PC-Compounds ::= { { id { id cid 53428361 }, 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 }, element { o, o, n, 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 }, charge { { aid 1, value -1 }, { aid 3, value 1 } }, radical { { aid 3, type singlet } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 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, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 17, 17, 18, 19, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 17, 44, 45, 46, 47, 48, 20, 49, 50, 21, 51, 52, 53, 54, 55, 56, 57, 58 }, order { 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, 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 }, conformers { { x { { 0, 10, 0 }, { 866, 10, -3 }, { 63306, 10, -4 }, { 69282, 10, -4 }, { 60622, 10, -4 }, { 77942, 10, -4 }, { 51962, 10, -4 }, { 86602, 10, -4 }, { 43301, 10, -4 }, { 95263, 10, -4 }, { 34641, 10, -4 }, { 103923, 10, -4 }, { 25981, 10, -4 }, { 112583, 10, -4 }, { 1732, 10, -3 }, { 121244, 10, -4 }, { 866, 10, -3 }, { 71967, 10, -4 }, { 54646, 10, -4 }, { 80627, 10, -4 }, { 45986, 10, -4 }, { 73267, 10, -4 }, { 65297, 10, -4 }, { 56636, 10, -4 }, { 64607, 10, -4 }, { 73957, 10, -4 }, { 81928, 10, -4 }, { 55947, 10, -4 }, { 47976, 10, -4 }, { 90588, 10, -4 }, { 82617, 10, -4 }, { 39316, 10, -4 }, { 47287, 10, -4 }, { 91278, 10, -4 }, { 99248, 10, -4 }, { 38626, 10, -4 }, { 30656, 10, -4 }, { 107908, 10, -4 }, { 99938, 10, -4 }, { 21996, 10, -4 }, { 29966, 10, -4 }, { 108598, 10, -4 }, { 116569, 10, -4 }, { 21306, 10, -4 }, { 13335, 10, -4 }, { 124344, 10, -4 }, { 126613, 10, -4 }, { 118144, 10, -4 }, { 75952, 10, -4 }, { 67981, 10, -4 }, { 58632, 10, -4 }, { 50661, 10, -4 }, { 77527, 10, -4 }, { 85996, 10, -4 }, { 83727, 10, -4 }, { 42886, 10, -4 }, { 40617, 10, -4 }, { 49086, 10, -4 } }, y { { 15, 10, -1 }, { 0, 10, 0 }, { 45739, 10, -4 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 50739, 10, -4 }, { 50739, 10, -4 }, { 45739, 10, -4 }, { 45739, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { 55488, 10, -4 }, { 55488, 10, -4 }, { 55488, 10, -4 }, { 55488, 10, -4 }, { 40369, 10, -4 }, { 42639, 10, -4 }, { 51108, 10, -4 }, { 51108, 10, -4 }, { 42639, 10, -4 }, { 40369, 10, -4 } } } } } }, charge 0, 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 { 16, 10, 1 } }, { 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 3 }, { 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 0 }, { 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 13 }, { 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 '00000371F07A30000000000000000000000000000000000000000000 00000000000000000000001E00000000000800C180040208020000000800009008000000000000 0000000108000000001200000000000004000080000188C8A08000000000000000000000000000 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/C14H28O2.C4H10N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14 (15)16;1-3-5-4-2/h2-13H2,1H3,(H,15,16);3-4H2,1-2H3/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FSKAJJPNHLPDDT-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "299.282429423" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H37NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "299.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCC(=O)[O-].CC[N+]CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCC(=O)[O-].CC[N+]CC" }, { 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 { 411, 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 "299.282429423" } }, count { heavy-atom 21, 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 2, tautomers 1 } } }