PC-Compounds ::= { { id { id cid 57349757 }, 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 }, element { al, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 3, value -1 }, { aid 4, value -1 } }, radical { { aid 1, type quartet } } }, bonds { aid1 { 2, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 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, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 47, 48, 49, 47, 48, 49, 11, 14, 50, 51, 12, 15, 52, 53, 13, 16, 54, 55, 17, 56, 57, 18, 58, 59, 19, 60, 61, 20, 62, 63, 21, 64, 65, 22, 66, 67, 23, 68, 69, 24, 70, 71, 25, 72, 73, 26, 74, 75, 27, 76, 77, 28, 78, 79, 29, 80, 81, 30, 82, 83, 31, 84, 85, 32, 86, 87, 33, 88, 89, 34, 90, 91, 35, 92, 93, 36, 94, 95, 37, 96, 97, 38, 98, 99, 39, 100, 101, 40, 102, 103, 41, 104, 105, 42, 106, 107, 43, 108, 109, 44, 110, 111, 45, 112, 113, 46, 114, 115, 47, 116, 117, 48, 118, 119, 49, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130 }, order { single, single, single, 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, 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, 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, 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 }, conformers { { x { { 60806, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 69282, 10, -4 }, { 69282, 10, -4 }, { 69282, 10, -4 }, { 60622, 10, -4 }, { 60622, 10, -4 }, { 60622, 10, -4 }, { 77942, 10, -4 }, { 77942, 10, -4 }, { 77942, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 86602, 10, -4 }, { 86602, 10, -4 }, { 86603, 10, -4 }, { 43301, 10, -4 }, { 43301, 10, -4 }, { 43301, 10, -4 }, { 95263, 10, -4 }, { 95263, 10, -4 }, { 95263, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 103923, 10, -4 }, { 103923, 10, -4 }, { 103923, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 112583, 10, -4 }, { 112583, 10, -4 }, { 112583, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 121244, 10, -4 }, { 121244, 10, -4 }, { 121244, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 73267, 10, -4 }, { 65297, 10, -4 }, { 73267, 10, -4 }, { 65297, 10, -4 }, { 73267, 10, -4 }, { 65297, 10, -4 }, { 56636, 10, -4 }, { 64607, 10, -4 }, { 56636, 10, -4 }, { 64607, 10, -4 }, { 56636, 10, -4 }, { 64607, 10, -4 }, { 73957, 10, -4 }, { 81928, 10, -4 }, { 73957, 10, -4 }, { 81928, 10, -4 }, { 73957, 10, -4 }, { 81928, 10, -4 }, { 55947, 10, -4 }, { 47976, 10, -4 }, { 55947, 10, -4 }, { 47976, 10, -4 }, { 55947, 10, -4 }, { 47976, 10, -4 }, { 90588, 10, -4 }, { 82617, 10, -4 }, { 90588, 10, -4 }, { 82617, 10, -4 }, { 90588, 10, -4 }, { 82617, 10, -4 }, { 39316, 10, -4 }, { 47286, 10, -4 }, { 39316, 10, -4 }, { 47287, 10, -4 }, { 39316, 10, -4 }, { 47287, 10, -4 }, { 91278, 10, -4 }, { 99248, 10, -4 }, { 91278, 10, -4 }, { 99248, 10, -4 }, { 91278, 10, -4 }, { 99248, 10, -4 }, { 38626, 10, -4 }, { 30656, 10, -4 }, { 38626, 10, -4 }, { 30656, 10, -4 }, { 38626, 10, -4 }, { 30656, 10, -4 }, { 107908, 10, -4 }, { 99938, 10, -4 }, { 107908, 10, -4 }, { 99938, 10, -4 }, { 107908, 10, -4 }, { 99938, 10, -4 }, { 21996, 10, -4 }, { 29966, 10, -4 }, { 21996, 10, -4 }, { 29966, 10, -4 }, { 21996, 10, -4 }, { 29966, 10, -4 }, { 108598, 10, -4 }, { 116569, 10, -4 }, { 108598, 10, -4 }, { 116569, 10, -4 }, { 108598, 10, -4 }, { 116569, 10, -4 }, { 21306, 10, -4 }, { 13335, 10, -4 }, { 21306, 10, -4 }, { 13335, 10, -4 }, { 21306, 10, -4 }, { 13335, 10, -4 }, { 124344, 10, -4 }, { 126613, 10, -4 }, { 118144, 10, -4 }, { 124344, 10, -4 }, { 126613, 10, -4 }, { 118144, 10, -4 }, { 124344, 10, -4 }, { 126613, 10, -4 }, { 118144, 10, -4 } }, y { { 