PC-Compounds ::= { { id { id cid 57509141 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value -1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15 }, aid2 { 16, 17, 18, 19, 16, 17, 18, 19, 24, 25, 26, 27, 28, 29, 13, 16, 20, 17, 21, 15, 18, 22, 19, 23 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 16, lbottom 20, right 13, rtop 21, rbottom 17, parity opposite, type planar }, planar { left 14, ltop 18, lbottom 22, right 15, rtop 23, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { 43301, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 7404, 10, -3 }, { 63301, 10, -4 }, { 7404, 10, -3 }, { 63301, 10, -4 }, { 7404, 10, -3 }, { 63301, 10, -4 } }, y { { 55, 10, -1 }, { 6, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 7, 10, 0 }, { 45, 10, -1 }, { 0, 10, 0 }, { 25, 10, -1 }, { 325, 10, -2 }, { 575, 10, -2 }, { 75, 10, -2 }, { 55, 10, -1 }, { 6, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 6, 10, 0 }, { 55, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 488, 10, -2 }, { 662, 10, -2 }, { 212, 10, -2 }, { 38, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 606, 10, -2 }, { 606, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 } } } } } }, charge -4, 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 { 108, 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 11 }, { 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 3 }, { 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 '00000371C0703C000000000000000000000000000000000000000000 00000000000000000000001A00000800000800808000000800000000880020D208000000000000 000808000000400004000000000010000000000001800000000000000000000000000000000000 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 "(E)-but-2-enedioate;trihydrate" }, { 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 "(E)-2-butenedioate;trihydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-but-2-enedioate;trihydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-but-2-enedioate;trihydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-but-2-enedioate;trihydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "difumarate;trihydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C4H4O4.3H2O/c2*5-3(6)1-2-4(7)8;;;/h2*1-2H,(H,5,6 )(H,7,8);3*1H2/p-4/b2*2-1+;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SWEGYVABIIPISO-NFMYELBMSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.02231113" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H10O11-4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.16" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].O.O.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].O.O.O" }, { 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 { 164, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.02231113" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }