PC-Compounds ::= { { id { id cid 58369230 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, c, c, c, c, c, c, li, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 10, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10 }, aid2 { 5, 6, 5, 7, 10, 11, 21, 8, 9, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 11 }, order { single, single, single, single, double, ionic, single, single, single, single, single, single, single, single, single, single, single, single, single, single, ionic } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 10, below 12, 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 }, conformers { { x { { 5915, 10, -3 }, { 6415, 10, -3 }, { 3947, 10, -3 }, { 24608, 10, -4 }, { 6724, 10, -3 }, { 5106, 10, -3 }, { 5415, 10, -3 }, { 73118, 10, -4 }, { 76751, 10, -4 }, { 4155, 10, -3 }, { 34118, 10, -4 }, { 5009, 10, -3 }, { 54798, 10, -4 }, { 48086, 10, -4 }, { 68102, 10, -4 }, { 76762, 10, -4 }, { 78134, 10, -4 }, { 78667, 10, -4 }, { 82648, 10, -4 }, { 74835, 10, -4 }, { 2, 10, 0 } }, y { { -4197, 10, -4 }, { 11191, 10, -4 }, { -11191, 10, -4 }, { 2192, 10, -4 }, { 1681, 10, -4 }, { 1681, 10, -4 }, { 11191, 10, -4 }, { -641, 10, -3 }, { 4771, 10, -4 }, { -141, 10, -3 }, { 5282, 10, -4 }, { -4443, 10, -4 }, { 17357, 10, -4 }, { 1248, 10, -3 }, { -10054, 10, -4 }, { -11426, 10, -4 }, { -2765, 10, -4 }, { -1126, 10, -4 }, { 6687, 10, -4 }, { 10667, 10, -4 }, { 634, 10, -3 } }, style { annotation { wedge-down }, aid1 { 6 }, aid2 { 10 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 126, 10, 0 } }, { 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 5 }, { 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 1 }, { 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 0 }, { 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 '00000371C86038000000000000000000000000000001200000000000 00000000000000000000001A00000800000814A080020208000004000800001000020000000000 000000014000001100040000042200000020000600000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "lithium;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;hyd roxide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "lithium;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;hyd roxide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "lithium;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methan one;hydroxide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "lithium;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;hyd roxide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "lithium;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;hyd roxide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "lithium;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;hyd roxide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H9O3.Li.H2O/c1-6(2)8-4-5(3-7)9-6;;/h5H,4H2,1-2H 3;;1H2/q-1;+1;/p-1/t5-;;/m1../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GXBSQUFCUPMSLP-ZJIMSODOSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "153.07391223" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H10LiO4-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "153.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[Li+].CC1(OCC(O1)[C-]=O)C.[OH-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[Li+].CC1(OC[C@H](O1)[C-]=O)C.[OH-]" }, { 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 { 365, 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 "153.07391223" } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }