PC-Compounds ::= { { id { id cid 6001 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 2, 3, 7, 4, 9, 5, 11, 6, 12, 6, 13, 14, 8, 15, 10, 16, 10, 21, 22, 23, 24, 25, 26, 27, 28, 17, 29, 18, 30, 19, 31, 20, 32, 18, 33, 34, 20, 35, 36 }, order { single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { 37841, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 38001, 10, -4 }, { 29021, 10, -4 }, { 2008, 10, -3 }, { 2, 10, 0 }, { 55161, 10, -4 }, { 2052, 10, -3 }, { 55601, 10, -4 }, { 3768, 10, -3 }, { 4752, 10, -3 }, { 28937, 10, -4 }, { 55681, 10, -4 }, { 4666, 10, -3 }, { 47688, 10, -4 }, { 38334, 10, -4 }, { 14747, 10, -4 }, { 14619, 10, -4 }, { 52061, 10, -4 }, { 6053, 10, -3 }, { 58261, 10, -4 }, { 2362, 10, -3 }, { 15151, 10, -4 }, { 1742, 10, -3 }, { 60934, 10, -4 }, { 32275, 10, -4 }, { 52829, 10, -4 }, { 23556, 10, -4 }, { 61062, 10, -4 }, { 46636, 10, -4 }, { 53093, 10, -4 }, { 38357, 10, -4 } }, y { { -1863, 10, -4 }, { 3137, 10, -4 }, { 3137, 10, -4 }, { 13137, 10, -4 }, { 13137, 10, -4 }, { 18137, 10, -4 }, { -12278, 10, -4 }, { -17555, 10, -4 }, { -1931, 10, -4 }, { -12347, 10, -4 }, { -1863, 10, -4 }, { 18137, 10, -4 }, { 18206, 10, -4 }, { 28552, 10, -4 }, { -17484, 10, -4 }, { -28405, 10, -4 }, { 28622, 10, -4 }, { 3383, 10, -3 }, { -28333, 10, -4 }, { -3383, 10, -3 }, { 1231, 10, -4 }, { -15426, 10, -4 }, { -7232, 10, -4 }, { -4963, 10, -4 }, { 3507, 10, -4 }, { 23507, 10, -4 }, { 21237, 10, -4 }, { 12768, 10, -4 }, { 15044, 10, -4 }, { 3159, 10, -3 }, { -14281, 10, -4 }, { -31484, 10, -4 }, { 31701, 10, -4 }, { 4003, 10, -3 }, { -3137, 10, -3 }, { -4003, 10, -3 } }, style { annotation { 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, 4, 5, 5, 6, 7, 7, 8, 8, 9, 13, 14, 15, 16, 17, 19 }, aid2 { 2, 3, 7, 4, 9, 5, 6, 6, 13, 14, 8, 15, 10, 16, 10, 17, 18, 19, 20, 18, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 346, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07800000000000000000000000000000000000000003060 C1800000000000C15400001800000000000C008018003200C00000008002204200000200002000 000888000000880820228011108020002080000888070080C00EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7,12-dimethylbenzo[a]anthracene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7,12-dimethylbenzo[a]anthracene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7,12-dimethylbenzo[a]anthracene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7,12-dimethylbenzo[a]anthracene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7,12-dimethylbenzo[a]anthracene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7,12-dimethylbenz[a]anthracene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11 -15-7-3-4-10-19(15)20/h3-12H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ARSRBNBHOADGJU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.125200510" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H16" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.125200510" } }, 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 } } }