PC-Compound ::= { id { id cid 14381432 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 23, 25, 24, 26, 25, 26, 6, 7, 12, 13, 8, 11, 14, 8, 9, 15, 10, 16, 17, 21, 27, 18, 21, 28, 18, 22, 29, 17, 22, 30, 19, 23, 31, 20, 23, 32, 19, 24, 33, 20, 24, 34, 18, 35, 36, 20, 37, 38, 26, 40, 25, 39, 42, 41 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 17, bottom 21, below 27, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 18, bottom 21, below 28, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 18, bottom 22, below 29, parity any, type tetrahedral }, tetrahedral { center 12, above 5, top 17, bottom 22, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 5, top 19, bottom 23, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 6, top 20, bottom 23, below 32, parity any, type tetrahedral }, tetrahedral { center 15, above 7, top 19, bottom 24, below 33, parity any, type tetrahedral }, tetrahedral { center 16, above 8, top 20, bottom 24, below 34, 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 }, conformers { { x { { 69304, 10, -4 }, { 72474, 10, -4 }, { 52271, 10, -4 }, { 79924, 10, -4 }, { 43609, 10, -4 }, { 5068, 10, -3 }, { 36538, 10, -4 }, { 43609, 10, -4 }, { 27693, 10, -4 }, { 48145, 10, -4 }, { 59526, 10, -4 }, { 39073, 10, -4 }, { 38843, 10, -4 }, { 6488, 10, -3 }, { 22339, 10, -4 }, { 48375, 10, -4 }, { 29256, 10, -4 }, { 57962, 10, -4 }, { 23952, 10, -4 }, { 63266, 10, -4 }, { 26563, 10, -4 }, { 60656, 10, -4 }, { 67218, 10, -4 }, { 2, 10, 0 }, { 59556, 10, -4 }, { 71846, 10, -4 }, { 2155, 10, -3 }, { 47223, 10, -4 }, { 65668, 10, -4 }, { 39996, 10, -4 }, { 40115, 10, -4 }, { 70988, 10, -4 }, { 1623, 10, -3 }, { 47103, 10, -4 }, { 24872, 10, -4 }, { 62346, 10, -4 }, { 19568, 10, -4 }, { 6765, 10, -3 }, { 66856, 10, -4 }, { 21122, 10, -4 }, { 14307, 10, -4 }, { 73262, 10, -4 } }, y { { 16022, 10, -4 }, { -23371, 10, -4 }, { 23371, 10, -4 }, { -2852, 10, -4 }, { 8579, 10, -4 }, { 1508, 10, -4 }, { 1508, 10, -4 }, { -5564, 10, -4 }, { 6044, 10, -4 }, { -14409, 10, -4 }, { -3028, 10, -4 }, { 17424, 10, -4 }, { 22778, 10, -4 }, { -3259, 10, -4 }, { 6274, 10, -4 }, { -19763, 10, -4 }, { 15861, 10, -4 }, { -12846, 10, -4 }, { 21164, 10, -4 }, { -18149, 10, -4 }, { -3808, 10, -4 }, { 6823, 10, -4 }, { 6486, 10, -4 }, { -3471, 10, -4 }, { 16521, 10, -4 }, { -8747, 10, -4 }, { 6885, 10, -4 }, { -2054, 10, -3 }, { -3869, 10, -4 }, { 23555, 10, -4 }, { 28846, 10, -4 }, { -4318, 10, -4 }, { 7333, 10, -4 }, { -25831, 10, -4 }, { 20245, 10, -4 }, { -1723, 10, -3 }, { 25548, 10, -4 }, { -22533, 10, -4 }, { 6819, 10, -4 }, { -678, 10, -3 }, { -5926, 10, -4 }, { 5101, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 9, 10, 11, 12, 13, 14, 15, 16 }, aid2 { 7, 8, 6, 5, 5, 6, 7, 8 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 963, 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 4 }, { 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 0 }, { 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 0 }, { 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 '00000371E0783800000000000000000000000000600183060C18000000 000489000000000000001A00000000000F14A08002000800000400080000900800000000000000 00000100000000001200000002000004000000000188E8FC8F8000000000000000800004000020 000180000C000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H16O4/c23-17-5-7-1-2-9(5)21-13-4-3-11(15(13)25-1 7)19(7,21)20-8(1)6-10(2)22(20,21)14(4)16(12(3)20)26-18(6)24/h1-16H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "GNBQPAQMMKAQQH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 7, 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 { 344104859, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H16O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 34436004, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C75C2C2C3C58C1C4OC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C75C2C2C3C58C1C4OC2=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 { 526, 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 { 344104859, 10, -6 } } }, count { heavy-atom 26, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }