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ncbi.nlm.nih.gov 2012.11.26 10 15 17346874551205292650 10190206 1 12252182939713970119 10319688 67 16343977013992966959 10369192 42 9727627298375186513 10674148 151 15791731867330698373 11135609 99 18410294709752345558 11136131 41 17836923773885769097 11456790 92 18340501002225372977 1200032 147 11671778269993893868 12013929 112 16878210980226375111 12035758 1 16056884662920646611 12166972 35 17749112184202639956 12422481 6 17704359861559792359 12838862 33 16773796971201899349 12954195 1 14923940107647845997 13583140 156 18197789997592527405 13782708 43 17748825241294951607 14068700 675 18261115132443161648 14930077 153 8574129666423425595 15183329 4 14056721236130319719 15320295 40 17846206749380660877 16126227 98 10735864080488446122 17980427 23 15984809463353401813 18603816 31 17967248698152525387 19841028 212 18260546736518487330 20028762 73 18410578362240993578 20105231 36 18269839711036380678 21033648 29 16271377305177867569 22122407 14 13398332621320544210 23559900 14 18339360894419112689 23569914 152 12397393220702947560 255183 313 16917340420560535789 2747138 104 18343018844981781330 2838139 119 10231746752586623570 437815 12 17167867465054144261 474113 269 18411411800781321919 50009960 94 18337663239000653035 5718773 13 18333450915712717418 6009941 240 18115861902577459429 9896288 288 17913211953828137368 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 20.09 3.85 2.09 5.16 0.72 -1.04 -20.51 8.55 -0.21 1.74 -0.54 -0.45 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1473.264 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 37 40 29 47 43 15 18 57 20 62 54 61 31 49 32 22 42 51 52 39 27 48 55 50 33 7 14 38 46 45 60 16 26 21 4 59 53 28 10 56 13 24 6 30 8 17 11 34 23 25 63 9 35 44 5 2 19 58 41 3 36 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 2 -0.57 20 0.01 21 -0.15 22 -0.14 24 0.44 25 0.14 26 -0.29 28 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 49 0.15 5 -0.81 50 0.37 51 0.4 59 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 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 22 25 26 27 28 rings 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 29 30 31 32 33 34 rings 6 6 13 17 18 20 21 rings 35 4 4 0 0 0 0 0 1 2