PC-Compounds ::= {
  {
    id {
      id cid 33009
    },
    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,
        32,
        33,
        34,
        35
      },
      element {
        ni,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        18,
        34,
        19,
        35,
        18,
        19,
        20,
        21,
        20,
        21,
        12,
        14,
        16,
        13,
        15,
        17,
        13,
        22,
        23,
        24,
        25,
        18,
        26,
        27,
        19,
        28,
        29,
        20,
        30,
        31,
        21,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 94651, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 4923, 10, -3 },
              { 45244, 10, -4 },
              { 62131, 10, -4 },
              { 66116, 10, -4 },
              { 38705, 10, -4 },
              { 46675, 10, -4 },
              { 55335, 10, -4 },
              { 47365, 10, -4 },
              { 66116, 10, -4 },
              { 62131, 10, -4 },
              { 72656, 10, -4 },
              { 64685, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 }
            },
            y {
              { 2, 10, 0 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { 5, 10, -1 },
              { 1, 10, 0 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { 2, 10, 0 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { 10826, 10, -4 },
              { 3923, 10, -4 },
              { 4174, 10, -4 },
              { 11077, 10, -4 },
              { -1475, 10, -3 },
              { -1475, 10, -3 },
              { 2975, 10, -3 },
              { 2975, 10, -3 },
              { -11077, 10, -4 },
              { -4174, 10, -4 },
              { 2975, 10, -3 },
              { 2975, 10, -3 },
              { -69, 10, -2 },
              { 219, 10, -2 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 336, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 10
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 9
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371C0733C000000000800000000000000000000000000000000
00000000000000000000001E00000800000000C180040008030002000800009008000000000000
000000008800000240000000201000000000009000000000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "nickelous;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethy
l-(carboxymethyl)amino]acetate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxy
methyl)amino]acetate;nickel(2+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxy
methyl)amino]acetate;nickel(2+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxy
methyl)amino]acetate;nickel(2+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-[2-hydroxy-2-oxoethyl-[2-[2-hydroxy-2-oxoethyl-(2-oxidan
idyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate;nickel(2+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "nickelous;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethy
l-(carboxymethyl)amino]acetate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C10H16N2O8.Ni/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(
17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HTLPAEWBUABNNS-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.010357"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H14N2NiO8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.92"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Ni+2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Ni+2]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 161, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.010357"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}