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Sci."},{"key":"ref19\/cit19","unstructured":"Stein, S.; Heller, S.; Tchekhovskoi, D.The IUPAC Chemical Identifier \u2013 Technical Manual, version 1.03 2010;IUPAC:Research Triangle Park, NC;http:\/\/www.iupac.org\/inchi\/download\/version1.03\/INCHI-1-DOC.zip(accessed October 19, 2011)."},{"key":"ref20\/cit20","unstructured":"The IUPAC International Chemical Identifier (InChI);IUPAC:Research Triangle Park, NC;http:\/\/www.iupac.org\/inchi\/(accessed October 19, 2011)."},{"key":"ref21\/cit21","unstructured":"CTFile formats(July 2010);Acclerys:San Diego, CA;https:\/\/community.accelrys.com\/servlet\/JiveServlet\/download\/3451-1-5658\/ctfile.pdf(accessed October 19, 2011)."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1021\/ci00057a005","volume":"28","author":"Weininger D.","year":"1988","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref23\/cit23","first-page":"361","volume":"23","author":"Pospisil P.","year":"2003","journal-title":"J. Rec. Sig. Trans."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"2342","DOI":"10.1021\/ci060109b","volume":"46","author":"Oellien F.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"68","DOI":"10.1021\/ci800340j","volume":"49","author":"Milletti F.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1007\/s10822-010-9338-4","volume":"24","author":"Warr W. A.","year":"2010","journal-title":"J. Comput.-Aided Mol. 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In Proceedings ofEuroMug99,Cambridge, U.K.,October 28\u201329, 1999;http:\/\/www.daylight.com\/meetings\/emug99\/Delany\/taut_html\/index.htm;Daylight:Laguna Niguel, CA(accessed October 19, 2011)."},{"key":"ref33\/cit33","unstructured":"QuacPac Quality Atomic Charges, Proton Assignment and Canonicalization, version 1.3.1 2008;OpenEye:Santa Fe, NM;http:\/\/www.eyesopen.com\/docs\/html\/quacpac\/index.html(accessed October 19, 2011)."},{"key":"ref36\/cit36","unstructured":"Daylight Theory Manual, V4.9 (2\/1\/2008);Daylight:Laguna Niguel, CA;http:\/\/www.daylight.com\/dayhtml\/doc\/theory\/theory.smirks.html(accessed October 19, 2011)."},{"key":"ref37\/cit37","unstructured":"On Sulfoxides the lone pair is treated as a neighbor atom."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"3463","DOI":"10.1021\/jm040031v","volume":"47","author":"Erlanson D. A.","year":"2004","journal-title":"J. Med. 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