PC-Compounds ::= { { id { id cid 10006015 }, 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 }, element { o, o, 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, 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, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 18, 19, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 13, 48, 14, 49, 15, 17, 18, 21, 54, 20, 25, 56, 10, 12, 14, 37, 11, 18, 20, 15, 17, 19, 13, 16, 38, 15, 23, 21, 24, 17, 25, 22, 39, 40, 41, 26, 22, 27, 42, 43, 44, 45, 46, 47, 28, 29, 50, 51, 52, 53, 30, 55, 31, 57, 32, 58, 33, 59, 34, 60, 35, 61, 36, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, double, double, double, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 18, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 17, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 15, bottom 12, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 9, bottom 21, below 24, parity clockwise, type tetrahedral }, planar { left 16, ltop 12, lbottom 17, right 25, rtop 28, rbottom 8, parity opposite, type planar }, planar { left 26, ltop 20, lbottom 50, right 29, rtop 57, rbottom 31, parity opposite, type planar }, planar { left 28, ltop 25, lbottom 55, right 30, rtop 58, rbottom 32, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 59, right 33, rtop 61, rbottom 35, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 60, right 34, rtop 62, rbottom 36, 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 }, conformers { { x { { 71971, 10, -4 }, { 64054, 10, -4 }, { 87446, 10, -4 }, { 111213, 10, -4 }, { 55288, 10, -4 }, { 49006, 10, -4 }, { 60664, 10, -4 }, { 114965, 10, -4 }, { 72248, 10, -4 }, { 68828, 10, -4 }, { 88563, 10, -4 }, { 85975, 10, -4 }, { 76197, 10, -4 }, { 65676, 10, -4 }, { 84857, 10, -4 }, { 99964, 10, -4 }, { 102553, 10, -4 }, { 58599, 10, -4 }, { 91152, 10, -4 }, { 624, 10, -2 }, { 55405, 10, -4 }, { 51842, 10, -4 }, { 67134, 10, -4 }, { 73411, 10, -4 }, { 104965, 10, -4 }, { 52552, 10, -4 }, { 42001, 10, -4 }, { 99964, 10, -4 }, { 46124, 10, -4 }, { 104965, 10, -4 }, { 36276, 10, -4 }, { 99964, 10, -4 }, { 29848, 10, -4 }, { 104965, 10, -4 }, { 2, 10, 0 }, { 99964, 10, -4 }, { 75988, 10, -4 }, { 83775, 10, -4 }, { 9714, 10, -3 }, { 92756, 10, -4 }, { 85163, 10, -4 }, { 69755, 10, -4 }, { 61516, 10, -4 }, { 64514, 10, -4 }, { 69481, 10, -4 }, { 78206, 10, -4 }, { 77341, 10, -4 }, { 75527, 10, -4 }, { 68849, 10, -4 }, { 50431, 10, -4 }, { 43101, 10, -4 }, { 35899, 10, -4 }, { 40901, 10, -4 }, { 42896, 10, -4 }, { 93764, 10, -4 }, { 118064, 10, -4 }, { 48245, 10, -4 }, { 111165, 10, -4 }, { 34155, 10, -4 }, { 93764, 10, -4 }, { 31969, 10, -4 }, { 111165, 10, -4 }, { 18923, 10, -4 }, { 13894, 10, -4 }, { 21077, 10, -4 }, { 94595, 10, -4 }, { 96864, 10, -4 }, { 105334, 10, -4 } }, y { { 39331, 10, -4 }, { -11747, 10, -4 }, { 44927, 10, -4 }, { 21694, 10, -4 }, { 27002, 10, -4 }, { -7835, 10, -4 }, { 33108, 10, -4 }, { -1626, 10, -4 }, { 6202, 10, -4 }, { 15599, 10, -4 }, { 21782, 10, -4 }, { 12122, 10, -4 }, { 30268, 10, -4 }, { -1879, 10, -4 }, { 35268, 10, -4 }, { 7034, 10, -4 }, { 16694, 10, -4 }, { 17566, 10, -4 }, { 31441, 10, -4 }, { 2326, 10, -3 }, { -15, 10, -3 }, { 9638, 10, -4 }, { 34495, 10, -4 }, { -8218, 10, -4 }, { -1626, 10, -4 }, { 21523, 10, -4 }, { 11413, 10, -4 }, { -10286, 