PC-Compounds ::= { { id { id cid 1105 }, 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 }, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 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, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 5, 7, 31, 32, 6, 8, 33, 34, 4, 9, 35, 36, 10, 37, 38, 15, 39, 40, 16, 41, 42, 9, 19, 10, 20, 43, 44, 13, 15, 21, 14, 16, 22, 17, 45, 46, 18, 47, 48, 49, 50, 23, 51, 52, 24, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 25, 67, 26, 68, 27, 28, 29, 30, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, order { 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, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 1, lbottom 19, right 9, rtop 3, rbottom 43, parity any, type planar }, planar { left 8, ltop 2, lbottom 20, right 10, rtop 4, rbottom 44, parity any, type planar }, planar { left 11, ltop 13, lbottom 21, right 15, rtop 5, rbottom 49, parity any, type planar }, planar { left 12, ltop 14, lbottom 22, right 16, rtop 6, rbottom 50, 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 }, conformers { { x { { 149904, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 158564, 10, -4 }, { 80622, 10, -4 }, { 141244, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 106603, 10, -4 }, { 175885, 10, -4 }, { 63301, 10, -4 }, { 184545, 10, -4 }, { 54641, 10, -4 }, { 167224, 10, -4 }, { 71962, 10, -4 }, { 193205, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 97942, 10, -4 }, { 175885, 10, -4 }, { 63301, 10, -4 }, { 201865, 10, -4 }, { 3732, 10, -3 }, { 210526, 10, -4 }, { 2866, 10, -3 }, { 219186, 10, -4 }, { 210526, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 132583, 10, -4 }, { 106603, 10, -4 }, { 18056, 10, -3 }, { 18853, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 167224, 10, -4 }, { 71962, 10, -4 }, { 19719, 10, -3 }, { 18922, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 147444, 10, -4 }, { 141244, 10, -4 }, { 135044, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 182085, 10, -4 }, { 175885, 10, -4 }, { 169685, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 201865, 10, -4 }, { 3732, 10, -3 }, { 216086, 10, -4 }, { 224555, 10, -4 }, { 222286, 10, -4 }, { 216726, 10, -4 }, { 210526, 10, -4 }, { 204326, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -87, 10, -2 }, { 87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -87, 10, -2 }, { 87, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 125, 10, -2 }, { 187, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -187, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 187, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -187, 10, -2 }, { -125, 10, -2 }, { -87, 10, -2 }, { 87, 10, -2 }, { -7869, 10, -4 }, { -56, 10, -2 }, { 2869, 10, -4 }, { 125, 10, -2 }, { 187, 10, -2 }, { 125, 10, -2 }, { 7869, 10, -4 }, { 56, 10, -2 }, { -2869, 10, -4 }, { -125, 10, -2 }, { -187, 10, -2 }, { -125, 10, -2 } }, style { annotation { crossed, crossed, crossed, crossed }, aid1 { 7, 8, 11, 12 }, aid2 { 9, 10, 15, 16 } } } } } }, 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 { 578, 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 15 }, { 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 '00000371F07800000000000000000000000000000000000000000000 00000000000000000000001800000000000C008000000200000000008002204200000000002000 000008000000080000020001000000000080000800020000000000000000000000000000000000 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 "2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" }, { 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 "2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" }, { 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 "2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" }, { 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 "2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" }, { 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 "2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" }, { 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 "2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-1 0-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YYGNTYWPHWGJRM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 116, 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 "410.391251595" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H50" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.7" }, { 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=C(C)CCC=C(C)CCC=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(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=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 "410.391251595" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers -1 } } }