PC-Compounds ::= {
  {
    id {
      id cid 50910084
    },
    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
      },
      element {
        cu,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 10,
          value -1
        },
        {
          aid 11,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        16,
        28,
        17,
        29,
        18,
        30,
        19,
        31,
        16,
        17,
        18,
        19,
        12,
        26,
        13,
        27,
        14,
        16,
        20,
        15,
        17,
        21,
        18,
        22,
        23,
        19,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 10,
        top 14,
        bottom 16,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 11,
        top 15,
        bottom 17,
        below 21,
        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
        },
        conformers {
          {
            x {
              { 0, 10, 0 },
              { 73671, 10, -4 },
              { 73671, 10, -4 },
              { 30369, 10, -4 },
              { 30369, 10, -4 },
              { 6501, 10, -3 },
              { 6501, 10, -3 },
              { 3903, 10, -3 },
              { 3903, 10, -3 },
              { 5635, 10, -3 },
              { 5635, 10, -3 },
              { 5635, 10, -3 },
              { 5635, 10, -3 },
              { 4769, 10, -3 },
              { 4769, 10, -3 },
              { 6501, 10, -3 },
              { 6501, 10, -3 },
              { 3903, 10, -3 },
              { 3903, 10, -3 },
              { 6172, 10, -3 },
              { 50981, 10, -4 },
              { 51675, 10, -4 },
              { 43705, 10, -4 },
              { 51675, 10, -4 },
              { 43705, 10, -4 },
              { 50981, 10, -4 },
              { 50981, 10, -4 },
              { 7904, 10, -3 },
              { 7904, 10, -3 },
              { 25, 10, -1 },
              { 25, 10, -1 }
            },
            y {
              { 356, 10, -2 },
              { 131, 10, -2 },
              { 612, 10, -2 },
              { 181, 10, -2 },
              { 662, 10, -2 },
              { 281, 10, -2 },
              { 762, 10, -2 },
              { 31, 10, -2 },
              { 512, 10, -2 },
              { 31, 10, -2 },
              { 512, 10, -2 },
              { 131, 10, -2 },
              { 612, 10, -2 },
              { 181, 10, -2 },
              { 662, 10, -2 },
              { 181, 10, -2 },
              { 662, 10, -2 },
              { 131, 10, -2 },
              { 612, 10, -2 },
              { 1, 10, 0 },
              { 581, 10, -2 },
              { 22849, 10, -4 },
              { 22849, 10, -4 },
              { 7095, 10, -3 },
              { 7095, 10, -3 },
              { 0, 10, 0 },
              { 481, 10, -2 },
              { 162, 10, -2 },
              { 643, 10, -2 },
              { 15, 10, -1 },
              { 631, 10, -2 }
            },
            style {
              annotation {
                wavy,
                wavy
              },
              aid1 {
                12,
                13
              },
              aid2 {
                10,
                11
              }
            }
          }
        }
      }
    },
    charge -2,
    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 { 133, 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 10
      },
      {
        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 6
      },
      {
        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 6
      },
      {
        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 '00000371C0733C000000000400000000000000000000000000000000
00000000000000000000001E00100800000828C180040008004002000800009008000000000000
000000818000000200180000000040000610000000004300000000000000000000000000000000
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 "copper;1,2-dicarboxyethylazanide"
      },
      {
        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 "copper;1,2-dicarboxyethylazanide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "copper;1,2-dicarboxyethylazanide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "copper;1,2-dicarboxyethylazanide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]azanid
e;copper"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "copper;1,2-dicarboxyethylazanide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/2C4H6NO4.Cu/c2*5-2(4(8)9)1-3(6)7;/h2*2,5H,1H2,(H,
6,7)(H,8,9);/q2*-1;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XFHPSDLSPAYYPJ-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 "326.988962"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C8H12CuN2O8-2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "327.74"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C(C(C(=O)O)[NH-])C(=O)O.C(C(C(=O)O)[NH-])C(=O)O.[Cu]"
      },
      {
        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)[NH-])C(=O)O.C(C(C(=O)O)[NH-])C(=O)O.[Cu]"
      },
      {
        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 { 151, 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 "326.988962"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 3,
      tautomers -1
    }
  }
}