PC-Compounds ::= { { id { id cid 59912452 }, 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 }, element { pd, f, f, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, b, 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 13, value -1 }, { aid 14, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 4, 5, 6, 7, 8, 13, 14, 25, 25, 25, 17, 30, 18, 31, 19, 32, 20, 33, 17, 18, 19, 20, 15, 26, 27, 16, 28, 29, 34, 35, 36, 37, 38, 39, 21, 22, 23, 24, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { complex, complex, complex, complex, double, complex, complex, complex, single, single, single, single, single, single, single, single, single, single, double, double, 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 } }, 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 }, conformers { { x { { 46389, 10, -4 }, { 6371, 10, -3 }, { 5505, 10, -3 }, { 3673, 10, -3 }, { 51389, 10, -4 }, { 41389, 10, -4 }, { 56049, 10, -4 }, { 48978, 10, -4 }, { 2, 10, 0 }, { 66389, 10, -4 }, { 41392, 10, -4 }, { 72779, 10, -4 }, { 37729, 10, -4 }, { 43801, 10, -4 }, { 29069, 10, -4 }, { 4293, 10, -3 }, { 27071, 10, -4 }, { 56389, 10, -4 }, { 3639, 10, -3 }, { 65708, 10, -4 }, { 2, 10, 0 }, { 51389, 10, -4 }, { 26391, 10, -4 }, { 72779, 10, -4 }, { 5505, 10, -3 }, { 31624, 10, -4 }, { 34629, 10, -4 }, { 39417, 10, -4 }, { 48185, 10, -4 }, { 32346, 10, -4 }, { 48289, 10, -4 }, { 44489, 10, -4 }, { 57653, 10, -4 }, { 25969, 10, -4 }, { 23699, 10, -4 }, { 32169, 10, -4 }, { 36754, 10, -4 }, { 4239, 10, -3 }, { 49107, 10, -4 }, { 24384, 10, -4 }, { 15616, 10, -4 }, { 15616, 10, -4 }, { 4602, 10, -3 }, { 48289, 10, -4 }, { 56759, 10, -4 }, { 26393, 10, -4 }, { 20191, 10, -4 }, { 2639, 10, -3 }, { 68395, 10, -4 }, { 77163, 10, -4 }, { 77163, 10, -4 } }, y { { 0, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 2588, 10, -4 }, { -866, 10, -3 }, { 866, 10, -3 }, { -2588, 10, -4 }, { 9659, 10, -4 }, { -7072, 10, -4 }, { -1732, 10, -3 }, { 25981, 10, -4 }, { 7071, 10, -4 }, { -5, 10, -1 }, { -9659, 10, -4 }, { -1, 10, 0 }, { -19621, 10, -4 }, { 0, 10, 0 }, { -1732, 10, -3 }, { 17321, 10, -4 }, { 0, 10, 0 }, { 7072, 10, -4 }, { -25981, 10, -4 }, { 17324, 10, -4 }, { -7071, 10, -4 }, { 5, 10, -1 }, { -3922, 10, -4 }, { -10369, 10, -4 }, { -14043, 10, -4 }, { -5275, 10, -4 }, { 6972, 10, -4 }, { -1403, 10, -3 }, { 1403, 10, -3 }, { -8577, 10, -4 }, { -463, 10, -3 }, { -131, 10, -2 }, { -15369, 10, -4 }, { -19081, 10, -4 }, { -25798, 10, -4 }, { -20161, 10, -4 }, { 11456, 10, -4 }, { 11456, 10, -4 }, { 2688, 10, -4 }, { -22881, 10, -4 }, { -3135, 10, -3 }, { -29081, 10, -4 }, { 23524, 10, -4 }, { 17325, 10, -4 }, { 11124, 10, -4 }, { -11455, 10, -4 }, { -11455, 10, -4 }, { -2687, 10, -4 } } } } } }, charge -2, 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 { 223, 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 "2021.05.07" }, value ival 13 }, { 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 4 }, { 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 '00000371E2703D800000000000080000000000000000000000000000 00000000000000000000041A000008000000008080000208000002000800009008000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/4C2H4O2.2C2H5.BF2.O.Pd/c4*1-2(3)4;2*1-2;2-1-3;;/h 4*1H3,(H,3,4);2*1H2,2H3;;;/q;;;;2*-1;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BJECYPHRGPRAPS-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "469.06727" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H26BF2O9Pd-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "469.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B](F)F.C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O= [Pd]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B](F)F.C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O= [Pd]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 166, 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 "469.06727" } }, count { heavy-atom 25, 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 8, tautomers -1 } } }