PC-Compounds ::= { { id { id cid 71301425 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, element { cr, s, s, na, na, na, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 }, { aid 5, value 1 }, { aid 6, value 1 }, { aid 17, value -1 }, { aid 18, value -1 }, { aid 21, value -1 }, { aid 22, value -1 }, { aid 29, value 1 }, { aid 30, value 1 }, { aid 31, value 1 }, { aid 32, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 7, 8, 9, 9, 10, 10, 11, 12, 17, 18, 19, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 43, 43, 44, 44, 45, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 63, 63, 64, 64 }, aid2 { 7, 8, 9, 10, 11, 12, 7, 13, 14, 39, 8, 15, 16, 40, 67, 68, 37, 69, 38, 70, 35, 36, 29, 30, 29, 30, 31, 32, 31, 32, 27, 41, 28, 42, 45, 73, 46, 74, 49, 50, 61, 62, 65, 85, 86, 66, 87, 88, 41, 43, 42, 44, 45, 49, 46, 50, 42, 47, 41, 48, 51, 55, 52, 56, 53, 54, 52, 71, 51, 72, 57, 58, 59, 60, 61, 75, 62, 76, 63, 77, 64, 78, 61, 79, 62, 80, 65, 81, 66, 82, 65, 83, 66, 84 }, order { complex, complex, complex, complex, complex, complex, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 25, ltop -1, lbottom 27, right 41, rtop 40, rbottom 35, parity opposite, type planar }, planar { left 26, ltop -1, lbottom 28, right 42, rtop 39, rbottom 36, parity opposite, 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, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, conformers { { x { { 88348, 10, -4 }, { 91356, 10, -4 }, { 76136, 10, -4 }, { 0, 10, 0 }, { 193349, 10, -4 }, { 96674, 10, -4 }, { 84928, 10, -4 }, { 82418, 10, -4 }, { 81626, 10, -4 }, { 82753, 10, -4 }, { 88738, 10, -4 }, { 98196, 10, -4 }, { 92352, 10, -4 }, { 84197, 10, -4 }, { 8605, 10, -3 }, { 74583, 10, -4 }, { 62404, 10, -4 }, { 55613, 10, -4 }, { 79718, 10, -4 }, { 62226, 10, -4 }, { 44187, 10, -4 }, { 97759, 10, -4 }, { 36178, 10, -4 }, { 114892, 10, -4 }, { 63992, 10, -4 }, { 164406, 10, -4 }, { 60208, 10, -4 }, { 149357, 10, -4 }, { 71198, 10, -4 }, { 63541, 10, -4 }, { 44616, 10, -4 }, { 105592, 10, -4 }, { 111217, 10, -4 }, { 150282, 10, -4 }, { 82614, 10, -4 }, { 108954, 10, -4 }, { 71718, 10, -4 }, { 96205, 10, -4 }, { 111543, 10, -4 }, { 6951, 10, -3 }, { 72841, 10, -4 }, { 104176, 10, -4 }, { 89734, 10, -4 }, { 121671, 10, -4 }, { 6326, 10, -3 }, { 122466, 10, -4 }, { 125859, 10, -4 }, { 76452, 10, -4 }, { 71472, 10, -4 }, { 72783, 10, -4 }, { 86632, 10, -4 }, { 129443, 10, -4 }, { 53969, 10, -4 }, { 127126, 10, -4 }, { 100281, 10, -4 }, { 123142, 10, -4 }, { 62293, 10, -4 }, { 76769, 10, -4 }, { 93863, 10, -4 }, { 139223, 10, -4 }, { 53482, 10, -4 }, { 104124, 10, -4 }, { 107697, 10, -4 }, { 132837, 10, -4 }, { 104467, 10, -4 }, { 140932, 10, -4 }, { 78822, 10, -4 }, { 87081, 10, -4 }, { 82464, 10, -4 }, { 81516, 10, -4 }, { 129713, 10, -4 }, { 74538, 10, -4 }, { 54013, 10, -4 }, { 153169, 10, -4 }, { 48763, 10, -4 }, { 13291, 10, -3 }, { 102059, 10, -4 }, { 118279, 10, -4 }, { 62075, 10, -4 }, { 71884, 10, -4 }, { 91949, 10, -4 }, { 143996, 10, -4 }, { 113741, 10, -4 }, { 133784, 10, -4 }, { 117271, 10, -4 }, { 109348, 10, -4 }, { 155085, 10, -4 }, { 151275, 10, -4 } }, y { { 126688, 10, -4 }, { 143745, 10, -4 }, { 106543, 10, -4 }, { 95015, 10, -4 }, { 95015, 10, -4 }, { 190031, 10, -4 }, { 136085, 10, -4 }, { 116509, 10, -4 }, { 134092, 10, -4 }, { 98967, 10, -4 }, { 116696, 10, -4 }, { 124952, 10, -4 }, { 153696, 10, -4 }, { 150728, 10, -4 }, { 105236, 10, -4 }, { 96664, 10, -4 }, { 160613, 10, -4 }, { 53948, 10, -4 }, { 161088, 10, -4 }, { 69957, 10, -4 }, { 159839, 10, -4 }, { 0, 10, 0 }, { 144481, 10, -4 }, { 2542, 10, -4 }, { 11133, 10, -3 }, { 96296, 10, -4 }, { 120586, 10, -4 }, { 72352, 10, -4 }, { 155853, 10, -4 }, { 60044, 10, -4 }, { 149848, 10, -4 }, { 6217, 10, -4 }, { 78076, 10, -4 }, { 116053, 10, -4 }, { 10879, 10, -3 }, { 135112, 10, -4 }, { 135443, 10, -4 }, { 74091, 10, -4 }, { 144771, 10, -4 }, { 96802, 10, -4 }, { 106671, 10, -4 }, { 154597, 10, -4 }, { 101187, 10, -4 }, { 127166, 10, -4 }, { 130109, 10, -4 }, { 63597, 10, -4 }, { 142795, 10, -4 }, { 89036, 10, -4 }, { 145856, 10, -4 }, { 56226, 10, -4 }, { 91243, 10, -4 }, { 133459, 10, -4 }, { 134819, 10, -4 }, { 34511, 10, -4 }, { 103731, 10, -4 }, { 116854, 10, -4 }, { 15078, 10, -3 }, { 27039, 10, -4 }, { 83154, 10, -4 }, { 129876, 10, -4 }, { 145224, 10, -4 }, { 16109, 10, -4 }, { 95811, 10, -4 }, { 113046, 10, -4 }, { 85453, 10, -4 }, { 119601, 10, -4 }, { 137162, 10, -4 }, { 112423, 10, -4 }, { 140235, 10, -4 }, { 92892, 10, -4 }, { 147651, 10, -4 }, { 83139, 10, -4 }, { 120344, 10, -4 }, { 67463, 10, -4 }, { 131451, 10, -4 }, { 32277, 10, -4 }, { 109671, 10, -4 }, { 113008, 10, -4 }, { 156976, 10, -4 }, { 23222, 10, -4 }, { 77257, 10, -4 }, { 133834, 10, -4 }, { 97195, 10, -4 }, { 106919, 10, -4 }, { 79413, 10, -4 }, { 72164, 10, -4 }, { 119974, 10, -4 }, { 109934, 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 }, aid1 { 37, 37, 38, 38, 43, 43, 44, 44, 45, 46, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 63, 64 }, aid2 { 45, 49, 46, 50, 51, 55, 52, 56, 53, 54, 57, 58, 59, 60, 61, 62, 63, 64, 61, 62, 65, 66, 65, 66 } } } } } }, charge 3, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 202, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 24 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07FFE306000008000000000000000000000000000003060 C1820408000040815400001E041C0800000C0C81D80030C680724282A903A4724370D204002422 00388801256CDA0A263292D5D380710064D85108D987B8C9809E88400040041010001080008008 202000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(3E)-7-amino-3-[(2-hydroxy-3,5-dinitro-phenyl)hy drazono]-4-oxo-naphthalene-2-sulfonic acid;chromium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(3E)-7-amino-3-[(2-hydroxy-3,5-dinitrophenyl)hyd razinylidene]-4-oxo-2-naphthalenesulfonic acid;chromium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(3E)-7-amino-3-[(2-hydroxy-3,5-dinitrophe nyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid;chromium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(3E)-7-amino-3-[(2-hydroxy-3,5-dinitrophenyl)hyd razinylidene]-4-oxonaphthalene-2-sulfonic acid;chromium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(3E)-7-azanyl-3-[(3,5-dinitro-2-oxidanyl-phenyl) hydrazinylidene]-4-oxidanylidene-naphthalene-2-sulfonic acid;chromium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(3E)-7-amino-3-[(2-hydroxy-3,5-dinitro-phenyl)hy drazono]-4-keto-naphthalene-2-sulfonic acid;chromium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/2C16H11N5O9S.Cr.3Na/c2*17-8-1-2-10-7(3-8)4-13(31( 28,29)30)14(15(10)22)19-18-11-5-9(20(24)25)6-12(16(11)23)21(26)27;;;;/h2*1-6,1 8,23H,17H2,(H,28,29,30);;;;/q;;;3*+1/b2*19-14-;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YMKHUBLXZMUPBF-QEBHEEQDSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1018.965309" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H22CrN10Na3O18S2+3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1019.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=C1N)C=C(C(=NNC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](= O)[O-])O)C2=O)S(=O)(=O)O.C1=CC2=C(C=C1N)C=C(C(=NNC3=C(C(=CC(=C3)[N+](=O)[O-])[ N+](=O)[O-])O)C2=O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Cr]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=C(/C(=N/NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O -])O)/C2=O)S(=O)(=O)O)C=C1N.C1=CC2=C(C=C(/C(=N/NC3=C(C(=CC(=C3)[N+](=O)[O-])[N +](=O)[O-])O)/C2=O)S(=O)(=O)O)C=C1N.[Na+].[Na+].[Na+].[Cr]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 484, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1018.965309" } }, count { heavy-atom 66, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 6, tautomers 992 } } }