PC-Compounds ::= { { id { id cid 44386612 }, 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 }, element { ru, ru, ru, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 4 }, { aid 2, value 5 }, { aid 3, value 5 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 4, 5, 6, 7, 8, 9, 4, 10, 11, 12, 13, 14, 5, 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 }, order { complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 55072, 10, -4 }, { 74768, 10, -4 }, { 35827, 10, -4 }, { 6492, 10, -3 }, { 45224, 10, -4 }, { 51652, 10, -4 }, { 55073, 10, -4 }, { 55072, 10, -4 }, { 64469, 10, -4 }, { 84616, 10, -4 }, { 81196, 10, -4 }, { 78188, 10, -4 }, { 74769, 10, -4 }, { 71348, 10, -4 }, { 25827, 10, -4 }, { 29399, 10, -4 }, { 32408, 10, -4 }, { 42256, 10, -4 }, { 37563, 10, -4 }, { 60171, 10, -4 }, { 63843, 10, -4 }, { 49973, 10, -4 }, { 41239, 10, -4 }, { 49531, 10, -4 }, { 56401, 10, -4 }, { 45826, 10, -4 }, { 55074, 10, -4 }, { 59824, 10, -4 }, { 50325, 10, -4 }, { 55072, 10, -4 }, { 59821, 10, -4 }, { 49246, 10, -4 }, { 70295, 10, -4 }, { 63393, 10, -4 }, { 69838, 10, -4 }, { 90722, 10, -4 }, { 89366, 10, -4 }, { 87716, 10, -4 }, { 85181, 10, -4 }, { 87396, 10, -4 }, { 8012, 10, -3 }, { 80309, 10, -4 }, { 84014, 10, -4 }, { 73439, 10, -4 }, { 77868, 10, -4 }, { 74769, 10, -4 }, { 70018, 10, -4 }, { 74448, 10, -4 }, { 69227, 10, -4 }, { 65522, 10, -4 }, { 2, 10, 0 }, { 23707, 10, -4 }, { 20458, 10, -4 }, { 25414, 10, -4 }, { 23199, 10, -4 }, { 29398, 10, -4 }, { 30288, 10, -4 }, { 35509, 10, -4 }, { 26581, 10, -4 }, { 47005, 10, -4 }, { 45355, 10, -4 }, { 40135, 10, -4 }, { 39684, 10, -4 }, { 34463, 10, -4 }, { 43669, 10, -4 } }, y { { 842, 10, -4 }, { 4315, 10, -4 }, { -4313, 10, -4 }, { 2579, 10, -4 }, { -894, 10, -4 }, { 10239, 10, -4 }, { -9158, 10, -4 }, { 10842, 10, -4 }, { -2578, 10, -4 }, { 6052, 10, -4 }, { -3345, 10, -4 }, { 13712, 10, -4 }, { -5685, 10, -4 }, { 13712, 10, -4 }, { -4313, 10, -4 }, { 3348, 10, -4 }, { -13712, 10, -4 }, { -11975, 10, -4 }, { 5535, 10, -4 }, { -1406, 10, -4 }, { 8685, 10, -4 }, { 3091, 10, -4 }, { -5644, 10, -4 }, { 16065, 10, -4 }, { 6254, 10, -4 }, { 812, 10, -3 }, { -15358, 10, -4 }, { -13142, 10, -4 }, { -13143, 10, -4 }, { 17042, 10, -4 }, { 14828, 10, -4 }, { 12963, 10, -4 }, { -4698, 10, -4 }, { -8684, 10, -4 }, { 522, 10, -4 }, { 7128, 10, -4 }, { 2067, 10, -4 }, { 11421, 10, -4 }, { -8095, 10, -4 }, { -3345, 10, -4 }, { -9451, 10, -4 }, { 19538, 10, -4 }, { 15833, 10, -4 }, { 9727, 10, -4 }, { -316, 10, -4 }, { -11885, 10, -4 }, { -9669, 10, -4 }, { 19082, 10, -4 }, { 19538, 10, -4 }, { 15833, 10, -4 }, { -6432, 10, -4 }, { -10141, 10, -4 }, { -1211, 10, -4 }, { 8097, 10, -4 }, { 3348, 10, -4 }, { 9547, 10, -4 }, { -19538, 10, -4 }, { -1908, 10, -3 }, { -15831, 10, -4 }, { -7989, 10, -4 }, { -17343, 10, -4 }, { -17801, 10, -4 }, { 11361, 10, -4 }, { 10904, 10, -4 }, { 4458, 10, -4 } } } } } }, charge 14, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 207, 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 "2021.10.14" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 16 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F003F0000000000000200000000000000000000000000000 000000000000000000000000001008000000000000000000000000000000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ammonia;ruthenium(4+);ruthenium(5+);dihydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ammonia;ruthenium(4+);ruthenium(5+);dihydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azane;ruthenium(4+);ruthenium(5+);dihydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azane;ruthenium(4+);ruthenium(5+);dihydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azane;ruthenium(4+);ruthenium(5+);dihydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ammonia;ruthenium(4+);ruthenium(5+);dihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/14H3N.2H2O.3Ru/h14*1H3;2*1H2;;;/q;;;;;;;;;;;;;;;; +4;2*+5" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YWHAYUZFWXKXDB-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "581.10816" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "H46N14O2Ru3+14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "577.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N.N.N.N.N.N.N.N.N.N.N.N.N.N.O.O.[Ru+4].[Ru+5].[Ru+5]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N.N.N.N.N.N.N.N.N.N.N.N.N.N.O.O.[Ru+4].[Ru+5].[Ru+5]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 16, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "580.10584" } }, count { heavy-atom 19, 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 19, tautomers -1 } } }