PC-Compound ::= { id { id cid 65064 }, 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 }, element { 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, 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, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 26, 28, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 13, 17, 12, 24, 18, 42, 23, 43, 25, 46, 26, 47, 24, 27, 48, 31, 49, 32, 50, 33, 51, 13, 14, 34, 16, 35, 15, 36, 37, 17, 18, 20, 21, 19, 22, 23, 38, 26, 39, 25, 40, 23, 41, 28, 27, 27, 29, 30, 32, 44, 31, 45, 33, 33 }, order { 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, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, double } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 16, below 35, 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 }, conformers { { x { { 77331, 10, -4 }, { 6001, 10, -3 }, { 94815, 10, -4 }, { 112632, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 94931, 10, -4 }, { 94931, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 103991, 10, -4 }, { 103991, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 94859, 10, -4 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 109349, 10, -4 }, { 100148, 10, -4 }, { 118013, 10, -4 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3403, 10, -3 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 175, 10, -2 }, { -25, 10, -2 }, { -12846, 10, -4 }, { 17742, 10, -4 }, { 125, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -2847, 10, -4 }, { 17847, 10, -4 }, { 275, 10, -2 }, { 125, 10, -2 }, { 2292, 10, -4 }, { 12708, 10, -4 }, { -125, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { 56, 10, -2 }, { 94, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 24046, 10, -4 }, { 306, 10, -2 }, { 63, 10, -2 }, { -829, 10, -4 }, { -16008, 10, -4 }, { 14662, 10, -4 }, { -63, 10, -2 }, { -306, 10, -2 }, { 156, 10, -2 }, { 456, 10, -2 }, { 387, 10, -2 }, { -456, 10, -2 }, { -156, 10, -2 }, { -387, 10, -2 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 25, 26, 28, 28, 29, 30, 31, 32 }, aid2 { 2, 16, 17, 18, 20, 21, 19, 22, 23, 26, 25, 23, 27, 27, 29, 30, 32, 31, 33, 33 } } } } } }, 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 { 667, 10, 0 } }, { 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 11 }, { 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 8 }, { 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 4 }, { 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 '00000371E0783C000000000000000000000000000000000000003460C1 000000000000915000001A00000800000C14A09802300E80000600880220D20800020800242000 0088010688C80D273286351A827921A5C0150BB987CAECFCCE2000010800084000400002100010 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-y l] 3,4,5-trihydroxybenzoate" }, { 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 "3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran -3-yl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydr o-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[(2R,3R)-5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]-3, 4-dihydro-2H-chromen-3-yl] 3,4,5-tris(oxidanyl)benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 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/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27 )20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H, 7H2/t18-,21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "WMBWREPUVVBILR-WIYYLYMNSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 12, 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 { 458084911, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H18O11" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 45837172, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(= C(C(=C4)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[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O )C4=CC(=C(C(=C4)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 { 197, 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 { 458084911, 10, -6 } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1000 } }