17749676276929066716 14931854 50 18197753558483801741 14955137 171 18266750249525358451 15183329 4 18202278105088602238 15274700 242 18263640671833746034 15276724 80 18272656714837689574 15328829 1 18040438802737103748 15849732 13 18271253797528959219 16087824 20 18341056225116228497 18603816 31 16272204181167248542 19311894 1 18128811022352355390 19958102 18 18340483362525577950 21792961 116 18259979354095577522 23559900 14 18200301247764515944 2818148 4 17609221500163289839 469060 322 17168436964748211013 5265222 85 18114741642120346934 70634741 139 18408320012886836724 7226269 152 18411694405191811482 9896288 288 17700991954412958465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 786.74 17.73 3.91 2.42 38.07 0.61 -1.1 -1.97 -0.15 -3.44 0.09 -4.36 0.7 1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1708.467 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 434.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 75 23 59 77 43 11 14 60 73 25 45 56 44 42 53 46 65 39 47 66 72 41 17 80 31 81 67 57 74 10 79 7 48 68 37 19 82 61 15 62 49 40 33 5 64 58 71 18 28 70 34 50 51 52 22 78 35 55 13 63 26 76 12 36 32 54 29 38 69 8 27 20 24 30 6 9 3 21 2 4 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.34 10 -0.87 11 -0.48 12 -0.62 13 0.37 14 0.28 18 0.41 19 0.2 2 -0.34 20 -0.15 22 0.12 23 0.57 24 -0.14 27 0.16 29 -0.15 3 -0.34 30 -0.15 31 0.3 32 -0.14 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 1.16 38 1.16 39 -0.15 4 -0.34 40 0.14 41 -0.15 42 0.19 5 -0.34 51 0.4 52 0.4 53 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 68 0.15 7 -0.19 72 0.15 8 -0.68 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 10 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 12 18 cation 3 19 25 26 hydrophobe 5 13 14 15 16 17 rings 6 12 18 20 21 22 27 rings 6 24 29 30 32 33 35 rings 6 28 34 36 39 41 42 rings 42 2 0 2 0 0 0 0 1 2