PC-Compounds ::= { { id { id cid 57873985 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, element { rf, o, o, c, c, h, h, h, h, h }, radical { { aid 5, type doublet } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5 }, aid2 { 2, 4, 9, 5, 10, 5, 6, 7, 8 }, order { complex, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, conformers { { x { { 6001, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { -56, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { -1035, 10, -3 }, { -1035, 10, -3 }, { 56, 10, -2 }, { 56, 10, -2 }, { -25, 10, -2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 116, 10, -1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371804030000000000000000000000000000000000000000000 00000000000000000000001A00000800000000A080020000000002000000000000000000000000 000000000000000110000000000000000000000100000000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C2H5O2.Rf/c3-1-2-4;/h1,3-4H,2H2;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NPMYSUKTILJRSY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.151" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C2H5O2Rf" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C([CH]O)O.[Rf]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C([CH]O)O.[Rf]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 405, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.151" } }, count { heavy-atom 5, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }