PC-Compounds ::= { { id { id cid 8089 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 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 }, aid2 { 3, 5, 17, 31, 4, 6, 18, 32, 7, 33, 34, 8, 35, 36, 9, 37, 38, 10, 39, 40, 8, 41, 42, 43, 44, 13, 45, 46, 14, 47, 48, 13, 15, 21, 49, 14, 16, 22, 50, 51, 52, 53, 54, 19, 55, 56, 20, 57, 58, 59, 60, 61, 62, 63, 64, 23, 65, 66, 24, 67, 68, 69, 70, 71, 72, 73, 74, 25, 75, 76, 26, 77, 78, 27, 28, 79, 29, 30, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, order { 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 } }, stereo { tetrahedral { center 1, above 3, top 5, bottom 17, below 31, parity any, type tetrahedral }, tetrahedral { center 2, above 4, top 6, bottom 18, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 13, top 15, bottom 21, below 49, parity any, type tetrahedral }, tetrahedral { center 12, above 14, top 16, bottom 22, below 50, parity any, type tetrahedral } }, 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 }, conformers { { x { { 141244, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 106603, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 158564, 10, -4 }, { 80622, 10, -4 }, { 175885, 10, -4 }, { 63301, 10, -4 }, { 167224, 10, -4 }, { 71962, 10, -4 }, { 184545, 10, -4 }, { 54641, 10, -4 }, { 141244, 10, -4 }, { 97942, 10, -4 }, { 193205, 10, -4 }, { 45981, 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 }, { 135874, 10, -4 }, { 92573, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 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 }, { 181254, 10, -4 }, { 68671, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 18056, 10, -3 }, { 18853, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 147444, 10, -4 }, { 141244, 10, -4 }, { 135044, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 19719, 10, -3 }, { 18922, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 182085, 10, -4 }, { 175885, 10, -4 }, { 169685, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 19788, 10, -3 }, { 205851, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 210526, 10, -4 }, { 2866, 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 }, { 125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -25, 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 }, { 56, 10, -2 }, { -56, 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 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 56, 10, -2 }, { -56, 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 }, { 125, 10, -2 }, { 187, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -187, 10, -2 }, { -125, 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 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -37, 10, -2 }, { 37, 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 { wavy, wavy, wavy, wavy }, aid1 { 1, 2, 11, 12 }, aid2 { 17, 18, 21, 22 } } } } } }, 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 { 308, 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 21 }, { 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 00000000000000000000001800000000000D008000000200000000000000000000000000000000 000000000000000000020000000000000000000000010080C00E00000000000000000000000000 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-hexamethyltetracosane" }, { 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-hexamethyltetracosane" }, { 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-hexamethyltetracosane" }, { 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-hexamethyltetracosane" }, { 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-hexamethyltetracosane" }, { 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-hexamethyltetracosane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H62/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/h25-30H,9-24H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PRAKJMSDJKAYCZ-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 { 147, 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 "422.485151978" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H62" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "422.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(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(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(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 "422.485151978" } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }