PC-Compounds ::= { { id { id cid 9963391 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 3, 5, 41, 42, 4, 6, 43, 44, 13, 45, 46, 14, 47, 48, 15, 21, 16, 22, 15, 17, 49, 50, 16, 18, 51, 52, 11, 13, 25, 12, 14, 26, 19, 53, 54, 20, 55, 56, 57, 58, 59, 60, 23, 61, 62, 24, 63, 64, 27, 65, 66, 28, 67, 68, 69, 70, 71, 72, 73, 74, 29, 31, 30, 32, 75, 76, 77, 78, 79, 80, 33, 81, 34, 82, 35, 83, 36, 84, 85, 86, 87, 88, 89, 90, 37, 38, 39, 40, 36, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 1, lbottom 21, right 15, rtop 59, rbottom 7, parity opposite, type planar }, planar { left 6, ltop 2, lbottom 22, right 16, rtop 60, rbottom 8, parity opposite, type planar }, planar { left 9, ltop 11, lbottom 25, right 13, rtop 57, rbottom 3, parity opposite, type planar }, planar { left 10, ltop 12, lbottom 26, right 14, rtop 58, rbottom 4, parity opposite, type planar }, planar { left 23, ltop 17, lbottom 31, right 29, rtop 83, rbottom 35, parity opposite, type planar }, planar { left 24, ltop 18, lbottom 32, right 30, rtop 84, rbottom 36, parity opposite, type planar }, planar { left 35, ltop 29, lbottom 91, right 36, rtop 30, rbottom 92, parity same, 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 }, conformers { { x { { 158564, 10, -4 }, { 63301, 10, -4 }, { 167224, 10, -4 }, { 54641, 10, -4 }, { 149904, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 184545, 10, -4 }, { 45981, 10, -4 }, { 193205, 10, -4 }, { 45981, 10, -4 }, { 175885, 10, -4 }, { 54641, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 201865, 10, -4 }, { 3732, 10, -3 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 184545, 10, -4 }, { 3732, 10, -3 }, { 210526, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 219186, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 227846, 10, -4 }, { 219186, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 19719, 10, -3 }, { 18922, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 175885, 10, -4 }, { 6001, 10, -3 }, { 141244, 10, -4 }, { 77331, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 19788, 10, -3 }, { 205851, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 143704, 10, -4 }, { 149904, 10, -4 }, { 156104, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 178345, 10, -4 }, { 184545, 10, -4 }, { 190745, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 210526, 10, -4 }, { 4269, 10, -3 }, { 106603, 10, -4 }, { 94651, 10, -4 }, { 109063, 10, -4 }, { 115263, 10, -4 }, { 121463, 10, -4 }, { 68862, 10, -4 }, { 66592, 10, -4 }, { 75062, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 230946, 10, -4 }, { 233215, 10, -4 }, { 224746, 10, -4 }, { 212986, 10, -4 }, { 219186, 10, -4 }, { 225386, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -5, 10, 0 }, { 5, 10, -1 }, { -55, 10, -1 }, { 1, 10, 0 }, { -55, 10, -1 }, { -5, 10, -1 }, { -55, 10, -1 }, { -2, 10, 0 }, { -55, 10, -1 }, { 25, 10, -1 }, { -5, 10, 0 }, { 35, 10, -1 }, { -5, 10, 0 }, { 2, 10, 0 }, { -5, 10, 0 }, { -1, 10, 0 }, { -5, 10, 0 }, { -25, 10, -1 }, { -55, 10, -1 }, { 4, 10, 0 }, { -65, 10, -1 }, { -1, 10, 0 }, { -55, 10, -1 }, { -35, 10, -1 }, { -65, 10, -1 }, { 2, 10, 0 }, { -5, 10, 0 }, { 5, 10, 0 }, { -5, 10, 0 }, { -4, 10, 0 }, { -65, 10, -1 }, { -4, 10, 0 }, { -55, 10, -1 }, { 55, 10, -1 }, { -55, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { -65, 10, -1 }, { 65, 10, -1 }, { 5, 10, 0 }, { -4525, 10, -3 }, { -4525, 10, -3 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -5975, 10, -3 }, { -5975, 10, -3 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { -5975, 10, -3 }, { -5975, 10, -3 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -4525, 10, -3 }, { -4525, 10, -3 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { -438, 10, -2 }, { 231, 10, -2 }, { -438, 10, -2 }, { -69, 10, -2 }, { -4525, 10, -3 }, { -4525, 10, -3 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -5975, 10, -3 }, { -5975, 10, -3 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { -4631, 10, -4 }, { -131, 10, -2 }, { -15369, 10, -4 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { -438, 10, -2 }, { 531, 10, -2 }, { -438, 10, -2 }, { -369, 10, -2 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 }, { -612, 10, -2 }, { -531, 10, -2 }, { -55369, 10, -4 }, { -469, 10, -2 }, { -44631, 10, -4 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { 65, 10, -1 }, { 712, 10, -2 }, { 65, 10, -1 }, { 55369, 10, -4 }, { 469, 10, -2 }, { 44631, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 887, 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 "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 20 }, { 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 "2021.10.14" }, value binary '00000371F07C00000000000000000000000000000000000000000000 00000000000000000000001800000000000C008000000200000000008002204200000000002000 000808000000080800020001000000000080000880020000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamet hyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamet hyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E,10E,14E,16Z,18E,22< I>E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,1 8,22,26,30-nonaene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamet hyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamet hyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamet hyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15- 25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,1 9-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39- 29+,40-30+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YVLPJIGOMTXXLP-BHLJUDRVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 153, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.500802041" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C40H64" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C) C)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C\C=C(\CC/C=C(/CC/C=C(/CCC= C(C)C)\C)\C)/C)/C)/C)/C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.500802041" } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 7, bond-chiral-def 7, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }