PC-Compounds ::= { { id { id cid 11979704 }, 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, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137 }, element { pd, p, p, p, p, 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, 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 } }, bonds { aid1 { 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, aid2 { 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 30, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 24, 36, 25, 37, 26, 38, 27, 39, 28, 40, 29, 41, 42, 78, 43, 79, 44, 80, 45, 81, 46, 82, 47, 83, 48, 84, 49, 85, 50, 86, 51, 87, 52, 88, 53, 89, 54, 90, 55, 91, 56, 92, 57, 93, 58, 94, 59, 95, 60, 96, 61, 97, 62, 98, 63, 99, 64, 100, 65, 101, 66, 102, 67, 103, 68, 104, 69, 105, 70, 106, 71, 107, 72, 108, 73, 109, 74, 110, 75, 111, 76, 112, 77, 113, 66, 114, 67, 115, 68, 116, 69, 117, 70, 118, 71, 119, 72, 120, 73, 121, 74, 122, 75, 123, 76, 124, 77, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, 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, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, 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 } }, 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, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137 }, conformers { { x { { 11155, 10, -3 }, { 3135, 10, -3 }, { 11405, 10, -3 }, { 3135, 10, -3 }, { 11405, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 11405, 10, -3 }, { 122711, 10, -4 }, { 10539, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 11405, 10, -3 }, { 122711, 10, -4 }, { 10539, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 10539, 10, -3 }, { 131371, 10, -4 }, { 9673, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 10539, 10, -3 }, { 122711, 10, -4 }, { 10539, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 122711, 10, -4 }, { 122711, 10, -4 }, { 10539, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 122711, 10, -4 }, { 131371, 10, -4 }, { 9673, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 10539, 10, -3 }, { 140031, 10, -4 }, { 8807, 10, -3 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 10539, 10, -3 }, { 131371, 10, -4 }, { 9673, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 122711, 10, -4 }, { 131371, 10, -4 }, { 9673, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 122711, 10, -4 }, { 140031, 10, -4 }, { 8807, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 11405, 10, -3 }, { 140031, 10, -4 }, { 8807, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 11405, 10, -3 }, { 140031, 10, -4 }, { 8807, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 28059, 10, -4 }, { 100021, 10, -4 }, { 131371, 10, -4 }, { 9673, 10, -3 }, { 1732, 10, -3 }, { 48671, 10, -4 }, { 28059, 10, -4 }, { 100021, 10, -4 }, { 117341, 10, -4 }, { 110759, 10, -4 }, { 4538, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 12808, 10, -3 }, { 117341, 10, -4 }, { 110759, 10, -4 }, { 4538, 10, -3 }, { 34641, 10, -4 }, { 1403, 10, -3 }, { 12808, 10, -3 }, { 131371, 10, -4 }, { 9673, 10, -3 }, { 1732, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 100021, 10, -4 }, { 1454, 10, -2 }, { 827, 10, -2 }, { 1732, 10, -3 }, { 627, 10, -2 }, { 1403, 10, -3 }, { 100021, 10, -4 }, { 131371, 10, -4 }, { 9673, 10, -3 }, { 4538, 10, -3 }, { 627, 10, -2 }, { 0, 10, 0 }, { 12808, 10, -3 }, { 131371, 10, -4 }, { 9673, 10, -3 }, { 4538, 10, -3 }, { 48671, 10, -4 }, { 0, 10, 0 }, { 12808, 10, -3 }, { 1454, 10, -2 }, { 827, 10, -2 }, { 3135, 10, -3 }, { 627, 10, -2 }, { 0, 10, 0 }, { 11405, 10, -3 }, { 1454, 10, -2 }, { 827, 10, -2 }, { 3135, 10, -3 }, { 627, 10, -2 }, { 0, 10, 0 }, { 11405, 10, -3 }, { 1454, 10, -2 }, { 827, 10, -2 } }, y { { 0, 10, 0 }, { 487, 10, -2 }, { 612, 10, -2 }, { 1311, 10, -2 }, { 1436, 10, -2 }, { 387, 10, -2 }, { 537, 10, -2 }, { 537, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 1211, 10, -2 }, { 1361, 10, -2 }, { 1361, 10, -2 }, { 1336, 10, -2 }, { 1486, 10, -2 }, { 1486, 10, -2 }, { 337, 10, -2 }, { 637, 10, -2 }, { 637, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 1161, 10, -2 }, { 1311, 