PC-Compound ::= { id { id cid 73399 }, 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 }, element { 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, 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, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 25, 25, 25, 26, 26, 26 }, aid2 { 9, 11, 10, 12, 19, 25, 20, 26, 23, 41, 24, 42, 8, 9, 12, 27, 10, 11, 28, 13, 30, 14, 29, 33, 34, 31, 32, 15, 17, 16, 18, 19, 35, 20, 36, 21, 37, 22, 38, 23, 24, 23, 39, 24, 40, 43, 44, 45, 46, 47, 48 }, 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, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 14, below 29, 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 }, conformers { { x { { 46557, 10, -4 }, { 77244, 10, -4 }, { 26691, 10, -4 }, { 64264, 10, -4 }, { 40074, 10, -4 }, { 83834, 10, -4 }, { 61945, 10, -4 }, { 61945, 10, -4 }, { 52435, 10, -4 }, { 71407, 10, -4 }, { 52435, 10, -4 }, { 71407, 10, -4 }, { 49344, 10, -4 }, { 74514, 10, -4 }, { 39563, 10, -4 }, { 67836, 10, -4 }, { 56036, 10, -4 }, { 84299, 10, -4 }, { 36473, 10, -4 }, { 70942, 10, -4 }, { 52946, 10, -4 }, { 87406, 10, -4 }, { 43164, 10, -4 }, { 80727, 10, -4 }, { 2, 10, 0 }, { 6737, 10, -3 }, { 61956, 10, -4 }, { 61956, 10, -4 }, { 77532, 10, -4 }, { 46311, 10, -4 }, { 76781, 10, -4 }, { 68897, 10, -4 }, { 47065, 10, -4 }, { 54956, 10, -4 }, { 35414, 10, -4 }, { 61769, 10, -4 }, { 621, 10, -2 }, { 8844, 10, -3 }, { 57094, 10, -4 }, { 93472, 10, -4 }, { 44222, 10, -4 }, { 89901, 10, -4 }, { 15392, 10, -4 }, { 15851, 10, -4 }, { 24608, 10, -4 }, { 61477, 10, -4 }, { 69296, 10, -4 }, { 73264, 10, -4 } }, y { { 355, 10, -4 }, { 355, 10, -4 }, { 31624, 10, -4 }, { -41589, 10, -4 }, { 46487, 10, -4 }, { -45714, 10, -4 }, { 5355, 10, -4 }, { -4645, 10, -4 }, { 8445, 10, -4 }, { -7693, 10, -4 }, { -7736, 10, -4 }, { 8402, 10, -4 }, { 17955, 10, -4 }, { -17198, 10, -4 }, { 20034, 10, -4 }, { -24641, 10, -4 }, { 25387, 10, -4 }, { -1926, 10, -3 }, { 29545, 10, -4 }, { -34146, 10, -4 }, { 34897, 10, -4 }, { -28765, 10, -4 }, { 36976, 10, -4 }, { -36208, 10, -4 }, { 24193, 10, -4 }, { -51094, 10, -4 }, { 13854, 10, -4 }, { -13146, 10, -4 }, { -8655, 10, -4 }, { 9415, 10, -4 }, { 11494, 10, -4 }, { 14071, 10, -4 }, { -10836, 10, -4 }, { -134, 10, -2 }, { 15427, 10, -4 }, { -23362, 10, -4 }, { 24098, 10, -4 }, { -14646, 10, -4 }, { 39505, 10, -4 }, { -30044, 10, -4 }, { 51094, 10, -4 }, { -46992, 10, -4 }, { 28341, 10, -4 }, { 19585, 10, -4 }, { 20044, 10, -4 }, { -53021, 10, -4 }, { -56988, 10, -4 }, { -49168, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 9, 10, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 27, 28, 13, 14, 15, 17, 16, 18, 19, 20, 21, 22, 23, 24, 23, 24 } } } } } }, 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 { 431, 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 6 }, { 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 2 }, { 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 '00000371E0783800000000000000000000000000000122400000306000 000000120000014000001A00000800000D14A09802320680000600800220420000020800202000 0888000688880D262286311A82702325C0110BB807C0E0FC0EA000010000004000400002000000 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 "4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6 ,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol" }, { 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 "4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6, 6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6, 6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4, 6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6 ,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(1 4(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14 -,19+,20+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HGXBRUKMWQGOIE-AFHBHXEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 23, 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 { 358141638, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H22O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35838508, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C 4)O)OC)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 { 774, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 358141638, 10, -6 } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }