PC-Compounds ::= { { id { id cid 53785870 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 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, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 31, 32, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 41, 41, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 46, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52 }, aid2 { 39, 40, 28, 108, 30, 109, 39, 40, 46, 10, 22, 11, 22, 25, 94, 95, 12, 13, 53, 14, 15, 54, 16, 55, 56, 17, 57, 58, 18, 59, 60, 19, 61, 62, 20, 63, 64, 20, 65, 66, 21, 67, 68, 21, 69, 70, 71, 72, 73, 74, 24, 25, 75, 76, 26, 27, 77, 78, 28, 79, 29, 80, 30, 30, 81, 33, 37, 82, 83, 34, 38, 84, 85, 39, 86, 87, 40, 88, 89, 36, 41, 90, 91, 46, 92, 93, 42, 96, 43, 97, 47, 98, 44, 99, 45, 100, 49, 101, 102, 50, 103, 104, 51, 48, 105, 52, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, order { single, single, single, single, single, single, double, double, 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, single, single, single, single, double, single, single, single, single, 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, 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 } }, stereo { planar { left 37, ltop 31, lbottom 96, right 42, rtop 44, rbottom 99, parity any, type planar }, planar { left 38, ltop 32, lbottom 97, right 43, rtop 45, rbottom 100, parity any, type planar }, planar { left 41, ltop 35, lbottom 98, right 47, rtop 48, rbottom 105, parity any, type planar } }, 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 }, conformers { { x { { 65991, 10, -4 }, { 183332, 10, -4 }, { 166012, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 166012, 10, -4 }, { 179002, 10, -4 }, { 196323, 10, -4 }, { 209313, 10, -4 }, { 179002, 10, -4 }, { 196323, 10, -4 }, { 170342, 10, -4 }, { 187663, 10, -4 }, { 204983, 10, -4 }, { 187663, 10, -4 }, { 170342, 10, -4 }, { 187663, 10, -4 }, { 204983, 10, -4 }, { 187663, 10, -4 }, { 179002, 10, -4 }, { 196323, 10, -4 }, { 187663, 10, -4 }, { 200653, 10, -4 }, { 191993, 10, -4 }, { 200653, 10, -4 }, { 191993, 10, -4 }, { 183332, 10, -4 }, { 183332, 10, -4 }, { 174672, 10, -4 }, { 174672, 10, -4 }, { 4001, 10, -3 }, { 91972, 10, -4 }, { 48671, 10, -4 }, { 83312, 10, -4 }, { 183332, 10, -4 }, { 174672, 10, -4 }, { 3135, 10, -3 }, { 100632, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 191993, 10, -4 }, { 2269, 10, -3 }, { 109292, 10, -4 }, { 1403, 10, -3 }, { 117953, 10, -4 }, { 166012, 10, -4 }, { 200653, 10, -4 }, { 209313, 10, -4 }, { 5369, 10, -4 }, { 126613, 10, -4 }, { 157352, 10, -4 }, { 217973, 10, -4 }, { 184372, 10, -4 }, { 201692, 10, -4 }, { 168221, 10, -4 }, { 164236, 10, -4 }, { 193768, 10, -4 }, { 189783, 10, -4 }, { 207104, 10, -4 }, { 211089, 10, -4 }, { 181557, 10, -4 }, { 185542, 10, -4 }, { 164236, 10, -4 }, { 168221, 10, -4 }, { 189783, 10, -4 }, { 193768, 10, -4 }, { 211089, 10, -4 }, { 207104, 10, -4 }, { 185542, 10, -4 }, { 181557, 10, -4 }, { 175017, 10, -4 }, { 182988, 10, -4 }, { 200308, 10, -4 }, { 192337, 10, -4 }, { 206759, 10, -4 }, { 202773, 10, -4 }, { 194547, 10, -4 }, { 198532, 10, -4 }, { 197362, 10, -4 }, { 183332, 10, -4 }, { 169303, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 179347, 10, -4 }, { 187318, 10, -4 }, { 178657, 10, -4 }, { 170687, 10, -4 }, { 209313, 10, -4 }, { 214683, 10, -4 }, { 3135, 10, -3 }, { 100632, 10, -4 }, { 191993, 10, -4 }, { 2269, 10, -3 }, { 109292, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 200653, 10, -4 }, { 213298, 10, -4 }, { 205328, 10, -4 }, { 188702, 10, -4 }, { 160643, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 123513, 10, -4 }, { 131982, 10, -4 }, { 129713, 10, -4 }, { 160452, 10, -4 }, { 151982, 10, -4 }, { 154252, 10, -4 }, { 214873, 10, -4 }, { 223343, 10, -4 }, { 221073, 10, -4 } }, y { { 101899, 10, -4 }, { 512, 10, -2 }, { 412, 10, -2 }, { 869, 10, -2 }, { 869, 10, -2 }, { 743, 10, -2 }, { 150249, 10, -4 }, { 160249, 10, -4 }, { 62, 10, -2 }, { 140249, 10, -4 }, { 170249, 10, -4 }, { 135249, 10, -4 }, { 135249, 10, -4 }, { 175249, 10, -4 }, { 175249, 10, -4 }, { 125249, 10, -4 }, { 125249, 10, -4 }, { 185249, 10, -4 }, { 185249, 10, -4 }, { 120249, 10, -4 }, { 190249, 10, -4 }, { 155249, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 969, 10, -2 }, { 969, 10, -2 }, { 101899, 10, -4 }, { 101899, 10, -4 }, { 843, 10, -2 }, { 893, 10, -2 }, { 101899, 10, -4 }, { 101899, 10, -4 }, { 969, 10, -2 }, { 969, 10, -2 }, { 893, 10, -2 }, { 969, 10, -2 }, { 969, 10, -2 }, { 101899, 10, -4 }, { 101899, 10, -4 }, { 843, 10, -2 }, { 843, 10, -2 }, { 893, 10, -2 }, { 969, 10, -2 }, { 969, 10, -2 }, { 893, 10, -2 }, { 843, 10, -2 }, { 143349, 10, -4 }, { 167149, 10, -4 }, { 141076, 10, -4 }, { 134173, 10, -4 }, { 134173, 10, -4 }, { 141076, 10, -4 }, { 169423, 10, -4 }, { 176326, 10, -4 }, { 176326, 10, -4 }, { 169423, 10, -4 }, { 126326, 10, -4 }, { 119423, 10, -4 }, { 119423, 10, -4 }, { 126326, 10, -4 }, { 184173, 10, -4 }, { 191076, 10, -4 }, { 191076, 10, -4 }, { 184173, 10, -4 }, { 1155, 10, -2 }, { 1155, 10, -2 }, { 194999, 10, -4 }, { 194999, 10, -4 }, { 20123, 10, -4 }, { 27026, 10, -4 }, { 12277, 10, -4 }, { 5374, 10, -4 }, { 393, 10, -2 }, { 15, 10, -1 }, { 231, 10, -2 }, { 9215, 10, -3 }, { 9215, 10, -3 }, { 9215, 10, -3 }, { 9215, 10, -3 }, { 106649, 10, -4 }, { 106649, 10, -4 }, { 106649, 10, -4 }, { 106649, 10, -4 }, { 7955, 10, -3 }, { 7955, 10, -3 }, { 9405, 10, -3 }, { 9405, 10, -3 }, { 0, 10, 0 }, { 93, 10, -2 }, { 108099, 10, -4 }, { 108099, 10, -4 }, { 955, 10, -2 }, { 907, 10, -2 }, { 907, 10, -2 }, { 106649, 10, -4 }, { 106649, 10, -4 }, { 106649, 10, -4 }, { 106649, 10, -4 }, { 781, 10, -2 }, { 9405, 10, -3 }, { 9405, 10, -3 }, { 543, 10, -2 }, { 381, 10, -2 }, { 102269, 10, -4 }, { 93799, 10, -4 }, { 9153, 10, -3 }, { 9153, 10, -3 }, { 93799, 10, -4 }, { 102269, 10, -4 }, { 94669, 10, -4 }, { 924, 10, -2 }, { 83931, 10, -4 }, { 78931, 10, -4 }, { 812, 10, -2 }, { 89669, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, crossed, crossed }, aid1 { 24, 24, 26, 27, 28, 29, 37, 38, 41 }, aid2 { 26, 27, 28, 29, 30, 30, 42, 43, 47 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 0 }, { 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 { 672, 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 9 }, { 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 3 }, { 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 18 }, { 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 '00000371F07F38000000000000000000000000000000000000003060 C0000000000000010000001E00100800000C2CC19804330E82400600A802A0D22C000200002020 0008888106888809263282911382700124D01109980790D0B00E20000100000040004000020000 008000000000000000'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/C14H22O3.C13H22N2.C8H11NO2.C8H14O/c1-3-5-7-9-11-1 3(15)17-14(16)12-10-8-6-4-2;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;9-4-3-6-1 -2-7(10)8(11)5-6;1-3-4-5-6-7-8(2)9/h5-8H,3-4,9-12H2,1-2H3;12-13H,1-10H2;1-2,5, 10-11H,3-4,9H2;4-5H,3,6-7H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DYLUPHIZOQXUIV-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 "723.51863693" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C43H69N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "724.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC=CCCC(=O)C.CCC=CCCC(=O)OC(=O)CCC=CCC.C1CCC(CC1)N=C=NC2C CCCC2.C1=CC(=C(C=C1CCN)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC=CCCC(=O)C.CCC=CCCC(=O)OC(=O)CCC=CCC.C1CCC(CC1)N=C=NC2C CCCC2.C1=CC(=C(C=C1CCN)O)O" }, { 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 { 152, 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 "723.51863693" } }, count { heavy-atom 52, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 4, tautomers -1 } } }