PC-Compound ::= { id { id cid 5281239 }, 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, 98, 99, 100, 101, 102, 103, 104, 105, 106 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 48, 48 }, aid2 { 7, 8, 12, 65, 17, 26, 36, 24, 86, 36, 8, 9, 13, 10, 14, 11, 15, 16, 12, 49, 50, 12, 51, 52, 53, 17, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 18, 19, 20, 66, 67, 68, 21, 69, 23, 70, 25, 28, 29, 30, 32, 71, 27, 28, 31, 26, 72, 73, 27, 74, 75, 76, 33, 79, 80, 81, 77, 78, 82, 83, 84, 85, 34, 35, 37, 87, 88, 89, 40, 90, 38, 39, 91, 92, 93, 94, 41, 42, 43, 95, 96, 97, 98, 44, 99, 45, 100, 46, 101, 47, 102, 47, 103, 48, 104, 105, 106 }, order { single, single, single, single, double, single, single, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 8, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 10, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 5, top 28, bottom 27, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 25, bottom 27, below 74, parity clockwise, type tetrahedral }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 69, rbottom 21, parity opposite, type planar }, planar { left 21, ltop 20, lbottom 70, right 23, rtop 71, rbottom 32, parity opposite, type planar }, planar { left 32, ltop 23, lbottom 34, right 35, rtop 90, rbottom 40, parity opposite, type planar }, planar { left 39, ltop 37, lbottom 41, right 42, rtop 99, rbottom 44, parity opposite, type planar }, planar { left 40, ltop 35, lbottom 95, right 43, rtop 100, rbottom 45, parity opposite, type planar }, planar { left 44, ltop 42, lbottom 101, right 46, rtop 103, rbottom 47, parity opposite, type planar }, planar { left 45, ltop 43, lbottom 102, right 47, rtop 48, rbottom 46, 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, 98, 99, 100, 101, 102, 103, 104, 105, 106 }, conformers { { x { { 60016, 10, -4 }, { 25369, 10, -4 }, { 7135, 10, -3 }, { 22635, 10, -3 }, { 20135, 10, -3 }, { 22635, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5635, 10, -3 }, { 5135, 10, -3 }, { 3769, 10, -3 }, { 4769, 10, -3 }, { 6635, 10, -3 }, { 7135, 10, -3 }, { 6635, 10, -3 }, { 8135, 10, -3 }, { 8635, 10, -3 }, { 20135, 10, -3 }, { 9635, 10, -3 }, { 20135, 10, -3 }, { 21135, 10, -3 }, { 21635, 10, -3 }, { 21135, 10, -3 }, { 19635, 10, -3 }, { 20135, 10, -3 }, { 19269, 10, -3 }, { 19269, 10, -3 }, { 10135, 10, -3 }, { 18635, 10, -3 }, { 9635, 10, -3 }, { 11135, 10, -3 }, { 23135, 10, -3 }, { 17635, 10, -3 }, { 24135, 10, -3 }, { 17135, 10, -3 }, { 11635, 10, -3 }, { 17635, 10, -3 }, { 16135, 10, -3 }, { 12635, 10, -3 }, { 15635, 10, -3 }, { 13135, 10, -3 }, { 14635, 10, -3 }, { 14135, 10, -3 }, { 14635, 10, -3 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 3403, 10, -3 }, { 57427, 10, -4 }, { 50524, 10, -4 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 43059, 10, -4 }, { 3459, 10, -3 }, { 3232, 10, -3 }, { 53059, 10, -4 }, { 5079, 10, -3 }, { 4232, 10, -3 }, { 2, 10, 0 }, { 7172, 10, -3 }, { 6325, 10, -3 }, { 60981, 10, -4 }, { 8445, 10, -3 }, { 8325, 10, -3 }, { 9945, 10, -3 }, { 217176, 10, -4 }, { 210273, 10, -4 }, { 21945, 10, -3 }, { 210273, 10, -4 }, { 217176, 10, -4 }, { 19579, 10, -3 }, { 18732, 10, -3 }, { 20755, 10, -3 }, { 20135, 10, -3 }, { 19515, 10, -3 }, { 18959, 10, -3 }, { 18959, 10, -3 }, { 18732, 10, -3 }, { 19579, 10, -3 }, { 206719, 10, -4 }, { 101719, 10, -4 }, { 9325, 10, -3 }, { 90981, 10, -4 }, { 11445, 10, -3 }, { 17325, 10, -3 }, { 24135, 10, -3 }, { 24755, 10, -3 }, { 24135, 10, -3 }, { 11325, 10, -3 }, { 170981, 10, -4 }, { 17945, 10, -3 }, { 181719, 10, -4 }, { 15825, 10, -3 }, { 12945, 10, -3 }, { 15945, 10, -3 }, { 12825, 10, -3 }, { 14325, 10, -3 }, { 140981, 10, -4 }, { 14945, 10, -3 }, { 151719, 10, -4 } }, y { { -43301, 10, -4 }, { -53301, 10, -4 }, { -38301, 10, -4 }, { 39641, 10, -4 }, { 20981, 10, -4 }, { 56962, 10, -4 }, { -38301, 10, -4 }, { -48301, 10, -4 }, { -33301, 10, -4 }, { -53301, 10, -4 }, { -38301, 10, -4 }, { -48301, 10, -4 }, { -29641, 10, -4 }, { -58301, 10, -4 }, { -24641, 10, -4 }, { -24641, 10, -4 }, { -29641, 10, -4 }, { -20981, 10, -4 }, { -1232, 10, -3 }, { -20981, 10, -4 }, { -1232, 10, -3 }, { 48301, 10, -4 }, { -1232, 10, -3 }, { 30981, 10, -4 }, { 48301, 10, -4 }, { 39641, 10, -4 }, { 30981, 10, -4 }, { 39641, 10, -4 }, { 58301, 10, -4 }, { 53301, 10, -4 }, { 25981, 10, -4 }, { -366, 10, -3 }, { 39641, 10, -4 }, { 5, 10, -1 }, { -366, 10, -3 }, { 48301, 10, -4 }, { 39641, 10, -4 }, { 48301, 10, -4 }, { 30981, 10, -4 }, { 5, 10, -1 }, { 2232, 10, -3 }, { 30981, 10, -4 }, { 5, 10, -1 }, { 2232, 10, -3 }, { 1366, 10, -3 }, { 2232, 10, -3 }, { 1366, 10, -3 }, { 5, 10, -1 }, { -58051, 10, -4 }, { -58051, 10, -4 }, { -32475, 10, -4 }, { -39378, 10, -4 }, { -54501, 10, -4 }, { -23535, 10, -4 }, { -2752, 10, -3 }, { -58301, 10, -4 }, { -64501, 10, -4 }, { -58301, 10, -4 }, { -21541, 10, -4 }, { -19272, 10, -4 }, { -27741, 10, -4 }, { -27741, 10, -4 }, { -19272, 10, -4 }, { -21541, 10, -4 }, { -50201, 10, -4 }, { -9221, 10, -4 }, { -6951, 10, -4 }, { -1542, 10, -3 }, { -2635, 10, -3 }, { -6951, 10, -4 }, { -1769, 10, -3 }, { 50422, 10, -4 }, { 54407, 10, -4 }, { 34272, 10, -4 }, { 24875, 10, -4 }, { 2886, 10, -3 }, { 58671, 10, -4 }, { 56401, 10, -4 }, { 58301, 10, -4 }, { 64501, 10, -4 }, { 58301, 10, -4 }, { 47932, 10, -4 }, { 3135, 10, -3 }, { 22881, 10, -4 }, { 20611, 10, -4 }, { 17881, 10, -4 }, { 81, 10, -2 }, { 10369, 10, -4 }, { 19, 10, -2 }, { -903, 10, -3 }, { 4501, 10, -3 }, { 42101, 10, -4 }, { 48301, 10, -4 }, { 54501, 10, -4 }, { 10369, 10, -4 }, { 1922, 10, -3 }, { 16951, 10, -4 }, { 2542, 10, -3 }, { 3635, 10, -3 }, { -369, 10, -4 }, { 16951, 10, -4 }, { 1903, 10, -3 }, { 2769, 10, -3 }, { 19, 10, -2 }, { -369, 10, -4 }, { 81, 10, -2 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-up, wedge-down }, aid1 { 7, 8, 12, 24, 26 }, aid2 { 13, 14, 2, 5, 4 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 153, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07C3800000000000000000000001200000000000000306000 000480000000000000001A00000800000E54A080020208000006008802A0D20800000000200000 08080100004808141600010002400005A000089183CAE8FC8F8000000000000000420006100030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6 S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetrame thyl-17-oxo-octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethyl-cyclohe xyl] acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "acetic acid [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-hydroxy-1,5, 5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-17-oxooctade ca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6 S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetrame thyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexy l] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(1S,5R)-3,3,5-trimethyl-5-oxidanyl-4-[(3E,5E,7E,9E,11E,13E, 15E)-3,7,12,16-tetramethyl-17-oxidanylidene-18-[(1R,3S,6S)-1,5,5-trimethyl-3-o xidanyl-7-oxabicyclo[4.1.0]heptan-6-yl]octadeca-1,3,5,7,9,11,13,15-octaenylide ne]cyclohexyl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "acetic acid [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-hydroxy-1,5, 5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-17-keto-3,7,12,16-tetramethyl-octa deca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethyl-cyclohexyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35( 47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24 -34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20- 15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SJWWTRQNNRNTPU-ABBNZJFMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 81, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 65842334, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C42H58O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 65890632, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C( C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](C C2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 964, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 65842334, 10, -5 } } }, count { heavy-atom 48, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 7, bond-chiral-def 7, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }