PC-Compound ::= { id { id cid 323263 }, 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 }, element { o, 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, 2, 2, 2, 3, 3, 4, 4, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25 }, aid2 { 5, 3, 4, 6, 5, 7, 5, 8, 10, 11, 13, 14, 9, 26, 12, 15, 16, 27, 17, 28, 18, 21, 19, 29, 20, 30, 23, 31, 22, 32, 22, 33, 25, 34, 24, 35, 24, 36, 37, 38, 39, 41, 25, 40, 42, 43 }, order { double, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 4, ltop 2, lbottom 5, right 8, rtop 9, rbottom 26, parity any, type planar } }, 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 }, conformers { { x { { 6064, 10, -3 }, { 48569, 10, -4 }, { 58228, 10, -4 }, { 45981, 10, -4 }, { 5564, 10, -3 }, { 43569, 10, -4 }, { 66888, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 48569, 10, -4 }, { 33569, 10, -4 }, { 2866, 10, -3 }, { 75549, 10, -4 }, { 66888, 10, -4 }, { 45981, 10, -4 }, { 43569, 10, -4 }, { 28569, 10, -4 }, { 2866, 10, -3 }, { 84209, 10, -4 }, { 75549, 10, -4 }, { 2, 10, 0 }, { 33569, 10, -4 }, { 45981, 10, -4 }, { 84209, 10, -4 }, { 3732, 10, -3 }, { 31951, 10, -4 }, { 54769, 10, -4 }, { 30469, 10, -4 }, { 75549, 10, -4 }, { 61519, 10, -4 }, { 5135, 10, -3 }, { 46669, 10, -4 }, { 22369, 10, -4 }, { 23291, 10, -4 }, { 89578, 10, -4 }, { 75549, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 30469, 10, -4 }, { 89578, 10, -4 }, { 3732, 10, -3 } }, y { { -11568, 10, -4 }, { 9339, 10, -4 }, { 6751, 10, -4 }, { -32, 10, -3 }, { -2908, 10, -4 }, { 18, 10, -1 }, { 11751, 10, -4 }, { -532, 10, -3 }, { -1532, 10, -3 }, { 2666, 10, -3 }, { 18, 10, -1 }, { -2032, 10, -3 }, { 6751, 10, -4 }, { 21751, 10, -4 }, { -2032, 10, -3 }, { 3532, 10, -3 }, { 2666, 10, -3 }, { -3032, 10, -3 }, { 11751, 10, -4 }, { 26751, 10, -4 }, { -1532, 10, -3 }, { 3532, 10, -3 }, { -3032, 10, -3 }, { 21751, 10, -4 }, { -3532, 10, -3 }, { -222, 10, -3 }, { 2666, 10, -3 }, { 1263, 10, -3 }, { 551, 10, -4 }, { 24851, 10, -4 }, { -1722, 10, -3 }, { 40689, 10, -4 }, { 2666, 10, -3 }, { -3342, 10, -3 }, { 8651, 10, -4 }, { 32951, 10, -4 }, { -9951, 10, -4 }, { -1222, 10, -3 }, { -20689, 10, -4 }, { -3342, 10, -3 }, { 40689, 10, -4 }, { 24851, 10, -4 }, { -4152, 10, -3 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 6, 7, 7, 9, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 23 }, aid2 { 8, 10, 11, 13, 14, 12, 15, 16, 17, 18, 19, 20, 23, 22, 22, 25, 24, 24, 25 } } } } } }, 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 { 555, 10, 0 } }, { 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 3 }, { 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 '00000371E07820000000000000000000000000004000000000003060C0 000000000000015000001A00000000000C048098003200800000008802A0520000020000200000 0888010000C80820328015108020002080000889870888C08E8000000000100000000000000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(o-tolylmethylene)-2,3-diphenyl-cyclobut-2-en-1-one" }, { 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 "4-[(2-methylphenyl)methylidene]-2,3-diphenyl-1-cyclobut-2-en one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[(2-methylphenyl)methylidene]-2,3-diphenylcyclobut-2-en-1- one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[(2-methylphenyl)methylidene]-2,3-diphenyl-cyclobut-2-en-1 -one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(2-methylbenzylidene)-2,3-diphenyl-cyclobut-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C24H18O/c1-17-10-8-9-15-20(17)16-21-22(18-11-4-2-5- 12-18)23(24(21)25)19-13-6-3-7-14-19/h2-16H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "JGUPXKNKQKZSPJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 322135765, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H18O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 32239912, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=CC=C1C=C2C(=C(C2=O)C3=CC=CC=C3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=CC=C1C=C2C(=C(C2=O)C3=CC=CC=C3)C4=CC=CC=C4" }, { 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 { 171, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 322135765, 10, -6 } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } }