PC-Compounds ::= { { id { id cid 130801 }, 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 }, element { 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 2, 3, 9, 4, 11, 5, 7, 6, 8, 12, 18, 19, 10, 14, 8, 20, 21, 12, 22, 13, 15, 13, 23, 24, 25, 16, 26, 17, 27, 17, 28, 29 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, double, 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 }, conformers { { x { { 65251, 10, -4 }, { 56591, 10, -4 }, { 65251, 10, -4 }, { 47931, 10, -4 }, { 74714, 10, -4 }, { 38831, 10, -4 }, { 56591, 10, -4 }, { 47931, 10, -4 }, { 74714, 10, -4 }, { 38751, 10, -4 }, { 56752, 10, -4 }, { 8055, 10, -3 }, { 47771, 10, -4 }, { 29562, 10, -4 }, { 29396, 10, -4 }, { 20084, 10, -4 }, { 2, 10, 0 }, { 80087, 10, -4 }, { 72203, 10, -4 }, { 56591, 10, -4 }, { 42562, 10, -4 }, { 7664, 10, -3 }, { 62157, 10, -4 }, { 8675, 10, -3 }, { 47795, 10, -4 }, { 29682, 10, -4 }, { 2942, 10, -3 }, { 1475, 10, -3 }, { 14619, 10, -4 } }, y { { 2991, 10, -4 }, { -2009, 10, -4 }, { 12991, 10, -4 }, { 2991, 10, -4 }, { 16038, 10, -4 }, { -2078, 10, -4 }, { 17991, 10, -4 }, { 12991, 10, -4 }, { -56, 10, -4 }, { -12494, 10, -4 }, { -12424, 10, -4 }, { 7991, 10, -4 }, { -17702, 10, -4 }, { 3563, 10, -4 }, { -17991, 10, -4 }, { -1716, 10, -4 }, { -12566, 10, -4 }, { 1913, 10, -3 }, { 21707, 10, -4 }, { 24191, 10, -4 }, { 16091, 10, -4 }, { -595, 10, -3 }, { -15462, 10, -4 }, { 7991, 10, -4 }, { -23902, 10, -4 }, { 9762, 10, -4 }, { -24191, 10, -4 }, { 1446, 10, -4 }, { -15645, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 4, 4, 6, 6, 7, 10, 10, 11, 14, 15, 16 }, aid2 { 2, 3, 4, 11, 7, 6, 8, 10, 14, 8, 13, 15, 13, 16, 17, 17 } } } } } }, 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 { 316, 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 '00000371C07800000000000000000000000000000001000000003060 C0000000000040C15400001800000000000C008018003000C00000008002204200000200002000 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 "17H-cyclopenta[a]phenanthrene" }, { 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 "17H-cyclopenta[a]phenanthrene" }, { 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 "17H-cyclopenta[a]phenanthrene" }, { 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 "17H-cyclopenta[a]phenanthrene" }, { 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 "17H-cyclopenta[a]phenanthrene" }, { 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 "17H-cyclopenta[a]phenanthrene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H12/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9- 11-16(14)17/h1-4,6-11H,5H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WTBYIGJBYRZQDP-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 { 52, 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 "216.093900383" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H12" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "216.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C=CC2=C1C=CC3=C2C=CC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C=CC2=C1C=CC3=C2C=CC4=CC=CC=C43" }, { 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 "216.093900383" } }, count { heavy-atom 17, 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 } } }