PC-Compound ::= { id { id cid 15678335 }, 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 }, element { s, s, na, na, o, 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, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38 }, aid2 { 5, 7, 8, 19, 6, 9, 10, 20, 16, 24, 15, 23, 15, 17, 22, 16, 18, 21, 16, 20, 26, 19, 25, 24, 23, 22, 39, 40, 28, 27, 30, 32, 29, 31, 44, 45, 46, 41, 42, 43, 34, 48, 33, 47, 36, 50, 35, 49, 38, 51, 37, 52, 38, 53, 37, 54, 56, 55 }, order { single, double, double, single, single, double, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 99142, 10, -4 }, { 3732, 10, -3 }, { 10786, 10, -3 }, { 2, 10, 0 }, { 107821, 10, -4 }, { 2868, 10, -3 }, { 94175, 10, -4 }, { 104108, 10, -4 }, { 32287, 10, -4 }, { 42354, 10, -4 }, { 72461, 10, -4 }, { 55022, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 55022, 10, -4 }, { 90382, 10, -4 }, { 90462, 10, -4 }, { 45961, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 45961, 10, -4 }, { 81441, 10, -4 }, { 98984, 10, -4 }, { 55138, 10, -4 }, { 81403, 10, -4 }, { 3732, 10, -3 }, { 46536, 10, -4 }, { 98868, 10, -4 }, { 63855, 10, -4 }, { 107701, 10, -4 }, { 10747, 10, -3 }, { 46651, 10, -4 }, { 116303, 10, -4 }, { 63971, 10, -4 }, { 55369, 10, -4 }, { 116187, 10, -4 }, { 86651, 10, -4 }, { 72622, 10, -4 }, { 40441, 10, -4 }, { 31963, 10, -4 }, { 342, 10, -2 }, { 87603, 10, -4 }, { 81379, 10, -4 }, { 75203, 10, -4 }, { 93463, 10, -4 }, { 41131, 10, -4 }, { 107773, 10, -4 }, { 69188, 10, -4 }, { 107398, 10, -4 }, { 41318, 10, -4 }, { 121708, 10, -4 }, { 69376, 10, -4 }, { 121521, 10, -4 }, { 55441, 10, -4 } }, y { { 25415, 10, -4 }, { -10278, 10, -4 }, { 40381, 10, -4 }, { -10345, 10, -4 }, { 30381, 10, -4 }, { -15311, 10, -4 }, { 34094, 10, -4 }, { 16735, 10, -4 }, { -1637, 10, -4 }, { -18919, 10, -4 }, { 20379, 10, -4 }, { 1031, 10, -3 }, { -5036, 10, -4 }, { 4964, 10, -4 }, { 4964, 10, -4 }, { 9964, 10, -4 }, { -10383, 10, -4 }, { 10032, 10, -4 }, { 20448, 10, -4 }, { -5245, 10, -4 }, { -5036, 10, -4 }, { -10036, 10, -4 }, { 5172, 10, -4 }, { 25656, 10, -4 }, { 4932, 10, -4 }, { -20382, 10, -4 }, { 35656, 10, -4 }, { 10205, 10, -4 }, { -25482, 10, -4 }, { -5067, 10, -4 }, { -25282, 10, -4 }, { 9832, 10, -4 }, { -10167, 10, -4 }, { -35482, 10, -4 }, { 4732, 10, -4 }, { -35281, 10, -4 }, { -40381, 10, -4 }, { -5267, 10, -4 }, { -8136, 10, -4 }, { -16236, 10, -4 }, { 15562, 10, -4 }, { 13326, 10, -4 }, { 4848, 10, -4 }, { 3568, 10, -3 }, { 41856, 10, -4 }, { 35632, 10, -4 }, { -8105, 10, -4 }, { -22444, 10, -4 }, { 16031, 10, -4 }, { -2212, 10, -3 }, { -16366, 10, -4 }, { -38643, 10, -4 }, { 777, 10, -3 }, { -38319, 10, -4 }, { -8429, 10, -4 }, { -46581, 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 }, aid1 { 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 17, 18, 19, 20, 21, 25, 25, 26, 26, 29, 30, 31, 32, 33, 34, 35, 36 }, aid2 { 16, 24, 15, 23, 15, 17, 22, 16, 18, 21, 16, 20, 19, 24, 23, 22, 30, 32, 29, 31, 34, 33, 36, 35, 38, 37, 38, 37 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 874, 10, 0 } }, { 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 8 }, { 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 0 }, { 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 2 }, { 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 '00000371E07B38306000000000000000000000000000000000003C78C1 020000000000B1FE00001C04000000000C08815E0032C1F2081002A00324624470C28064211020 0898343054980860E2C09191942008608000C8C8071080C00EC000004000020020800000800004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-d isulfonate" }, { 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 "disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-d isulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-d isulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-d isulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-d isulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C26H20N2O6S2.2Na/c1-15-25(35(29,30)31)21(17-9-5-3-6 -10-17)19-13-14-20-22(18-11-7-4-8-12-18)26(36(32,33)34)16(2)28-24(20)23(19)27- 15;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "RNGKZLRAVYPLJC-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 564040167, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C26H18N2Na2O6S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 564540459, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C(=C2C=CC3=C(C(=C(N=C3C2=N1)C)S(=O)(=O)[O-])C4=CC=CC=C 4)C5=CC=CC=C5)S(=O)(=O)[O-].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C(=C2C=CC3=C(C(=C(N=C3C2=N1)C)S(=O)(=O)[O-])C4=CC=CC=C 4)C5=CC=CC=C5)S(=O)(=O)[O-].[Na+].[Na+]" }, { 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 { 157, 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 { 564040167, 10, -6 } } }, count { heavy-atom 38, 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 3, tautomers 1 } }