PC-Compound ::= { id { id cid 46847932 }, 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 { na, o, o, o, o, o, n, n, 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 }, charge { { aid 1, value 1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 6, 19, 20, 9, 40, 17, 20, 27, 11, 13, 17, 16, 24, 10, 18, 20, 12, 14, 14, 16, 17, 19, 15, 29, 30, 31, 16, 21, 23, 32, 33, 34, 35, 22, 36, 24, 25, 37, 38, 39, 26, 27, 41, 28, 42, 28, 43 }, order { ionic, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 18, bottom 10, below 20, parity counterclockwise, type tetrahedral } }, 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 { { 30437, 10, -4 }, { 4614, 10, -3 }, { 6508, 10, -3 }, { 2, 10, 0 }, { 6384, 10, -3 }, { 24598, 10, -4 }, { 2866, 10, -3 }, { 41436, 10, -4 }, { 55081, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2129, 10, -3 }, { 45981, 10, -4 }, { 25341, 10, -4 }, { 35228, 10, -4 }, { 2866, 10, -3 }, { 5998, 10, -3 }, { 3716, 10, -3 }, { 55161, 10, -4 }, { 20976, 10, -4 }, { 2699, 10, -3 }, { 5488, 10, -3 }, { 37289, 10, -4 }, { 22444, 10, -4 }, { 43755, 10, -4 }, { 28708, 10, -4 }, { 39436, 10, -4 }, { 17636, 10, -4 }, { 15925, 10, -4 }, { 5135, 10, -3 }, { 64683, 10, -4 }, { 64776, 10, -4 }, { 3498, 10, -3 }, { 31068, 10, -4 }, { 14802, 10, -4 }, { 49547, 10, -4 }, { 51719, 10, -4 }, { 60214, 10, -4 }, { 68118, 10, -4 }, { 1627, 10, -3 }, { 49914, 10, -4 }, { 43095, 10, -4 } }, y { { -50027, 10, -4 }, { 50027, 10, -4 }, { 34287, 10, -4 }, { 34334, 10, -4 }, { 49786, 10, -4 }, { -41909, 10, -4 }, { 19334, 10, -4 }, { -3671, 10, -4 }, { 34403, 10, -4 }, { 29334, 10, -4 }, { 14334, 10, -4 }, { 34334, 10, -4 }, { 12664, 10, -4 }, { 19334, 10, -4 }, { 3586, 10, -4 }, { 4616, 10, -4 }, { 29334, 10, -4 }, { 25686, 10, -4 }, { 4475, 10, -3 }, { 44819, 10, -4 }, { -5804, 10, -4 }, { -14233, 10, -4 }, { 17084, 10, -4 }, { -13159, 10, -4 }, { -24013, 10, -4 }, { -21792, 10, -4 }, { -32793, 10, -4 }, { -31675, 10, -4 }, { 17672, 10, -4 }, { 9556, 10, -4 }, { 16234, 10, -4 }, { 21646, 10, -4 }, { 29616, 10, -4 }, { 50554, 10, -4 }, { 43595, 10, -4 }, { -6375, 10, -4 }, { 20246, 10, -4 }, { 1175, 10, -3 }, { 13922, 10, -4 }, { 28883, 10, -4 }, { -24585, 10, -4 }, { -21078, 10, -4 }, { -3668, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10, 10, 11, 12, 15, 15, 21, 22, 22, 24, 25, 26, 27 }, aid2 { 11, 17, 16, 24, 3, 12, 14, 14, 17, 16, 21, 22, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.08.11" }, 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 { 781, 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 6 }, { 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 1 }, { 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 1 }, { 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 '00000371C07B38200000000000000000000000000001600000003C4081 000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C02828020212220 0898217E6CD80966F6C0F19396700866E611CBF907B0C0F00E0040010000020000008002000004 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H16N2O5.Na/c1-2-20(26)14-7-16-17-11(5-10-6-12(23 )3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25;/h3-7,23,26H,2,8-9H2,1H3;/q ;+1/p-1/t20-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "SJLQGJWBMLVJPE-BDQAORGHSA-M" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 386087866, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H15N2NaO5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 386333269, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)[O-])O. [Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)[O- ])O.[Na+]" }, { 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 { 103, 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 { 386087866, 10, -6 } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1 } }