PC-Compounds ::= { { id { id cid 71299766 }, 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, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103 }, element { pb, o, o, o, o, 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, 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, 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 2 }, { aid 2, value -1 }, { aid 3, value -1 } } }, bonds { aid1 { 2, 3, 4, 5, 6, 6, 6, 6, 7, 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, 20, 20, 21, 21, 22, 22, 22, 22, 23, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 30, 31, 30, 31, 8, 10, 42, 43, 9, 11, 44, 45, 12, 46, 47, 13, 48, 49, 14, 50, 51, 15, 52, 53, 16, 54, 55, 17, 56, 57, 18, 58, 59, 19, 60, 61, 20, 62, 63, 21, 64, 65, 30, 66, 67, 31, 68, 69, 24, 70, 25, 71, 26, 28, 72, 73, 27, 29, 74, 75, 32, 76, 33, 77, 34, 78, 79, 35, 80, 81, 36, 82, 83, 37, 84, 85, 38, 86, 87, 39, 88, 89, 40, 90, 91, 41, 92, 93, 38, 94, 39, 95, 96, 97, 98, 99, 100, 101, 102, 103 }, order { single, single, double, double, 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, double, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 16, lbottom 70, right 24, rtop 76, rbottom 32, parity opposite, type planar }, planar { left 21, ltop 17, lbottom 71, right 25, rtop 77, rbottom 33, parity opposite, type planar }, planar { left 36, ltop 28, lbottom 94, right 38, rtop 96, rbottom 32, parity opposite, type planar }, planar { left 37, ltop 29, lbottom 95, right 39, rtop 97, rbottom 33, 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, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103 }, conformers { { x { { 184545, 10, -4 }, { 193205, 10, -4 }, { 175885, 10, -4 }, { 201865, 10, -4 }, { 167224, 10, -4 }, { 236506, 10, -4 }, { 132583, 10, -4 }, { 245167, 10, -4 }, { 123923, 10, -4 }, { 227846, 10, -4 }, { 141244, 10, -4 }, { 253827, 10, -4 }, { 115263, 10, -4 }, { 219186, 10, -4 }, { 149904, 10, -4 }, { 262487, 10, -4 }, { 106603, 10, -4 }, { 210526, 10, -4 }, { 158564, 10, -4 }, { 271147, 10, -4 }, { 97942, 10, -4 }, { 323109, 10, -4 }, { 45981, 10, -4 }, { 279808, 10, -4 }, { 89282, 10, -4 }, { 331769, 10, -4 }, { 3732, 10, -3 }, { 314449, 10, -4 }, { 54641, 10, -4 }, { 201865, 10, -4 }, { 167224, 10, -4 }, { 288468, 10, -4 }, { 80622, 10, -4 }, { 340429, 10, -4 }, { 2866, 10, -3 }, { 305788, 10, -4 }, { 63301, 10, -4 }, { 297128, 10, -4 }, { 71962, 10, -4 }, { 34909, 10, -3 }, { 2, 10, 0 }, { 232521, 10, -4 }, { 240492, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 249152, 10, -4 }, { 241181, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 231831, 10, -4 }, { 223861, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 249842, 10, -4 }, { 257812, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 215201, 10, -4 }, { 223171, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 266472, 10, -4 }, { 258502, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 214511, 10, -4 }, { 20654, 10, -3 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 271147, 10, -4 }, { 97942, 10, -4 }, { 319124, 10, -4 }, { 327094, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 279808, 10, -4 }, { 89282, 10, -4 }, { 335754, 10, -4 }, { 327784, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 318434, 10, -4 }, { 310463, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 284483, 10, -4 }, { 292453, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 336444, 10, -4 }, { 344415, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 305788, 10, -4 }, { 63301, 10, -4 }, { 297128, 10, -4 }, { 71962, 10, -4 }, { 35219, 10, -3 }, { 354459, 10, -4 }, { 34599, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -6, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -68, 10, -2 }, { -68, 10, -2 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 106, 10, -2 }, { 106, 10, -2 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -68, 10, -2 }, { -68, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { -969, 10, -4 }, { 75, 10, -2 }, { 9769, 10, -4 }, { 9769, 10, -4 }, { 75, 10, -2 }, { -969, 10, -4 } } } } } }, charge 0, 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 { 261, 10, 0 } }, { 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 4 }, { 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 0 }, { 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 26 }, { 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 '00000371F07C38000000000000000000400000000000000000000000 00000000000000000000001A00000000000800808000020800000000880020D208000000002000 0008080100000800001200010000000004800008000388C8A08000000000000000000000000000 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 "plumbous;(9E,12E)-octadeca-9,12-dienoate" }, { 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 "lead(2+);(9E,12E)-octadeca-9,12-dienoate" }, { 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 "lead(2+);(9E,12E)-octadeca-9,12-dienoate" }, { 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 "lead(2+);(9E,12E)-octadeca-9,12-dienoate" }, { 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 "lead(2+);(9E,12E)-octadeca-9,12-dienoate" }, { 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 "plumbous;(9E,12E)-octadeca-9,12-dienoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C18H32O2.Pb/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14- 15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6+ ,10-9+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DGTMIDXVFLADCI-QHZHXWOHSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "766.44146" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C36H62O4Pb" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "766" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-]. [Pb+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC/C=C/C/C=C/CCCCCCCC(=O)[O-].CCCCC/C=C/C/C=C/CCCCCCCC( =O)[O-].[Pb+2]" }, { 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 { 803, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "766.44146" } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }