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PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16825575996399212613 11089746 13 11095882653218022170 11135609 12 18113905944363332721 12166972 35 17676492774114792876 12236239 1 17748825198893703508 12422481 6 17917714608119298557 12596602 18 17458340827941685736 12633257 1 17489305330380158329 12788726 201 18057880247892638216 13009979 54 18041002847016188125 13140716 1 18196369445095455147 13224815 77 18336262440175454533 13583140 156 18336815425662356797 13782708 43 16733255781987481274 13914758 101 13398638221106775274 14341114 176 18341891917976569768 14787075 74 18186517701025726176 14856354 85 18336831982450540439 14955137 171 18131071554298621256 15183329 4 18411412909019904334 15537594 2 18343297059424511446 15685185 35 17244723492047349196 16110190 28 18271806873199299985 17349148 13 17749107794324115408 17844677 252 17418086625249616992 1813 80 17386005014728457414 18608769 82 18334580182610487946 18927931 339 18409443696257686631 21033648 29 16773213142600101938 21150785 3 15502378945862797010 21267235 1 18410856576830240751 21859007 373 13181923366664697712 22182313 1 18059299746930421109 23081809 10 14908170985123800248 23402539 116 18200861946289631308 23522609 53 18194710204692854544 23559900 14 18129082559138727104 23569914 152 11968107609434555034 23569943 247 17773877494003226286 2838139 119 12247682656075574267 3004659 81 18335698301133426498 335352 9 18411129230730414845 34797466 226 18341904017574448724 350125 39 18409730677045074744 392239 28 18410016572075799035 4015057 19 13695881332409705102 5104073 3 18268419153905685826 59755656 215 18272647914096090622 999808 66 18260836998449795650 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.75 15.16 2.23 1.55 19.34 0.58 -0.21 -4.97 2.83 -1.4 0.16 -1.46 -0.27 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1158.271 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 11 1 -0.68 14 0.28 2 -0.68 24 0.28 27 0.06 28 0.66 3 -0.65 4 -0.57 61 0.4 65 0.4 68 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 15 16 rings 6 5 6 7 8 12 13 rings 6 7 8 9 11 14 17 rings 6 9 11 18 21 23 24 rings 28 10 10 0 0 0 0 0 1 1