0, 10, 0 }, { 4, 10, 0 }, { 80369, 10, -4 }, { 120739, 10, -4 }, { 25, 10, -1 }, { 65369, 10, -4 }, { 105739, 10, -4 }, { 4, 10, 0 }, { 80369, 10, -4 }, { 120739, 10, -4 }, { 35, 10, -1 }, { 75369, 10, -4 }, { 115739, 10, -4 }, { 35, 10, -1 }, { 75369, 10, -4 }, { 115739, 10, -4 }, { 4, 10, 0 }, { 80369, 10, -4 }, { 120739, 10, -4 }, { 4, 10, 0 }, { 80369, 10, -4 }, { 120739, 10, -4 }, { 35, 10, -1 }, { 75369, 10, -4 }, { 115739, 10, -4 }, { 35, 10, -1 }, { 75369, 10, -4 }, { 115739, 10, -4 }, { 4, 10, 0 }, { 80369, 10, -4 }, { 120739, 10, -4 }, { 4, 10, 0 }, { 80369, 10, -4 }, { 120739, 10, -4 }, { 35, 10, -1 }, { 75369, 10, -4 }, { 115739, 10, -4 }, { 35, 10, -1 }, { 75369, 10, -4 }, { 115739, 10, -4 }, { 4, 10, 0 }, { 80369, 10, -4 }, { 120739, 10, -4 }, { 4, 10, 0 }, { 80369, 10, -4 }, { 120739, 10, -4 }, { 35, 10, -1 }, { 75369, 10, -4 }, { 115739, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 85119, 10, -4 }, { 85119, 10, -4 }, { 125488, 10, -4 }, { 125488, 10, -4 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 7062, 10, -3 }, { 7062, 10, -3 }, { 110989, 10, -4 }, { 110989, 10, -4 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 7062, 10, -3 }, { 7062, 10, -3 }, { 110989, 10, -4 }, { 110989, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 85119, 10, -4 }, { 85119, 10, -4 }, { 125488, 10, -4 }, { 125488, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 85119, 10, -4 }, { 85119, 10, -4 }, { 125488, 10, -4 }, { 125488, 10, -4 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 7062, 10, -3 }, { 7062, 10, -3 }, { 110989, 10, -4 }, { 110989, 10, -4 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 7062, 10, -3 }, { 7062, 10, -3 }, { 110989, 10, -4 }, { 110989, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 85119, 10, -4 }, { 85119, 10, -4 }, { 125488, 10, -4 }, { 125488, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 85119, 10, -4 }, { 85119, 10, -4 }, { 125488, 10, -4 }, { 125488, 10, -4 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 7062, 10, -3 }, { 7062, 10, -3 }, { 110989, 10, -4 }, { 110989, 10, -4 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 7062, 10, -3 }, { 7062, 10, -3 }, { 110989, 10, -4 }, { 110989, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 85119, 10, -4 }, { 85119, 10, -4 }, { 125488, 10, -4 }, { 125488, 10, -4 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { 75, 10, -1 }, { 83469, 10, -4 }, { 85739, 10, -4 }, { 115369, 10, -4 }, { 123839, 10, -4 }, { 126108, 10, -4 } } } } } }, charge -3, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 149, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 33 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07C38000000100000000000000000000000000000000000 00000000000000000000001A000000000008008080000208000000000800009008000000000000 0000000100000000001200000000000004000000000188C8A08000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/3C14H28O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14( 15)16;/h3*2-13H2,1H3,(H,15,16);/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ALBXVZPBDNPAOJ-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "708.5848537" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C42H81AlO6-3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "709.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC CC(=O)[O-].[Al]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC CC(=O)[O-].[Al]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "708.5848537" } }, count { heavy-atom 49, 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 4, tautomers -1 } } }