PC-Compound ::= { id { id cid 60210728 }, 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 }, element { o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 43 }, aid2 { 18, 19, 42, 43, 6, 8, 14, 15, 7, 9, 12, 13, 11, 46, 47, 10, 44, 45, 17, 21, 16, 20, 18, 50, 51, 19, 48, 49, 61, 62, 63, 58, 59, 60, 55, 56, 57, 52, 53, 54, 18, 22, 19, 23, 24, 65, 25, 64, 69, 70, 71, 66, 67, 68, 26, 73, 27, 72, 28, 30, 29, 31, 77, 78, 79, 74, 75, 76, 32, 81, 33, 80, 34, 83, 35, 82, 36, 84, 37, 85, 38, 40, 39, 41, 42, 87, 43, 86, 90, 91, 92, 88, 89, 93, 94, 95, 96, 97 }, order { double, double, 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, 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, single, single, single, single } }, stereo { planar { left 20, ltop 9, lbottom 65, right 24, rtop 73, rbottom 26, parity opposite, type planar }, planar { left 21, ltop 8, lbottom 64, right 25, rtop 72, rbottom 27, parity opposite, type planar }, planar { left 26, ltop 24, lbottom 28, right 30, rtop 81, rbottom 32, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 29, right 31, rtop 80, rbottom 33, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 83, right 34, rtop 84, rbottom 36, parity opposite, type planar }, planar { left 33, ltop 31, lbottom 82, right 35, rtop 85, rbottom 37, parity opposite, type planar }, planar { left 36, ltop 34, lbottom 40, right 38, rtop 87, rbottom 42, parity opposite, type planar }, planar { left 37, ltop 35, lbottom 41, right 39, rtop 86, rbottom 43, 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, 95, 96, 97 }, conformers { { x { { 133923, 10, -4 }, { 55981, 10, -4 }, { 81962, 10, -4 }, { 3, 10, 0 }, { 133923, 10, -4 }, { 3, 10, 0 }, { 142583, 10, -4 }, { 3866, 10, -3 }, { 125263, 10, -4 }, { 142583, 10, -4 }, { 3866, 10, -3 }, { 138923, 10, -4 }, { 128923, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 125263, 10, -4 }, { 4732, 10, -3 }, { 133923, 10, -4 }, { 4732, 10, -3 }, { 116603, 10, -4 }, { 3866, 10, -3 }, { 116603, 10, -4 }, { 55981, 10, -4 }, { 116603, 10, -4 }, { 4732, 10, -3 }, { 107942, 10, -4 }, { 4732, 10, -3 }, { 99282, 10, -4 }, { 3866, 10, -3 }, { 107942, 10, -4 }, { 55981, 10, -4 }, { 99282, 10, -4 }, { 55981, 10, -4 }, { 99282, 10, -4 }, { 64641, 10, -4 }, { 90622, 10, -4 }, { 64641, 10, -4 }, { 90622, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 55981, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 144704, 10, -4 }, { 148689, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 148689, 10, -4 }, { 144704, 10, -4 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 123554, 10, -4 }, { 125823, 10, -4 }, { 134292, 10, -4 }, { 133554, 10, -4 }, { 142023, 10, -4 }, { 144292, 10, -4 }, { 33291, 10, -4 }, { 111233, 10, -4 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 119703, 10, -4 }, { 111233, 10, -4 }, { 113503, 10, -4 }, { 5269, 10, -3 }, { 121972, 10, -4 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 }, { 102382, 10, -4 }, { 93913, 10, -4 }, { 96182, 10, -4 }, { 6135, 10, -3 }, { 113312, 10, -4 }, { 50611, 10, -4 }, { 93913, 10, -4 }, { 104651, 10, -4 }, { 7001, 10, -3 }, { 78671, 10, -4 }, { 95991, 10, -4 }, { 59081, 10, -4 }, { 50611, 10, -4 }, { 85062, 10, -4 }, { 76592, 10, -4 }, { 78862, 10, -4 }, { 52881, 10, -4 }, { 79841, 10, -4 }, { 75856, 10, -4 }, { 71181, 10, -4 }, { 67196, 10, -4 } }, y { { 975, 10, -2 }, { -975, 10, -2 }, { -25, 10, -2 }, { -825, 10, -2 }, { 675, 10, -2 }, { -925, 10, -2 }, { 725, 10, -2 }, { -775, 10, -2 }, { 725, 10, -2 }, { 825, 10, -2 }, { -975, 