PC-Compound ::= { id { id cid 9142 }, 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 }, element { c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20 }, aid2 { 3, 6, 7, 4, 5, 8, 5, 9, 6, 10, 12, 11, 14, 16, 13, 15, 19, 23, 20, 24, 18, 22, 17, 21, 20, 25, 19, 26, 17, 27, 18, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 37841, 10, -4 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 3768, 10, -3 }, { 3768, 10, -3 }, { 2008, 10, -3 }, { 55601, 10, -4 }, { 55601, 10, -4 }, { 2008, 10, -3 }, { 4666, 10, -3 }, { 29021, 10, -4 }, { 29021, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 55681, 10, -4 }, { 2, 10, 0 }, { 55681, 10, -4 }, { 14747, 10, -4 }, { 60934, 10, -4 }, { 14747, 10, -4 }, { 60934, 10, -4 }, { 46636, 10, -4 }, { 29094, 10, -4 }, { 29094, 10, -4 }, { 46636, 10, -4 }, { 14619, 10, -4 }, { 61062, 10, -4 }, { 14619, 10, -4 }, { 61062, 10, -4 } }, y { { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -20415, 10, -4 }, { 20415, 10, -4 }, { -10068, 10, -4 }, { 10068, 10, -4 }, { -10068, 10, -4 }, { 10068, 10, -4 }, { 25693, 10, -4 }, { -25693, 10, -4 }, { 25693, 10, -4 }, { -25693, 10, -4 }, { 20484, 10, -4 }, { -20484, 10, -4 }, { -20484, 10, -4 }, { 20484, 10, -4 }, { 6907, 10, -4 }, { -6907, 10, -4 }, { -6907, 10, -4 }, { 6907, 10, -4 }, { 31893, 10, -4 }, { -31892, 10, -4 }, { 31892, 10, -4 }, { -31893, 10, -4 }, { 23564, 10, -4 }, { -23564, 10, -4 }, { -23564, 10, -4 }, { 23564, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, aid2 { 3, 6, 7, 4, 5, 8, 5, 9, 6, 10, 12, 11, 14, 16, 13, 15, 19, 20, 18, 17, 20, 19, 17, 18 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 304, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C07800000000000000000000000000000000000000003060C1 830000000000C15400001800000000000C008018003000C0000000800220420000020000200000 0888000000880820228011108020002080000888070080C00EC000020000100000800004000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "perylene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "perylene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "perylene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "perylene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "perylene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20( 14)18)15(9-1)19(13)17/h1-12H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "CSHWQDPOILHKBI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2520939, 10, -4 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H12" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 25230928, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2520939, 10, -4 } } }, count { heavy-atom 20, 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 1 } }