PC-Compound ::= { id { id cid 245118 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17 }, aid2 { 12, 3, 4, 7, 5, 8, 6, 9, 6, 10, 11, 12, 13, 14, 18, 15, 19, 16, 20, 17, 21, 14, 15, 22, 23, 24, 17, 25, 26 }, order { single, double, single, single, single, single, single, double, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 28062, 10, -4 }, { 36662, 10, -4 }, { 28571, 10, -4 }, { 44752, 10, -4 }, { 31662, 10, -4 }, { 41662, 10, -4 }, { 3759, 10, -3 }, { 20008, 10, -4 }, { 54332, 10, -4 }, { 26315, 10, -4 }, { 47008, 10, -4 }, { 28554, 10, -4 }, { 47073, 10, -4 }, { 2, 10, 0 }, { 555, 10, -2 }, { 31453, 10, -4 }, { 4187, 10, -3 }, { 14592, 10, -4 }, { 59305, 10, -4 }, { 20115, 10, -4 }, { 53208, 10, -4 }, { 47698, 10, -4 }, { 14579, 10, -4 }, { 61174, 10, -4 }, { 28333, 10, -4 }, { 4499, 10, -3 } }, y { { -29104, 10, -4 }, { -4285, 10, -4 }, { 1593, 10, -4 }, { 1593, 10, -4 }, { 11104, 10, -4 }, { 11104, 10, -4 }, { -14659, 10, -4 }, { -3716, 10, -4 }, { -2496, 10, -4 }, { 20043, 10, -4 }, { 20043, 10, -4 }, { -19116, 10, -4 }, { -18969, 10, -4 }, { -13792, 10, -4 }, { -12847, 10, -4 }, { 29104, 10, -4 }, { 29104, 10, -4 }, { -699, 10, -4 }, { 1206, 10, -4 }, { 19972, 10, -4 }, { 19972, 10, -4 }, { -25138, 10, -4 }, { -168, 10, -2 }, { -15347, 10, -4 }, { 34461, 10, -4 }, { 34461, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 10, 11, 12, 13, 16 }, aid2 { 3, 4, 7, 8, 9, 6, 10, 11, 12, 13, 14, 15, 16, 17, 14, 15, 17 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 3, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07801000000000000000000000000000001800000003060C0 000000000060C15400001900000000000C008018083000C0000000800220420000020000200000 0888000000880820228011108020002080000888070080C00E8000020000100000000004000020 0001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-fluorofluoranthene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-fluorofluoranthene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-fluorofluoranthene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-fluoranylfluoranthene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-fluorofluoranthene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C16H9F/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(1 5)16(12)13/h1-9H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "HRHXURLOJRZDNK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 220068829, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C16H9F" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 220241063, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 220068829, 10, -6 } } }, 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 } }