PC-Compounds ::= { { id { id cid 44631480 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 37, 37, 38, 39, 40, 41, 41, 42, 42, 43, 45, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 53, 55, 56 }, aid2 { 24, 30, 25, 35, 26, 64, 27, 39, 28, 36, 29, 67, 29, 30, 35, 38, 70, 36, 40, 73, 43, 75, 44, 74, 39, 45, 76, 46, 77, 52, 78, 53, 79, 54, 80, 55, 81, 56, 82, 57, 83, 25, 26, 58, 27, 59, 28, 60, 29, 61, 62, 63, 31, 32, 37, 33, 38, 34, 40, 36, 42, 41, 43, 65, 44, 47, 45, 48, 49, 46, 66, 44, 46, 50, 51, 53, 68, 52, 69, 56, 71, 55, 72, 54, 54, 57, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, 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, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, double, single, single, single, double, single, single, double, single, double } }, stereo { tetrahedral { center 24, above 1, top 25, bottom 26, below 58, parity any, type tetrahedral }, tetrahedral { center 25, above 2, top 24, bottom 27, below 59, parity any, type tetrahedral }, tetrahedral { center 26, above 3, top 24, bottom 28, below 60, parity any, type tetrahedral }, tetrahedral { center 27, above 4, top 25, bottom 29, below 61, parity any, type tetrahedral } }, 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 }, conformers { { x { { 81381, 10, -4 }, { 8412, 10, -3 }, { 98628, 10, -4 }, { 64291, 10, -4 }, { 9604, 10, -3 }, { 56638, 10, -4 }, { 7264, 10, -3 }, { 96343, 10, -4 }, { 68118, 10, -4 }, { 68897, 10, -4 }, { 87108, 10, -4 }, { 77503, 10, -4 }, { 5108, 10, -3 }, { 5108, 10, -3 }, { 5055, 10, -3 }, { 95162, 10, -4 }, { 112901, 10, -4 }, { 73511, 10, -4 }, { 105515, 10, -4 }, { 9334, 10, -3 }, { 22373, 10, -4 }, { 49855, 10, -4 }, { 30026, 10, -4 }, { 86381, 10, -4 }, { 80293, 10, -4 }, { 9604, 10, -3 }, { 70379, 10, -4 }, { 103111, 10, -4 }, { 66552, 10, -4 }, { 86381, 10, -4 }, { 77721, 10, -4 }, { 77721, 10, -4 }, { 86381, 10, -4 }, { 95041, 10, -4 }, { 78032, 10, -4 }, { 95041, 10, -4 }, { 68781, 10, -4 }, { 68781, 10, -4 }, { 54377, 10, -4 }, { 8622, 10, -3 }, { 81859, 10, -4 }, { 104141, 10, -4 }, { 5972, 10, -3 }, { 5972, 10, -3 }, { 95201, 10, -4 }, { 104221, 10, -4 }, { 48289, 10, -4 }, { 91774, 10, -4 }, { 75772, 10, -4 }, { 52116, 10, -4 }, { 38375, 10, -4 }, { 79599, 10, -4 }, { 95601, 10, -4 }, { 89513, 10, -4 }, { 32287, 10, -4 }, { 46028, 10, -4 }, { 36114, 10, -4 }, { 80194, 10, -4 }, { 76519, 10, -4 }, { 91656, 10, -4 }, { 64232, 10, -4 }, { 107495, 10, -4 }, { 107495, 10, -4 }, { 104617, 10, -4 }, { 68853, 10, -4 }, { 109474, 10, -4 }, { 54265, 10, -4 }, { 95548, 10, -4 }, { 69625, 10, -4 }, { 63564, 10, -4 }, { 58263, 10, -4 }, { 36002, 10, -4 }, { 77431, 10, -4 }, { 45698, 10, -4 }, { 45698, 10, -4 }, { 100519, 10, -4 }, { 118258, 10, -4 }, { 67364, 10, -4 }, { 107888, 10, -4 }, { 89566, 10, -4 }, { 2, 10, 0 }, { 46081, 10, -4 }, { 23879, 10, -4 } }, y { { 9083, 10, -4 }, { -16749, 10, -4 }, { -11824, 10, -4 }, { -14139, 10, -4 }, { 11977, 10, -4 }, { 4339, 10, -4 }, { 10967, 10, -4 }, { 16872, 10, -4 }, { -23378, 10, -4 }, { 4809, 10, -3 }, { 28831, 10, -4 }, { 53058, 10, -4 }, { 17502, 10, -4 }, { 37985, 10, -4 }, { -3595, 10, -4 }, { 63436, 10, -4 }, { 53195, 10, -4 }, { -59028, 10, -4 }, { -45771, 10, -4 }, { -61638, 10, -4 }, { -2609, 10, -3 }, { -47178, 10, -4 }, { -44568, 10, -4 }, { 423, 10, -4 }, { -751, 10, -3 }, { -2165, 10, -4 }, { -6205, 10, -4 }, { 4906, 10, -4 }, { 3034, 10, -4 }, { 17744, 10, -4 }, { 22744, 10, -4 }, { 32744, 10, -4 }, { 37744, 10, -4 }, { 32744, 10, -4 }, { -24683, 10, -4 }, { 22744, 10, -4 }, { 17397, 10, -4 }, { 3809, 10, -3 }, { -12834, 10, -4 }, { 48159, 10, -4 }, { -33922, 10, -4 }, { 37812, 10, -4 }, { 22535, 10, -4 }, { 32952, 10, -4 }, { 53436, 10, -4 }, { 48228, 10, -4 }, { -20767, 10, -4 }, { -35227, 10, -4 }, { -41855, 10, -4 }, { -30006, 10, -4 }, { -19462, 10, -4 }, { -51094, 10, -4 }, { -44466, 10, -4 }, { -52399, 10, -4 }, { -27395, 10, -4 }, { -37939, 10, -4 }, { -36634, 10, -4 }, { 829, 10, -4 }, { -12429, 10, -4 }, { -6549, 10, -4 }, { -5396, 10, -4 }, { 522, 10, -4 }, { 929, 10, -3 }, { -13429, 10, -4 }, { 11197, 10, -4 }, { 3465, 10, -3 }, { 10067, 10, -4 }, { -30308, 10, -4 }, { -41046, 10, -4 }, { 51251, 10, -4 }, { -30815, 10, -4 }, { -13734, 10, -4 }, { 59258, 10, -4 }, { 34906, 10, -4 }, { 20581, 10, -4 }, { 66557, 10, -4 }, { 50074, 10, -4 }, { -58218, 10, -4 }, { -51499, 10, -4 }, { -66557, 10, -4 }, { -20362, 10, -4 }, { -52097, 10, -4 }, { -43758, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 25, 26, 27, 31, 31, 32, 33, 33, 34, 37, 38, 40, 41, 41, 42, 43, 45, 47, 47, 48, 49, 50, 51, 52, 53, 55, 56 }, aid2 { 1, 2, 3, 29, 32, 37, 38, 34, 40, 42, 43, 44, 45, 48, 49, 46, 44, 46, 50, 51, 53, 52, 56, 55, 54, 54, 57, 57 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 145, 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 23 }, { 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 14 }, { 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 9 }, { 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 '00000371E07C3E000000000000000000000000000000000000003060 C1800000000000015400001A00000800000C14A09802300E80000600880220D208020200002420 000088014688C809373682351E82710125E0150BB987CAECFCCEA0000108001840004000021000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatri cyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis[(3,4,5-trih ydroxybenzoyl)oxy]propanoic acid" }, { 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 "3-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatri cyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis[oxo-(3,4,5- trihydroxyphenyl)methoxy]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatri cyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis[ (3,4,5-trihydroxybenzoyl)oxy]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatri cyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis[(3,4,5-trih ydroxybenzoyl)oxy]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3,4,5,11,17,18,19-heptakis(oxidanyl)-8,14-bis(oxidanyli dene)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]- 2,3-bis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,3-digalloyloxy-3-(3,4,5,11,17,18,19-heptahydroxy-8,14-di keto-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)pr opionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28 (29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39 )23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-4 7H,7H2,(H,48,49)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KZEYIYXACMUTRM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "802.08648707" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C34H26O23" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "802.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O) O)C(C(C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O) O)C(C(C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)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 { 406, 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 "802.08648707" } }, count { heavy-atom 57, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }