PC-Compounds ::= { { id { id cid 44368 }, 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 { 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, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 7, 8, 5, 10, 9, 11, 6, 15, 9, 13, 12, 16, 14, 17, 22, 12, 23, 14, 24, 25, 18, 21, 26, 20, 27, 19, 28, 19, 29, 20, 30, 31, 32, 33, 34, 35 }, order { single, double, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 33, 34, 35 }, conformers { { x { { 37841, 10, -4 }, { 38001, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 37841, 10, -4 }, { 29021, 10, -4 }, { 46772, 10, -4 }, { 46501, 10, -4 }, { 2008, 10, -3 }, { 55095, 10, -4 }, { 2, 10, 0 }, { 38001, 10, -4 }, { 5523, 10, -3 }, { 2008, 10, -3 }, { 29282, 10, -4 }, { 47274, 10, -4 }, { 29021, 10, -4 }, { 3847, 10, -3 }, { 2, 10, 0 }, { 46719, 10, -4 }, { 5187, 10, -3 }, { 14747, 10, -4 }, { 60442, 10, -4 }, { 14619, 10, -4 }, { 60659, 10, -4 }, { 14747, 10, -4 }, { 24004, 10, -4 }, { 52775, 10, -4 }, { 29045, 10, -4 }, { 38696, 10, -4 }, { 14619, 10, -4 }, { 49756, 10, -4 }, { 52124, 10, -4 }, { 43681, 10, -4 } }, y { { -2337, 10, -4 }, { -12752, 10, -4 }, { 2663, 10, -4 }, { 2663, 10, -4 }, { 12663, 10, -4 }, { 17663, 10, -4 }, { -1803, 10, -3 }, { -1738, 10, -3 }, { 12663, 10, -4 }, { -2406, 10, -4 }, { -2285, 10, -4 }, { -12822, 10, -4 }, { 28078, 10, -4 }, { -12201, 10, -4 }, { 17731, 10, -4 }, { -28445, 10, -4 }, { -27786, 10, -4 }, { 33356, 10, -4 }, { -33356, 10, -4 }, { 28147, 10, -4 }, { 32977, 10, -4 }, { 15763, 10, -4 }, { 756, 10, -4 }, { 855, 10, -4 }, { -15901, 10, -4 }, { -15195, 10, -4 }, { 14569, 10, -4 }, { -31698, 10, -4 }, { -30645, 10, -4 }, { 39555, 10, -4 }, { -39551, 10, -4 }, { 31227, 10, -4 }, { 27573, 10, -4 }, { 36015, 10, -4 }, { 38382, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 13, 15, 16, 17, 18 }, aid2 { 2, 3, 4, 7, 8, 5, 10, 9, 11, 6, 15, 9, 13, 12, 16, 14, 17, 12, 14, 18, 20, 19, 19, 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 { 399, 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 '00000371C07800000000000000000000000000000000000000003060 C1830000000000C15400001800000000000C008018003200C00000008002204200000200002000 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-methylbenzo[a]pyrene" }, { 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-methylbenzo[a]pyrene" }, { 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-methylbenzo[a]pyrene" }, { 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-methylbenzo[a]pyrene" }, { 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-methylbenzo[a]pyrene" }, { 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-methylbenzo[a]pyrene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H14/c1-13-4-2-7-17-18-11-10-15-6-3-5-14-8-9-16 (12-19(13)17)21(18)20(14)15/h2-12H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PYVWGNPFWVQISD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 69, 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 "266.109550447" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "266.3" }, { 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=C3C=CC4=C5C3=C(C2=CC=C1)C=CC5=CC=C4" }, { 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=C3C=CC4=C5C3=C(C2=CC=C1)C=CC5=CC=C4" }, { 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 "266.109550447" } }, count { heavy-atom 21, 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 } } }