10, -2 }, { 1461, 10, -2 }, { 1286, 10, -2 }, { 1586, 10, -2 }, { 1586, 10, -2 }, { 337, 10, -2 }, { 487, 10, -2 }, { 487, 10, -2 }, { 462, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 1161, 10, -2 }, { 1461, 10, -2 }, { 1311, 10, -2 }, { 1286, 10, -2 }, { 1436, 10, -2 }, { 1436, 10, -2 }, { 237, 10, -2 }, { 687, 10, -2 }, { 687, 10, -2 }, { 362, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 1061, 10, -2 }, { 1361, 10, -2 }, { 1511, 10, -2 }, { 1186, 10, -2 }, { 1636, 10, -2 }, { 1636, 10, -2 }, { 237, 10, -2 }, { 537, 10, -2 }, { 537, 10, -2 }, { 362, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 1061, 10, -2 }, { 1511, 10, -2 }, { 1361, 10, -2 }, { 1186, 10, -2 }, { 1486, 10, -2 }, { 1486, 10, -2 }, { 187, 10, -2 }, { 637, 10, -2 }, { 637, 10, -2 }, { 312, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 1011, 10, -2 }, { 1461, 10, -2 }, { 1461, 10, -2 }, { 1136, 10, -2 }, { 1586, 10, -2 }, { 1586, 10, -2 }, { 368, 10, -2 }, { 668, 10, -2 }, { 668, 10, -2 }, { 493, 10, -2 }, { 55, 10, -1 }, { 55, 10, -1 }, { 1192, 10, -2 }, { 1249, 10, -2 }, { 1492, 10, -2 }, { 1317, 10, -2 }, { 1617, 10, -2 }, { 1617, 10, -2 }, { 368, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 493, 10, -2 }, { 793, 10, -2 }, { 793, 10, -2 }, { 1192, 10, -2 }, { 1492, 10, -2 }, { 1249, 10, -2 }, { 1317, 10, -2 }, { 1374, 10, -2 }, { 1374, 10, -2 }, { 206, 10, -2 }, { 749, 10, -2 }, { 749, 10, -2 }, { 331, 10, -2 }, { 631, 10, -2 }, { 631, 10, -2 }, { 103, 10, -1 }, { 133, 10, -1 }, { 1573, 10, -2 }, { 1155, 10, -2 }, { 1698, 10, -2 }, { 1698, 10, -2 }, { 206, 10, -2 }, { 506, 10, -2 }, { 506, 10, -2 }, { 331, 10, -2 }, { 874, 10, -2 }, { 874, 10, -2 }, { 103, 10, -1 }, { 1573, 10, -2 }, { 133, 10, -1 }, { 1155, 10, -2 }, { 1455, 10, -2 }, { 1455, 10, -2 }, { 125, 10, -2 }, { 668, 10, -2 }, { 668, 10, -2 }, { 25, 10, -1 }, { 793, 10, -2 }, { 793, 10, -2 }, { 949, 10, -2 }, { 1492, 10, -2 }, { 1492, 10, -2 }, { 1074, 10, -2 }, { 1617, 10, -2 }, { 1617, 10, -2 } }, 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, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 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 }, aid2 { 18, 30, 19, 31, 20, 32, 21, 33, 22, 34, 23, 35, 24, 36, 25, 37, 26, 38, 27, 39, 28, 40, 29, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 } } } } } }, 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 { 202, 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 0 }, { 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 12 }, { 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 '00000371F07C00038000000000080000000000000000000000003060 C18300000000000154000018080000000008008010003000800000208000204200000200002000 000888000000880820228011108020002080000888070000000000000000000000000000000000 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 "palladium;triphenylphosphane" }, { 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 "palladium;triphenylphosphine" }, { 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 "palladium;triphenylphosphane" }, { 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 "palladium;triphenylphosphane" }, { 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 "palladium;triphenylphosphane" }, { 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 "palladium;triphenylphosphine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/4C18H15P.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13 -17)18-14-8-3-9-15-18;/h4*1-15H;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NFHFRUOZVGFOOS-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 "1154.26803" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C72H60P4Pd" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1155.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.[Pd]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=C C=CC=C2)C3=CC=CC=C3.[Pd]" }, { 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 { 0, 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 "1154.26803" } }, count { heavy-atom 77, 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 5, tautomers -1 } } }