PC-Compound ::= { id { id cid 4533213 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12 }, aid2 { 6, 8, 11, 26, 4, 5, 6, 13, 7, 9, 14, 10, 11, 15, 8, 16, 10, 12, 17, 9, 18, 19, 20, 21, 22, 12, 23, 24, 25 }, 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, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 13, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 9, below 14, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 3, bottom 8, below 16, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 10, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 9, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 5, bottom 12, below 23, 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 }, conformers { { x { { 21028, 10, -4 }, { 76389, 10, -4 }, { 35749, 10, -4 }, { 30749, 10, -4 }, { 53069, 10, -4 }, { 29078, 10, -4 }, { 55657, 10, -4 }, { 2, 10, 0 }, { 2103, 10, -3 }, { 48291, 10, -4 }, { 71389, 10, -4 }, { 73977, 10, -4 }, { 39644, 10, -4 }, { 28834, 10, -4 }, { 57774, 10, -4 }, { 33219, 10, -4 }, { 59459, 10, -4 }, { 138, 10, -2 }, { 2037, 10, -3 }, { 1483, 10, -3 }, { 51469, 10, -4 }, { 4216, 10, -3 }, { 67301, 10, -4 }, { 7989, 10, -3 }, { 76097, 10, -4 }, { 82589, 10, -4 } }, y { { -21348, 10, -4 }, { -14386, 10, -4 }, { -8137, 10, -4 }, { 523, 10, -4 }, { 1863, 10, -4 }, { -15507, 10, -4 }, { 11522, 10, -4 }, { -11456, 10, -4 }, { -1569, 10, -4 }, { 21348, 10, -4 }, { -5725, 10, -4 }, { 3934, 10, -4 }, { -12961, 10, -4 }, { 642, 10, -3 }, { 5901, 10, -4 }, { -20122, 10, -4 }, { 1642, 10, -3 }, { -11456, 10, -4 }, { 4596, 10, -4 }, { -1578, 10, -4 }, { 26672, 10, -4 }, { 22268, 10, -4 }, { -10387, 10, -4 }, { 2069, 10, -4 }, { 976, 10, -3 }, { -14386, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 3, 4, 5, 6, 7, 8, 11 }, aid2 { 4, 9, 10, 1, 10, 9, 2 } } } } } }, 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 { 24, 10, 1 } }, { 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 2 }, { 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 1 }, { 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 '00000371C0703000000000000000000000001200000183060000344000 000000180000000000001A00000800000D14A08002000000000600000000000000000000000000 000000000000001002000000024000040000000001C0E0F40E8000000000000000400006000030 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/C10H14O2/c11-7-2-4-1-6(7)9-5(4)3-8-10(9)12-8/h4-11H ,1-3H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "HZGOREPCCSVKGA-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 { 8, 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 { 16609938, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C10H14O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 16621696, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2CC(C1C3C2CC4C3O4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2CC(C1C3C2CC4C3O4)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 { 328, 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 { 16609938, 10, -5 } } }, count { heavy-atom 12, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }