PC-Compound ::= { id { id cid 24181536 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { fe, s, s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 17, 18, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40, 41, 42, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52 }, aid2 { 8, 14, 15, 29, 10, 11, 12, 31, 9, 13, 16, 30, 49, 70, 48, 69, 47, 68, 73, 72, 71, 22, 21, 20, 40, 39, 38, 26, 34, 44, 27, 33, 45, 28, 32, 46, 35, 40, 36, 39, 37, 38, 32, 43, 33, 42, 34, 41, 55, 54, 53, 41, 56, 42, 57, 43, 58, 49, 48, 47, 59, 60, 61, 50, 62, 51, 63, 52, 64, 50, 51, 52, 67, 66, 65 }, order { single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 125751, 10, -4 }, { 1403, 10, -3 }, { 106294, 10, -4 }, { 106294, 10, -4 }, { 66651, 10, -4 }, { 158915, 10, -4 }, { 158915, 10, -4 }, { 5369, 10, -4 }, { 97633, 10, -4 }, { 97633, 10, -4 }, { 101294, 10, -4 }, { 111294, 10, -4 }, { 101294, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 111294, 10, -4 }, { 57436, 10, -4 }, { 1497, 10, -2 }, { 1497, 10, -2 }, { 141098, 10, -4 }, { 141098, 10, -4 }, { 48834, 10, -4 }, { 132274, 10, -4 }, { 132274, 10, -4 }, { 4001, 10, -3 }, { 132274, 10, -4 }, { 132274, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 114954, 10, -4 }, { 114954, 10, -4 }, { 3135, 10, -3 }, { 123614, 10, -4 }, { 123614, 10, -4 }, { 123614, 10, -4 }, { 123614, 10, -4 }, { 3135, 10, -3 }, { 4895, 10, -3 }, { 141214, 10, -4 }, { 141214, 10, -4 }, { 114954, 10, -4 }, { 114954, 10, -4 }, { 2269, 10, -3 }, { 141214, 10, -4 }, { 141214, 10, -4 }, { 4895, 10, -3 }, { 150274, 10, -4 }, { 150274, 10, -4 }, { 5801, 10, -3 }, { 150274, 10, -4 }, { 150274, 10, -4 }, { 5801, 10, -3 }, { 123614, 10, -4 }, { 123614, 10, -4 }, { 3135, 10, -3 }, { 123614, 10, -4 }, { 123614, 10, -4 }, { 3135, 10, -3 }, { 109584, 10, -4 }, { 109584, 10, -4 }, { 1732, 10, -3 }, { 141142, 10, -4 }, { 141142, 10, -4 }, { 48878, 10, -4 }, { 63368, 10, -4 }, { 155632, 10, -4 }, { 155632, 10, -4 }, { 164297, 10, -4 }, { 164297, 10, -4 }, { 72033, 10, -4 }, { 92264, 10, -4 }, { 92264, 10, -4 }, { 0, 10, 0 } }, y { { 0, 10, 0 }, { 80259, 10, -4 }, { 60735, 10, -4 }, { 125072, 10, -4 }, { 60017, 10, -4 }, { 104831, 10, -4 }, { 40493, 10, -4 }, { 85259, 10, -4 }, { 130072, 10, -4 }, { 65735, 10, -4 }, { 52075, 10, -4 }, { 69395, 10, -4 }, { 116412, 10, -4 }, { 71599, 10, -4 }, { 88919, 10, -4 }, { 133732, 10, -4 }, { 44813, 10, -4 }, { 89626, 10, -4 }, { 25289, 10, -4 }, { 30389, 10, -4 }, { 94726, 10, -4 }, { 49913, 10, -4 }, { 55735, 10, -4 }, { 120072, 10, -4 }, { 75259, 10, -4 }, { 45735, 10, -4 }, { 110072, 10, -4 }, { 65259, 10, -4 }, { 75259, 10, -4 }, { 120072, 10, -4 }, { 55735, 10, -4 }, { 80259, 10, -4 }, { 125072, 10, -4 }, { 60735, 10, -4 }, { 40735, 10, -4 }, { 105072, 10, -4 }, { 60259, 10, -4 }, { 59912, 10, -4 }, { 104726, 10, -4 }, { 40388, 10, -4 }, { 45735, 10, -4 }, { 110072, 10, -4 }, { 65259, 10, -4 }, { 61082, 10, -4 }, { 125419, 10, -4 }, { 80606, 10, -4 }, { 45527, 10, -4 }, { 109864, 10, -4 }, { 65051, 10, -4 }, { 55943, 10, -4 }, { 12028, 10, -3 }, { 75467, 10, -4 }, { 66935, 10, -4 }, { 131272, 10, -4 }, { 86459, 10, -4 }, { 34535, 10, -4 }, { 98872, 10, -4 }, { 54059, 10, -4 }, { 42635, 10, -4 }, { 106972, 10, -4 }, { 62159, 10, -4 }, { 67281, 10, -4 }, { 131618, 10, -4 }, { 86805, 10, -4 }, { 78588, 10, -4 }, { 123401, 10, -4 }, { 59064, 10, -4 }, { 43573, 10, -4 }, { 10791, 10, -3 }, { 63097, 10, -4 }, { 62635, 10, -4 }, { 126972, 10, -4 }, { 82159, 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 }, aid1 { 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 35, 36, 37, 38, 39, 40, 44, 45, 46, 47, 48, 49 }, aid2 { 26, 34, 44, 27, 33, 45, 28, 32, 46, 35, 40, 36, 39, 37, 38, 32, 43, 33, 42, 34, 41, 41, 42, 43, 49, 48, 47, 50, 51, 52, 50, 51, 52 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 39, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 18 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B3C006000002000000000000000000000000000003060C1 830000000000C15400001E04040800000C0C81D80030C7C0100282810224424270C20040202000 088818074C8A0A262292919380700064C05108D80790C0B00EB00001C000121000600003800024 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-hydroxy-5-nitroso-naphthalene-2-sulfonic acid;iron" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-hydroxy-5-nitroso-2-naphthalenesulfonic acid;iron" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-hydroxy-5-nitrosonaphthalene-2-sulfonic acid;iron" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "iron;5-nitroso-6-oxidanyl-naphthalene-2-sulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-hydroxy-5-nitroso-naphthalene-2-sulfonic acid;iron" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/3C10H7NO5S.Fe/c3*12-9-4-1-6-5-7(17(14,15)16)2-3-8(6 )10(9)11-13;/h3*1-5,12H,(H,14,15,16);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "GSPPVRJACDWKQE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 814948417, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C30H21FeN3O15S3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 81553884, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC2=C(C=CC(=C2N=O)O)C=C1S(=O)(=O)O.C1=CC2=C(C=CC(=C2N=O)O )C=C1S(=O)(=O)O.C1=CC2=C(C=CC(=C2N=O)O)C=C1S(=O)(=O)O.[Fe]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC2=C(C=CC(=C2N=O)O)C=C1S(=O)(=O)O.C1=CC2=C(C=CC(=C2N=O)O )C=C1S(=O)(=O)O.C1=CC2=C(C=CC(=C2N=O)O)C=C1S(=O)(=O)O.[Fe]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 337, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 814948417, 10, -6 } } }, count { heavy-atom 52, 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 4, tautomers 20 } }