10, -4 }, { 29184, 10, -4 }, { -18947, 10, -4 }, { 27447, 10, -4 }, { -27607, 10, -4 }, { 35108, 10, -4 }, { -36267, 10, -4 }, { 33371, 10, -4 }, { -44927, 10, -4 }, { 1258, 10, -4 }, { 3912, 10, -4 }, { 29836, 10, -4 }, { 3743, 10, -3 }, { 33046, 10, -4 }, { 40114, 10, -4 }, { 37116, 10, -4 }, { 28876, 10, -4 }, { -13014, 10, -4 }, { -12148, 10, -4 }, { -3423, 10, -4 }, { 4441, 10, -3 }, { -15677, 10, -4 }, { 15697, 10, -4 }, { 17514, 10, -4 }, { 12513, 10, -4 }, { 5311, 10, -4 }, { -6782, 10, -4 }, { -10286, 10, -4 }, { -6995, 10, -4 }, { 3501, 10, -3 }, { -18947, 10, -4 }, { 21621, 10, -4 }, { -27607, 10, -4 }, { 40934, 10, -4 }, { -36267, 10, -4 }, { 39477, 10, -4 }, { 32294, 10, -4 }, { 27265, 10, -4 }, { -41827, 10, -4 }, { -50297, 10, -4 }, { -48027, 10, -4 } }, style { annotation { wavy, wedge-down, wedge-down, wedge-up, wedge-up }, aid1 { 9, 10, 11, 12, 13 }, aid2 { 14, 20, 19, 38, 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 124, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F0783C000000000000000000000000000000000000003060 C1000000000000800000001A00000800000F448080000200000002008802A05200020000002020 0008080140004809041208010000500004C000099183CBEEF4EF8000000000000000C000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1R,2R,6S,8S,9R,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-tr ihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyl-tricyc lo[6.2.2.02,7]dodec-4-ene-3,10,11-trione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1R,2R,6S,8S,9R,12Z)-5,6,9-trihydroxy-12-[(2E,4E)-1-hydrox yhexa-2,4-dienylidene]-1,4,6,9-tetramethyl-2-[(2E,4E)-1-oxohexa-2,4-dienyl]tri cyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1R,2R,6S,8S,9R,12Z< /I>)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2. 02,7]dodec-4-ene-3,10,11-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1R,2R,6S,8S,9R,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-tr ihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricycl o[6.2.2.02,7]dodec-4-ene-3,10,11-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1R,2R,6S,8S,9R,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-1,4,6,9- tetramethyl-5,6,9-tris(oxidanyl)-12-[(2E,4E)-1-oxidanylhexa-2,4-dienylidene]tr icyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1R,2R,6S,8S,9R,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-tr ihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyl-tricyc lo[6.2.2.02,7]dodec-4-ene-3,10,11-trione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-19-20-27(6,36)21(3 1)15(3)22(32)28(20,17(30)14-12-10-8-2)25(4,23(18)33)24(34)26(19,5)35/h7-14,19- 20,29,31,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20?,25-,26-,27+,28 +/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VNCFIIWODJHVEC-YDODVXIASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.20971797" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H32O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC=CC=CC(=C1C2C3C(C(=C(C(=O)C3(C(C1=O)(C(=O)C2(C)O)C)C(=O) C=CC=CC)C)O)(C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C/C=C/C=C/C(=C/1\[C@@H]2C3[C@](C(=C(C(=O)[C@]3([C@](C1=O)( C(=O)[C@]2(C)O)C)C(=O)/C=C/C=C/C)C)O)(C)O)/O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.20971797" } }, count { heavy-atom 36, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }