PC-Compound ::= { id { id cid 8671 }, 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, 36 }, element { c, c, 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 2, 6, 12, 5, 11, 4, 6, 14, 5, 13, 24, 23, 8, 12, 15, 11, 16, 10, 14, 17, 13, 18, 25, 26, 27, 28, 19, 30, 20, 29, 21, 32, 22, 31, 20, 34, 33, 22, 35, 36 }, order { single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 36 }, conformers { { x { { 7407, 10, -3 }, { 7407, 10, -3 }, { 5675, 10, -3 }, { 5675, 10, -3 }, { 6541, 10, -3 }, { 6541, 10, -3 }, { 9207, 10, -3 }, { 9207, 10, -3 }, { 38749, 10, -4 }, { 38749, 10, -4 }, { 8301, 10, -3 }, { 8301, 10, -3 }, { 4781, 10, -3 }, { 4781, 10, -3 }, { 101382, 10, -4 }, { 101382, 10, -4 }, { 29438, 10, -4 }, { 29438, 10, -4 }, { 11082, 10, -3 }, { 11082, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 6541, 10, -3 }, { 6541, 10, -3 }, { 82938, 10, -4 }, { 82938, 10, -4 }, { 47882, 10, -4 }, { 47882, 10, -4 }, { 10131, 10, -3 }, { 10131, 10, -3 }, { 2951, 10, -3 }, { 2951, 10, -3 }, { 116177, 10, -4 }, { 116177, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { 10777, 10, -4 }, { -10777, 10, -4 }, { 10777, 10, -4 }, { -10777, 10, -4 }, { 5425, 10, -4 }, { -5425, 10, -4 }, { 5425, 10, -4 }, { -5425, 10, -4 }, { 162, 10, -2 }, { -162, 10, -2 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -16977, 10, -4 }, { 16977, 10, -4 }, { -16977, 10, -4 }, { 16977, 10, -4 }, { -8546, 10, -4 }, { 8546, 10, -4 }, { 8546, 10, -4 }, { -8546, 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, aromatic, aromatic }, aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 15, 16, 17, 18, 19, 21 }, aid2 { 2, 6, 12, 5, 11, 4, 6, 14, 5, 13, 8, 12, 15, 11, 16, 10, 14, 17, 13, 18, 19, 20, 21, 22, 20, 22 } } } } } }, 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 "2011.04.04" }, value fval { 325, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, 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 "2011.04.04" }, 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 "2011.04.04" }, value sval "pentacene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "pentacene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "pentacene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "pentacene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "pentacene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11 -21(22)13-19(20)9-15(16)5-1/h1-14H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "SLIUAWYAILUBJU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 67, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 27810955, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C22H14" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 27834656, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1=CC=C2C=C3C=C4C=C5C=CC=CC5=CC4=CC3=CC2=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C1=CC=C2C=C3C=C4C=C5C=CC=CC5=CC4=CC3=CC2=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 27810955, 10, -5 } } }, count { heavy-atom 22, 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 } }