PC-Compound ::= { id { id cid 320871 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 19 }, aid2 { 11, 15, 16, 34, 17, 35, 6, 7, 20, 21, 9, 10, 22, 8, 23, 24, 11, 14, 27, 28, 29, 25, 26, 30, 12, 13, 16, 15, 17, 15, 31, 18, 19, 19, 32, 33 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 80785, 10, -4 }, { 80785, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 2866, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 49272, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 86118, 10, -4 }, { 86118, 10, -4 } }, y { { -2, 10, 0 }, { 2, 10, 0 }, { -20346, 10, -4 }, { 20346, 10, -4 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { -38, 10, -2 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -2, 10, 0 }, { -262, 10, -2 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 }, { -2, 10, 0 }, { 81, 10, -2 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { -23508, 10, -4 }, { 23508, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 16, 17, 18 }, aid2 { 13, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 41, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E0703800000000000000000000000000000000000000304000 000000000000810000001A00000800000D048098003206800002008802A0520000020000242000 0888010608C808263682151280714024E011089987CBC8F08E8100010000180000020002000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5,8-dihydroxy-2-isopentyl-naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5,8-dihydroxy-2-(3-methylbutyl)naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5,8-dihydroxy-2-(3-methylbutyl)naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(3-methylbutyl)-5,8-bis(oxidanyl)naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5,8-dihydroxy-2-isoamyl-1,4-naphthoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C15H16O4/c1-8(2)3-4-9-7-12(18)13-10(16)5-6-11(17)14 (13)15(9)19/h5-8,16-17H,3-4H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "QDNWFMQUTASDFB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 260104859, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C15H16O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 26028514, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)CCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)CCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 746, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 260104859, 10, -6 } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 354 } }