10, -2 }, { 5884, 10, -3 }, { 5884, 10, -3 }, { -825, 10, -2 }, { -7384, 10, -3 }, { 825, 10, -2 }, { -825, 10, -2 }, { 875, 10, -2 }, { -925, 10, -2 }, { 675, 10, -2 }, { -675, 10, -2 }, { 875, 10, -2 }, { -775, 10, -2 }, { 575, 10, -2 }, { -625, 10, -2 }, { 525, 10, -2 }, { -525, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { -475, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 66674, 10, -4 }, { 73577, 10, -4 }, { -91423, 10, -4 }, { -98326, 10, -4 }, { -102249, 10, -4 }, { -102249, 10, -4 }, { 81423, 10, -4 }, { 88326, 10, -4 }, { -7074, 10, -3 }, { -6847, 10, -3 }, { -7694, 10, -3 }, { -763, 10, -2 }, { -825, 10, -2 }, { -887, 10, -2 }, { 6194, 10, -3 }, { 5347, 10, -3 }, { 5574, 10, -3 }, { 5574, 10, -3 }, { 5347, 10, -3 }, { 6194, 10, -3 }, { -644, 10, -2 }, { 706, 10, -2 }, { -82869, 10, -4 }, { -744, 10, -2 }, { -72131, 10, -4 }, { 92869, 10, -4 }, { 906, 10, -2 }, { 82131, 10, -4 }, { -656, 10, -2 }, { 544, 10, -2 }, { -42131, 10, -4 }, { -444, 10, -2 }, { -52869, 10, -4 }, { 62869, 10, -4 }, { 606, 10, -2 }, { 52131, 10, -4 }, { -506, 10, -2 }, { 394, 10, -2 }, { -344, 10, -2 }, { 406, 10, -2 }, { 244, 10, -2 }, { -356, 10, -2 }, { -206, 10, -2 }, { 94, 10, -2 }, { -12131, 10, -4 }, { -144, 10, -2 }, { 32869, 10, -4 }, { 306, 10, -2 }, { 22131, 10, -4 }, { -22869, 10, -4 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { -1674, 10, -4 }, { -8577, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 125, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07C3000000000000000000000000000000000000000204000 000000000000000000001A00000000000E04A080020200000004008802A0520000000000200000 08080100004808041200210002100000800008A1030888C00F0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trim ethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7 -tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trim ethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-t etraenyl]-2,4,4-trimethyl-1-cyclohex-2-enone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trim ethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-t etraenyl]-2,4,4-trimethylcyclohex-2-en-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trim ethyl-3-oxidanylidene-cyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-no na-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-9-(3-keto-2,6,6-trimethyl- cyclohexen-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5 ,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C40H54O3/c1-29(17-19-35-33(5)37(41)21-25-39(35,7)8) 13-11-15-31(3)23-27-43-28-24-32(4)16-12-14-30(2)18-20-36-34(6)38(42)22-26-40(3 6,9)10/h11-20,23-24H,21-22,25-28H2,1-10H3/b15-11+,16-12+,19-17+,20-18+,29-13+, 30-14+,31-23+,32-24+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "TYSGZMLWBKXAII-AYIMODKESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 103, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 582407296, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C40H54O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 58285496, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCOCC=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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/COC/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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 434, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 582407296, 10, -6 } } }, count { heavy-atom 43, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 8, bond-chiral-def 8, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }