PC-Compounds ::= { { id { id cid 71463859 }, 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 }, element { ba, ba, ba, p, p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 }, radical { { aid 1, type triplet }, { aid 2, type triplet }, { aid 3, type triplet } } }, bonds { aid1 { 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 30 }, aid2 { 9, 10, 11, 12, 10, 13, 14, 15, 23, 24, 21, 37, 22, 38, 25, 43, 44, 45, 23, 26, 27, 27, 28, 26, 30, 29, 30, 29, 41, 42, 22, 23, 31, 24, 32, 33, 25, 34, 35, 36, 28, 39, 29, 40 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 21, above 7, top 23, bottom 22, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 8, top 21, bottom 24, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 16, bottom 21, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 22, bottom 25, below 34, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 73232, 10, -4 }, { 73232, 10, -4 }, { 0, 10, 0 }, { 951, 10, -2 }, { 112329, 10, -4 }, { 69754, 10, -4 }, { 44374, 10, -4 }, { 57193, 10, -4 }, { 87, 10, -1 }, { 103201, 10, -4 }, { 100964, 10, -4 }, { 89237, 10, -4 }, { 121458, 10, -4 }, { 116412, 10, -4 }, { 108246, 10, -4 }, { 57132, 10, -4 }, { 57132, 10, -4 }, { 39009, 10, -4 }, { 30349, 10, -4 }, { 39009, 10, -4 }, { 54374, 10, -4 }, { 60266, 10, -4 }, { 60238, 10, -4 }, { 69772, 10, -4 }, { 77872, 10, -4 }, { 47669, 10, -4 }, { 62968, 10, -4 }, { 47669, 10, -4 }, { 39009, 10, -4 }, { 30349, 10, -4 }, { 51569, 10, -4 }, { 54144, 10, -4 }, { 54113, 10, -4 }, { 75291, 10, -4 }, { 81348, 10, -4 }, { 73419, 10, -4 }, { 41284, 10, -4 }, { 61349, 10, -4 }, { 69168, 10, -4 }, { 2498, 10, -3 }, { 3364, 10, -3 }, { 44378, 10, -4 }, { 98433, 10, -4 }, { 12648, 10, -3 }, { 112777, 10, -4 } }, y { { 2498, 10, -3 }, { 0, 10, 0 }, { 61133, 10, -4 }, { 11133, 10, -3 }, { 113111, 10, -4 }, { 93685, 10, -4 }, { 98729, 10, -4 }, { 116308, 10, -4 }, { 105466, 10, -4 }, { 117194, 10, -4 }, { 10323, 10, -3 }, { 11943, 10, -3 }, { 109027, 10, -4 }, { 122239, 10, -4 }, { 103982, 10, -4 }, { 81106, 10, -4 }, { 65012, 10, -4 }, { 83059, 10, -4 }, { 68059, 10, -4 }, { 53059, 10, -4 }, { 98712, 10, -4 }, { 106792, 10, -4 }, { 90612, 10, -4 }, { 103685, 10, -4 }, { 109549, 10, -4 }, { 78059, 10, -4 }, { 73059, 10, -4 }, { 68059, 10, -4 }, { 63059, 10, -4 }, { 78059, 10, -4 }, { 104241, 10, -4 }, { 107772, 10, -4 }, { 89652, 10, -4 }, { 100861, 10, -4 }, { 114683, 10, -4 }, { 113864, 10, -4 }, { 104104, 10, -4 }, { 120908, 10, -4 }, { 73059, 10, -4 }, { 81159, 10, -4 }, { 49959, 10, -4 }, { 49959, 10, -4 }, { 9757, 10, -3 }, { 112663, 10, -4 }, { 127261, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 24, 26, 28 }, aid2 { 26, 27, 27, 28, 26, 30, 29, 30, 7, 8, 16, 25, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 638, 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 14 }, { 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 6 }, { 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 6 }, { 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 '00000371C073BC030000000000000400000000000001624000002C00 0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 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/C10H15N5O10P2.3Ba/c11-8-5-9(13-2-12-8)15(3-14-5)1 0-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H, 21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6-,7-,10-;;;/m1.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HAHUZPRWXHRRAS-MSQVLRTGSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "840.745157" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H15Ba3N5O10P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "839.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O) N.[Ba].[Ba].[Ba]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O) (O)OP(=O)(O)O)O)O)N.[Ba].[Ba].[Ba]" }, { 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 { 233, 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 "840.745157" } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }