PC-Compound ::= { id { id cid 5281227 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 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, 16, 16, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42 }, aid2 { 18, 17, 5, 8, 11, 12, 6, 7, 13, 14, 10, 45, 46, 9, 43, 44, 15, 20, 16, 19, 18, 49, 50, 17, 47, 48, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 18, 21, 17, 22, 23, 64, 24, 63, 65, 69, 70, 66, 67, 68, 25, 72, 26, 71, 28, 30, 27, 29, 74, 75, 76, 73, 77, 78, 31, 79, 32, 80, 33, 81, 34, 82, 36, 83, 35, 84, 38, 39, 37, 40, 42, 86, 41, 85, 88, 89, 90, 87, 91, 92, 42, 93, 94 }, order { double, double, 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, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 19, ltop 8, lbottom 64, right 23, rtop 72, rbottom 25, parity opposite, type planar }, planar { left 20, ltop 7, lbottom 63, right 24, rtop 71, rbottom 26, parity opposite, type planar }, planar { left 25, ltop 23, lbottom 28, right 30, rtop 80, rbottom 32, parity opposite, type planar }, planar { left 26, ltop 24, lbottom 27, right 29, rtop 79, rbottom 31, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 81, right 33, rtop 83, rbottom 36, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 82, right 34, rtop 84, rbottom 35, parity opposite, type planar }, planar { left 35, ltop 34, lbottom 39, right 38, rtop 85, rbottom 41, parity opposite, type planar }, planar { left 36, ltop 33, lbottom 40, right 37, rtop 86, rbottom 42, parity opposite, type planar }, planar { left 41, ltop 38, lbottom 93, right 42, rtop 94, rbottom 37, parity opposite, 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 }, conformers { { x { { 133923, 10, -4 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 107942, 10, -4 }, { 3, 10, 0 }, { 107942, 10, -4 }, { 116603, 10, -4 }, { 3866, 10, -3 }, { 116603, 10, -4 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 97942, 10, -4 }, { 102942, 10, -4 }, { 125263, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 125263, 10, -4 }, { 3866, 10, -3 }, { 116603, 10, -4 }, { 133923, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 107942, 10, -4 }, { 4732, 10, -3 }, { 107942, 10, -4 }, { 116603, 10, -4 }, { 3866, 10, -3 }, { 99282, 10, -4 }, { 55981, 10, -4 }, { 99282, 10, -4 }, { 55981, 10, -4 }, { 90622, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 90622, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 55981, 10, -4 }, { 99282, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 105822, 10, -4 }, { 101836, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 120588, 10, -4 }, { 112617, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 97573, 10, -4 }, { 99842, 10, -4 }, { 108312, 10, -4 }, { 121972, 10, -4 }, { 33291, 10, -4 }, { 130823, 10, -4 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 139292, 10, -4 }, { 137023, 10, -4 }, { 102573, 10, -4 }, { 5269, 10, -3 }, { 4176, 10, -3 }, { 113503, 10, -4 }, { 121972, 10, -4 }, { 119703, 10, -4 }, { 33291, 10, -4 }, { 3556, 10, -3 }, { 93913, 10, -4 }, { 6135, 10, -3 }, { 104651, 10, -4 }, { 50611, 10, -4 }, { 85252, 10, -4 }, { 7001, 10, -3 }, { 78671, 10, -4 }, { 76592, 10, -4 }, { 96182, 10, -4 }, { 59081, 10, -4 }, { 50611, 10, -4 }, { 52881, 10, -4 }, { 104651, 10, -4 }, { 102382, 10, -4 }, { 67932, 10, -4 }, { 87331, 10, -4 } }, y { { 925, 10, -2 }, { -925, 10, -2 }, { -775, 10, -2 }, { 775, 10, -2 }, { -875, 10, -2 }, { 875, 10, -2 }, { 725, 10, -2 }, { -725, 10, -2 }, { 925, 10, -2 }, { -925, 10, -2 }, { -775, 10, -2 }, { -6884, 10, -3 }, { 775, 10, -2 }, { 6884, 10, -3 }, { 775, 10, -2 }, { -775, 10, -2 }, { -875, 10, -2 }, { 875, 10, -2 }, { -625, 10, -2 }, { 625, 10, -2 }, { 725, 10, -2 }, { -725, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 93326, 10, -4 }, { 86423, 10, -4 }, { -86423, 10, -4 }, { -93326, 10, -4 }, { -9725, 10, -3 }, { -9725, 10, -3 }, { 9725, 10, -3 }, { 9725, 10, -3 }, { -713, 10, -2 }, { -775, 10, -2 }, { -837, 10, -2 }, { -6574, 10, -3 }, { -6347, 10, -3 }, { -7194, 10, -3 }, { 837, 10, -2 }, { 775, 10, -2 }, { 713, 10, -2 }, { 7194, 10, -3 }, { 6347, 10, -3 }, { 6574, 10, -3 }, { 594, 10, -2 }, { -594, 10, -2 }, { 67131, 10, -4 }, { -77869, 10, -4 }, { -694, 10, -2 }, { -67131, 10, -4 }, { 694, 10, -2 }, { 77869, 10, -4 }, { 606, 10, -2 }, { -606, 10, -2 }, { -37131, 10, -4 }, { 37131, 10, -4 }, { 394, 10, -2 }, { 47869, 10, -4 }, { -394, 10, -2 }, { -47869, 10, -4 }, { 456, 10, -2 }, { -456, 10, -2 }, { 294, 10, -2 }, { -294, 10, -2 }, { 306, 10, -2 }, { -306, 10, -2 }, { -156, 10, -2 }, { 156, 10, -2 }, { 7131, 10, -4 }, { -7131, 10, -4 }, { -94, 10, -2 }, { -17869, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { 6, 10, -2 }, { -6, 10, -2 } } } } } }, 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 { 127, 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 2 }, { 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 '00000371F07C3000000000000000000000000000000000000000204000 000000000000000000001A00000000000E048080000200000000008802A0520000000000200000 0808010000480800120001000000000080000881030888C00F0000000000000000000000000000 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 "2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,1 6-tetramethyl-18-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)octadeca-1,3,5,7,9,11, 13,15,17-nonaenyl]cyclohex-2-en-1-one" }, { 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 "2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,1 6-tetramethyl-18-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)octadeca-1,3,5,7,9,11,1 3,15,17-nonaenyl]-1-cyclohex-2-enone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,1 6-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,1 3,15,17-nonaenyl]cyclohex-2-en-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,1 6-tetramethyl-18-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)octadeca-1,3 ,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-keto-2,6,6-trimeth yl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonae nyl]-2,4,4-trimethyl-cyclohex-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25 -27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9 )10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,3 1-19+,32-20+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "FDSDTBUPSURDBL-DKLMTRRASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 114, 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 { 564396731, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C40H52O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 56483968, 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=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C( C(=O)CCC2(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=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C /C2=C(C(=O)CCC2(C)C)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 { 341, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 564396731, 10, -6 } } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 9, bond-chiral-def 9, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }