PC-Compound ::= { id { id cid 573 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 3, 7, 13, 14, 4, 8, 15, 16, 5, 41, 42, 6, 43, 44, 9, 45, 46, 10, 47, 48, 11, 17, 12, 18, 11, 49, 50, 12, 51, 52, 19, 20, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 21, 65, 22, 66, 67, 68, 69, 70, 71, 72, 23, 73, 24, 74, 25, 27, 26, 28, 75, 76, 77, 78, 79, 80, 29, 81, 30, 82, 31, 83, 32, 84, 33, 85, 34, 86, 35, 37, 36, 38, 87, 88, 90, 89, 91, 92, 39, 93, 40, 94, 40, 95, 96 }, order { 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, single, single, single, single, double, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 17, ltop 7, lbottom 65, right 21, rtop 23, rbottom 73, parity any, type planar }, planar { left 18, ltop 8, lbottom 66, right 22, rtop 24, rbottom 74, parity any, type planar }, planar { left 23, ltop 21, lbottom 25, right 27, rtop 29, rbottom 81, parity any, type planar }, planar { left 24, ltop 22, lbottom 26, right 28, rtop 30, rbottom 82, parity any, type planar }, planar { left 29, ltop 27, lbottom 83, right 31, rtop 33, rbottom 85, parity any, type planar }, planar { left 30, ltop 28, lbottom 84, right 32, rtop 34, rbottom 86, parity any, type planar }, planar { left 33, ltop 31, lbottom 35, right 37, rtop 39, rbottom 93, parity any, type planar }, planar { left 34, ltop 32, lbottom 36, right 38, rtop 40, rbottom 94, parity any, type planar }, planar { left 39, ltop 37, lbottom 95, right 40, rtop 38, rbottom 96, 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 }, conformers { { x { { 210526, 10, -4 }, { 2866, 10, -3 }, { 219186, 10, -4 }, { 2, 10, 0 }, { 219186, 10, -4 }, { 2, 10, 0 }, { 201865, 10, -4 }, { 3732, 10, -3 }, { 210526, 10, -4 }, { 2866, 10, -3 }, { 201865, 10, -4 }, { 3732, 10, -3 }, { 215526, 10, -4 }, { 205526, 10, -4 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 193205, 10, -4 }, { 45981, 10, -4 }, { 193205, 10, -4 }, { 45981, 10, -4 }, { 184545, 10, -4 }, { 54641, 10, -4 }, { 175885, 10, -4 }, { 63301, 10, -4 }, { 175885, 10, -4 }, { 63301, 10, -4 }, { 167224, 10, -4 }, { 71962, 10, -4 }, { 158564, 10, -4 }, { 80622, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 225292, 10, -4 }, { 221306, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 221306, 10, -4 }, { 225292, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 20654, 10, -3 }, { 214511, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 220895, 10, -4 }, { 218626, 10, -4 }, { 210156, 10, -4 }, { 210895, 10, -4 }, { 202426, 10, -4 }, { 200156, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 193205, 10, -4 }, { 45981, 10, -4 }, { 190105, 10, -4 }, { 187836, 10, -4 }, { 196305, 10, -4 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 184545, 10, -4 }, { 54641, 10, -4 }, { 182085, 10, -4 }, { 175885, 10, -4 }, { 169685, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 167224, 10, -4 }, { 71962, 10, -4 }, { 158564, 10, -4 }, { 80622, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 147444, 10, -4 }, { 141244, 10, -4 }, { 91742, 10, -4 }, { 135044, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 132583, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 } }, y { { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 1116, 10, -3 }, { 1116, 10, -3 }, { -1116, 10, -3 }, { -1116, 10, -3 }, { 25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 175, 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 }, { 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 }, { 25, 10, -2 }, { -25, 10, -2 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 806, 10, -3 }, { 1653, 10, -3 }, { 1426, 10, -3 }, { 1426, 10, -3 }, { 1653, 10, -3 }, { 806, 10, -3 }, { -806, 10, -3 }, { -1653, 10, -3 }, { -1426, 10, -3 }, { -1426, 10, -3 }, { -1653, 10, -3 }, { -806, 10, -3 }, { 87, 10, -2 }, { -87, 10, -2 }, { -12131, 10, -4 }, { -206, 10, -2 }, { -22869, 10, -4 }, { 12131, 10, -4 }, { 206, 10, -2 }, { 22869, 10, -4 }, { -87, 10, -2 }, { 87, 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 }, { 87, 10, -2 }, { -87, 10, -2 }, { -87, 10, -2 }, { 87, 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 }, { 87, 10, -2 }, { -87, 10, -2 } }, style { annotation { crossed, crossed, crossed, crossed, crossed, crossed, crossed, crossed, crossed }, aid1 { 17, 18, 23, 24, 29, 30, 33, 34, 39 }, aid2 { 21, 22, 27, 28, 31, 32, 37, 38, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 112, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07C0000000000000000000000000000000000000000204000 000000000000000000001800000000000E00800000020000000000800220420000000000200000 0808000000080800020001000000000080000880030080C00F0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl -1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-3 9(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11- 14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "OENHQHLEOONYIE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 135, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 536438202, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C40H56" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 53687264, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC CC2(C)C)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC CC2(C)C)C)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 536438202, 10, -6 } } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 9, bond-chiral-def 0, bond-chiral-undef 9, isotope-atom 0, covalent-unit 1, tautomers 1 } }