PC-Compound ::= { id { id cid 5281224 }, 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 { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 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, 42, 43, 43, 44 }, aid2 { 12, 71, 11, 72, 20, 19, 8, 9, 15, 16, 7, 10, 13, 14, 11, 47, 48, 12, 45, 46, 17, 22, 18, 21, 19, 50, 20, 49, 51, 61, 62, 52, 53, 54, 55, 56, 57, 58, 59, 60, 20, 24, 19, 23, 25, 64, 26, 63, 68, 69, 70, 65, 66, 67, 28, 74, 27, 73, 30, 31, 29, 32, 75, 76, 77, 78, 79, 80, 34, 82, 33, 81, 35, 83, 36, 84, 38, 85, 37, 86, 40, 41, 39, 42, 92, 93, 94, 89, 90, 91, 43, 88, 44, 87, 44, 95, 96 }, order { single, single, single, single, 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, 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 { tetrahedral { center 11, above 2, top 7, bottom 19, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 20, below 49, parity clockwise, type tetrahedral }, planar { left 21, ltop 10, lbottom 64, right 25, rtop 74, rbottom 28, parity opposite, type planar }, planar { left 22, ltop 9, lbottom 63, right 26, rtop 73, rbottom 27, parity opposite, type planar }, planar { left 27, ltop 26, lbottom 30, right 31, rtop 82, rbottom 34, parity opposite, type planar }, planar { left 28, ltop 25, lbottom 29, right 32, rtop 81, rbottom 33, parity opposite, type planar }, planar { left 33, ltop 32, lbottom 83, right 35, rtop 85, rbottom 38, parity opposite, type planar }, planar { left 34, ltop 31, lbottom 84, right 36, rtop 86, rbottom 37, parity opposite, type planar }, planar { left 37, ltop 36, lbottom 40, right 41, rtop 88, rbottom 43, parity opposite, type planar }, planar { left 38, ltop 35, lbottom 39, right 42, rtop 87, rbottom 44, parity opposite, type planar }, planar { left 43, ltop 41, lbottom 95, right 44, rtop 96, rbottom 42, 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 }, conformers { { x { { 3866, 10, -3 }, { 116603, 10, -4 }, { 55981, 10, -4 }, { 99282, 10, -4 }, { 3, 10, 0 }, { 125263, 10, -4 }, { 125263, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 116603, 10, -4 }, { 116603, 10, -4 }, { 3866, 10, -3 }, { 135263, 10, -4 }, { 130263, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 4732, 10, -3 }, { 107942, 10, -4 }, { 107942, 10, -4 }, { 4732, 10, -3 }, { 116603, 10, -4 }, { 3866, 10, -3 }, { 99282, 10, -4 }, { 55981, 10, -4 }, { 107942, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 107942, 10, -4 }, { 116603, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 99282, 10, -4 }, { 99282, 10, -4 }, { 55981, 10, -4 }, { 90622, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 90622, 10, -4 }, { 99282, 10, -4 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 131369, 10, -4 }, { 127383, 10, -4 }, { 4403, 10, -3 }, { 121972, 10, -4 }, { 135263, 10, -4 }, { 124893, 10, -4 }, { 133363, 10, -4 }, { 135632, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 141463, 10, -4 }, { 135263, 10, -4 }, { 33291, 10, -4 }, { 121972, 10, -4 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 96182, 10, -4 }, { 93913, 10, -4 }, { 102382, 10, -4 }, { 33291, 10, -4 }, { 121972, 10, -4 }, { 5269, 10, -3 }, { 102573, 10, -4 }, { 113503, 10, -4 }, { 121972, 10, -4 }, { 119703, 10, -4 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 }, { 93913, 10, -4 }, { 6135, 10, -3 }, { 104651, 10, -4 }, { 50611, 10, -4 }, { 85252, 10, -4 }, { 7001, 10, -3 }, { 76592, 10, -4 }, { 78671, 10, -4 }, { 59081, 10, -4 }, { 50611, 10, -4 }, { 52881, 10, -4 }, { 96182, 10, -4 }, { 104651, 10, -4 }, { 102382, 10, -4 }, { 67932, 10, -4 }, { 87331, 10, -4 } }, y { { -1025, 10, -2 }, { 1025, 10, -2 }, { -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 }, { -86423, 10, -4 }, { -93326, 10, -4 }, { 86423, 10, -4 }, { 93326, 10, -4 }, { -956, 10, -2 }, { 956, 10, -2 }, { 713, 10, -2 }, { 6574, 10, -3 }, { 6347, 10, -3 }, { 7194, 10, -3 }, { -713, 10, -2 }, { -775, 10, -2 }, { -837, 10, -2 }, { -6574, 10, -3 }, { -6347, 10, -3 }, { -7194, 10, -3 }, { 775, 10, -2 }, { 837, 10, -2 }, { -594, 10, -2 }, { 594, 10, -2 }, { -77869, 10, -4 }, { -694, 10, -2 }, { -67131, 10, -4 }, { 77869, 10, -4 }, { 694, 10, -2 }, { 67131, 10, -4 }, { -1056, 10, -2 }, { 1056, 10, -2 }, { -606, 10, -2 }, { 606, 10, -2 }, { 37131, 10, -4 }, { 394, 10, -2 }, { 47869, 10, -4 }, { -37131, 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 }, { -94, 10, -2 }, { -17869, 10, -4 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { 6, 10, -2 }, { -6, 10, -2 } }, style { annotation { wedge-up, wedge-up }, aid1 { 11, 12 }, aid2 { 2, 1 } } } } } }, 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 { 134, 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 4 }, { 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 2 }, { 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 '00000371F07C3800000000000000000000000000000000000000204000 000000000000000000001A00000800000E14A080020200000002008802A0520002000000200000 08080140004808101200010000400004C0000881038888C00F0000000000000000000000000000 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 "(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)- 4-hydroxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadec a-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-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 "(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)- 4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca- 1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-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 "(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)- 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca- 1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-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 "(6S)-2,4,4-trimethyl-6-oxidanyl-3-[(1E,3E,5E,7E,9E,11E,13E,1 5E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-oxidanyl-3-oxidanylid ene-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 "(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)- 4-hydroxy-3-keto-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octade ca-1,3,5,7,9,11,13,15,17-nonaenyl]-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/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35 (41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-4 0(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-2 2+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "MQZIGYBFDRPAKN-UWFIBFSHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 103, 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 { 59638656, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C40H52O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 59683848, 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(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2 =C(C(=O)C(CC2(C)C)O)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(C[C@@H](C1=O)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)[C@H](CC2(C)C)O)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 { 746, 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 { 59638656, 10, -5 } } }, count { heavy-atom 44, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 9, bond-chiral-def 9, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 253 } }