PC-Compound ::= { id { id cid 5282155 }, 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 }, element { 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, 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, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 41, 41, 42, 42 }, aid2 { 17, 20, 22, 23, 20, 26, 18, 58, 22, 29, 19, 59, 21, 60, 24, 61, 25, 62, 27, 63, 28, 64, 30, 34, 31, 35, 71, 40, 72, 43, 73, 18, 22, 44, 19, 45, 23, 46, 21, 47, 24, 48, 49, 27, 50, 25, 51, 26, 52, 28, 53, 54, 55, 56, 57, 30, 31, 33, 32, 34, 35, 37, 38, 36, 39, 40, 65, 41, 66, 42, 67, 40, 68, 43, 69, 43, 70 }, order { 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, 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, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 22, bottom 18, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 19, bottom 17, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 18, bottom 23, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 21, bottom 3, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 20, bottom 24, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 5, bottom 17, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 19, bottom 27, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 8, top 25, bottom 21, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 9, top 24, bottom 26, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 25, bottom 28, below 53, 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 }, conformers { { x { { 6001, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 112135, 10, -4 }, { 129953, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 112251, 10, -4 }, { 112251, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 121312, 10, -4 }, { 121312, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 827, 10, -2 }, { 5135, 10, -3 }, { 48059, 10, -4 }, { 71962, 10, -4 }, { 9136, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 48059, 10, -4 }, { 100757, 10, -4 }, { 96772, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 6001, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 100021, 10, -4 }, { 3403, 10, -3 }, { 112179, 10, -4 }, { 827, 10, -2 }, { 68671, 10, -4 }, { 126669, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 117469, 10, -4 }, { 135334, 10, -4 }, { 5135, 10, -3 } }, y { { -5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { -35, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -5346, 10, -4 }, { 25242, 10, -4 }, { 4, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 4653, 10, -4 }, { 25347, 10, -4 }, { 35, 10, -1 }, { 2, 10, 0 }, { 9792, 10, -4 }, { 20208, 10, -4 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { -131, 10, -2 }, { -169, 10, -2 }, { -281, 10, -2 }, { -38, 10, -2 }, { -19, 10, -2 }, { -19, 10, -2 }, { -169, 10, -2 }, { -38, 10, -2 }, { -262, 10, -2 }, { -281, 10, -2 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -312, 10, -2 }, { -381, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { 31546, 10, -4 }, { 381, 10, -2 }, { 138, 10, -2 }, { 6671, 10, -4 }, { 462, 10, -2 }, { 219, 10, -2 }, { -8508, 10, -4 }, { 22162, 10, -4 }, { 462, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 29, 29, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 39, 41, 42 }, aid2 { 30, 34, 1, 4, 6, 1, 7, 5, 27, 8, 9, 28, 30, 31, 32, 34, 35, 37, 38, 36, 39, 40, 41, 42, 40, 43, 43 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 1, 10, 3 } }, { 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 16 }, { 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 10 }, { 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 7 }, { 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 '00000371E0783E00000000000000000000000000000000000000346881 020000000000814000001A00000800000C14B09803300E800006008802A0520002020800242000 0888014608C81D373686351EA27960A5E0150FB907C8ECACCE2000000800080000400000100010 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 "3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3 R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahy dropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one" }, { 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 "3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S ,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5 ,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3 R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-d ihydroxy-2-(4-hydroxyphenyl)chromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6- (hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]o xy-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S ,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl ]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25 -21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9- 1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+ ,21+,22-,25-,26+,27+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LKZDFKLGDGSGEO-UJECXLDQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -9, 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 { 610153385, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C27H30O16" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 6105175, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O )O)OC5C(C(C(C(O5)CO)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H ]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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 { 266, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 610153385, 10, -6 } } }, count { heavy-atom 43, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 57 } }