PC-Compounds ::= { { id { id cid 67983144 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 38, 38, 38, 39, 41, 41, 42, 43, 44, 44, 45, 45, 47, 47, 48, 48, 49, 49, 50, 50 }, aid2 { 18, 20, 16, 59, 17, 60, 20, 22, 19, 61, 21, 62, 25, 30, 27, 66, 28, 39, 43, 37, 78, 42, 79, 40, 46, 80, 51, 81, 17, 18, 52, 19, 53, 21, 54, 20, 55, 56, 57, 58, 23, 24, 25, 63, 27, 64, 26, 27, 28, 29, 30, 31, 65, 32, 33, 34, 67, 35, 68, 37, 69, 37, 70, 39, 40, 42, 40, 41, 43, 44, 47, 48, 45, 71, 46, 72, 46, 73, 49, 74, 50, 75, 51, 76, 51, 77 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 2, top 17, bottom 18, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 16, bottom 19, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 16, bottom 21, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 20, bottom 17, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 4, bottom 19, below 56, parity clockwise, 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 }, conformers { { x { { 135471, 10, -4 }, { 11815, 10, -3 }, { 135471, 10, -4 }, { 152791, 10, -4 }, { 152791, 10, -4 }, { 10949, 10, -3 }, { 170351, 10, -4 }, { 135329, 10, -4 }, { 144428, 10, -4 }, { 35301, 10, -4 }, { 161903, 10, -4 }, { 17817, 10, -4 }, { 35301, 10, -4 }, { 0, 10, 0 }, { 78602, 10, -4 }, { 12681, 10, -3 }, { 135471, 10, -4 }, { 12681, 10, -3 }, { 144131, 10, -4 }, { 144131, 10, -4 }, { 11815, 10, -3 }, { 152791, 10, -4 }, { 161792, 10, -4 }, { 143791, 10, -4 }, { 161671, 10, -4 }, { 15303, 10, -3 }, { 143911, 10, -4 }, { 153069, 10, -4 }, { 161748, 10, -4 }, { 170389, 10, -4 }, { 161787, 10, -4 }, { 153146, 10, -4 }, { 170466, 10, -4 }, { 153185, 10, -4 }, { 170505, 10, -4 }, { 26641, 10, -4 }, { 161864, 10, -4 }, { 43961, 10, -4 }, { 26641, 10, -4 }, { 35301, 10, -4 }, { 52622, 10, -4 }, { 17702, 10, -4 }, { 43961, 10, -4 }, { 17702, 10, -4 }, { 8641, 10, -4 }, { 8641, 10, -4 }, { 52622, 10, -4 }, { 61282, 10, -4 }, { 61282, 10, -4 }, { 69942, 10, -4 }, { 69942, 10, -4 }, { 12681, 10, -3 }, { 130101, 10, -4 }, { 12681, 10, -3 }, { 144131, 10, -4 }, { 1495, 10, -2 }, { 122135, 10, -4 }, { 114165, 10, -4 }, { 11815, 10, -3 }, { 130101, 10, -4 }, { 152791, 10, -4 }, { 104121, 10, -4 }, { 167185, 10, -4 }, { 138397, 10, -4 }, { 175771, 10, -4 }, { 129912, 10, -4 }, { 147765, 10, -4 }, { 175824, 10, -4 }, { 147827, 10, -4 }, { 175886, 10, -4 }, { 49331, 10, -4 }, { 17773, 10, -4 }, { 3284, 10, -4 }, { 47252, 10, -4 }, { 61282, 10, -4 }, { 61282, 10, -4 }, { 75312, 10, -4 }, { 167284, 10, -4 }, { 12484, 10, -4 }, { 24, 10, -4 }, { 83972, 10, -4 } }, y { { 331, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 331, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 63725, 10, -4 }, { 63891, 10, -4 }, { 78825, 10, -4 }, { 43592, 10, -4 }, { 118758, 10, -4 }, { 73938, 10, -4 }, { 73592, 10, -4 }, { 4335, 10, -3 }, { 78592, 10, -4 }, { 181, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 281, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 48343, 10, -4 }, { 48343, 10, -4 }, { 58758, 10, -4 }, { 63792, 10, -4 }, { 58758, 10, -4 }, { 73792, 10, -4 }, { 78758, 10, -4 }, { 73725, 10, -4 }, { 88758, 10, -4 }, { 93792, 10, -4 }, { 93725, 10, -4 }, { 103792, 10, -4 }, { 103725, 10, -4 }, { 58592, 10, -4 }, { 108758, 10, -4 }, { 58592, 10, -4 }, { 48592, 10, -4 }, { 63592, 10, -4 }, { 63592, 10, -4 }, { 63938, 10, -4 }, { 48592, 10, -4 }, { 43245, 10, -4 }, { 588, 10, -2 }, { 48384, 10, -4 }, { 73592, 10, -4 }, { 58592, 10, -4 }, { 78592, 10, -4 }, { 63592, 10, -4 }, { 73592, 10, -4 }, { 119, 10, -2 }, { 1, 10, 0 }, { 343, 10, -2 }, { 119, 10, -2 }, { 25, 10, -1 }, { 3785, 10, -3 }, { 3785, 10, -3 }, { 69, 10, -2 }, { 0, 10, 0 }, { 69, 10, -2 }, { 312, 10, -2 }, { 45284, 10, -4 }, { 45284, 10, -4 }, { 76804, 10, -4 }, { 60875, 10, -4 }, { 90712, 10, -4 }, { 90604, 10, -4 }, { 106912, 10, -4 }, { 106804, 10, -4 }, { 45492, 10, -4 }, { 37046, 10, -4 }, { 61921, 10, -4 }, { 76692, 10, -4 }, { 52392, 10, -4 }, { 84792, 10, -4 }, { 60492, 10, -4 }, { 121837, 10, -4 }, { 771, 10, -2 }, { 3715, 10, -3 }, { 75492, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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 { 7, 7, 10, 10, 16, 17, 18, 19, 20, 22, 22, 23, 24, 25, 26, 26, 28, 29, 31, 31, 32, 33, 34, 35, 36, 36, 36, 38, 38, 39, 41, 41, 42, 44, 45, 47, 48, 49, 50 }, aid2 { 25, 30, 39, 43, 2, 3, 21, 5, 4, 23, 24, 25, 27, 26, 27, 28, 29, 30, 32, 33, 34, 35, 37, 37, 39, 40, 42, 40, 43, 44, 47, 48, 45, 46, 46, 49, 50, 51, 51 } } } } } }, 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 { 109, 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 15 }, { 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 9 }, { 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 '00000371E07C3C000000000000000000000000000000000000003460 C1820000000000815400001A00000800000C14B09803300E800006008802A05200000208002420 000888010608C81D373686351AA27960A5E0150FB987C8ECFCCE20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-hydroxy-3 -(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetra hydropyran-2-yl]oxy-chromen-4-one" }, { 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 "5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;5-hyd roxy-3-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy l)-2-oxanyl]oxy]-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-hydroxy-3 -(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-hydroxy-3 -(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan- 2-yl]oxychromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl) oxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one;3-(4-hydroxyphenyl) -5,7-bis(oxidanyl)chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;5-hydroxy-3-(4-h ydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran- 2-yl]oxy-chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H20O10.C15H10O5/c22-7-15-18(26)19(27)20(28)21( 31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9;16-9-3-1-8(2 -4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,8,15,18-24,26-28H,7H2;1-7, 16-18H/t15-,18-,19+,20-,21-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JBPNHWKXMMYZDQ-VPMJRETHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "702.15847025" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C36H30O15" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "702.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=CO C3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)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 "C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=CO C3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 { 253, 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 "702.15847025" } }, count { heavy-atom 51, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }