PC-Compounds ::= { { id { id cid 5460712 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { c, c, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 2, 9, 11, 10, 12, 4, 9, 13, 10, 14, 6, 11, 15, 12, 16, 8, 13, 17, 14, 18, 31, 32, 33, 34, 35, 36, 19, 37, 20, 38, 21, 39, 22, 40, 20, 23, 24, 22, 25, 26, 27, 41, 28, 42, 29, 43, 30, 44, 28, 45, 46, 30, 47, 48 }, order { single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 57364, 10, -4 }, { 66024, 10, -4 }, { 48703, 10, -4 }, { 57364, 10, -4 }, { 66183, 10, -4 }, { 75204, 10, -4 }, { 39523, 10, -4 }, { 48544, 10, -4 }, { 48703, 10, -4 }, { 66024, 10, -4 }, { 57203, 10, -4 }, { 75124, 10, -4 }, { 39603, 10, -4 }, { 57524, 10, -4 }, { 66016, 10, -4 }, { 84683, 10, -4 }, { 30044, 10, -4 }, { 48711, 10, -4 }, { 7537, 10, -3 }, { 84767, 10, -4 }, { 29961, 10, -4 }, { 39357, 10, -4 }, { 75196, 10, -4 }, { 9464, 10, -3 }, { 20087, 10, -4 }, { 39531, 10, -4 }, { 8494, 10, -3 }, { 94727, 10, -4 }, { 2, 10, 0 }, { 29787, 10, -4 }, { 43334, 10, -4 }, { 71393, 10, -4 }, { 51798, 10, -4 }, { 80457, 10, -4 }, { 3427, 10, -3 }, { 62929, 10, -4 }, { 60611, 10, -4 }, { 90016, 10, -4 }, { 24711, 10, -4 }, { 54116, 10, -4 }, { 69791, 10, -4 }, { 99973, 10, -4 }, { 14754, 10, -4 }, { 44936, 10, -4 }, { 84916, 10, -4 }, { 100109, 10, -4 }, { 14619, 10, -4 }, { 29811, 10, -4 } }, y { { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 25693, 10, -4 }, { 20484, 10, -4 }, { -20484, 10, -4 }, { -25693, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 20415, 10, -4 }, { 10068, 10, -4 }, { -10068, 10, -4 }, { -20415, 10, -4 }, { 36541, 10, -4 }, { 25764, 10, -4 }, { -25764, 10, -4 }, { -36541, 10, -4 }, { 42038, 10, -4 }, { 36614, 10, -4 }, { -36614, 10, -4 }, { -42038, 10, -4 }, { 53339, 10, -4 }, { 42113, 10, -4 }, { -42113, 10, -4 }, { -53339, 10, -4 }, { 59065, 10, -4 }, { 53414, 10, -4 }, { -53414, 10, -4 }, { -59065, 10, -4 }, { 81, 10, -2 }, { -81, 10, -2 }, { 23453, 10, -4 }, { 6907, 10, -4 }, { -6907, 10, -4 }, { -23453, 10, -4 }, { 39579, 10, -4 }, { 22602, 10, -4 }, { -22602, 10, -4 }, { -39579, 10, -4 }, { 56376, 10, -4 }, { 38951, 10, -4 }, { -38951, 10, -4 }, { -56376, 10, -4 }, { 65265, 10, -4 }, { 56493, 10, -4 }, { -56493, 10, -4 }, { -65265, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 29 }, aid2 { 2, 9, 11, 10, 12, 4, 9, 13, 10, 14, 6, 11, 15, 12, 16, 8, 13, 17, 14, 18, 19, 20, 21, 22, 20, 23, 24, 22, 25, 26, 27, 28, 29, 30, 28, 30 } } } } } }, 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 { 516, 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 C1830000000000C15400001800000000000C008018003000C00000008002204200000200002000 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 "heptacene" }, { 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 "heptacene" }, { 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 "heptacene" }, { 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 "heptacene" }, { 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 "heptacene" }, { 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 "heptacene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8- 4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KDEZIUOWTXJEJK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 86, 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 "378.140850574" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H18" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "378.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=CC=CC7=CC6=CC5=CC4=CC3=CC2=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=CC=CC7=CC6=CC5=CC4=CC3=CC2=C1" }, { 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 "378.140850574" } }, count { heavy-atom 30, 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 } } }