PC-Compounds ::= {
  {
    id {
      id cid 62669
    },
    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,
        36,
        37,
        38,
        39
      },
      element {
        ni,
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        h,
        h,
        h,
        h,
        h,
        h,
        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,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        5,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        4,
        6,
        8,
        9,
        5,
        7,
        10,
        11,
        20,
        21,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        22,
        23,
        24,
        25,
        26,
        27
      },
      order {
        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
      }
    },
    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,
          36,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 62089, 10, -4 },
              { 44768, 10, -4 },
              { 79409, 10, -4 },
              { 36108, 10, -4 },
              { 8807, 10, -3 },
              { 53429, 10, -4 },
              { 70749, 10, -4 },
              { 39768, 10, -4 },
              { 49768, 10, -4 },
              { 84409, 10, -4 },
              { 74409, 10, -4 },
              { 118808, 10, -4 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 62089, 10, -4 },
              { 62089, 10, -4 },
              { 62089, 10, -4 },
              { 62089, 10, -4 },
              { 30739, 10, -4 },
              { 93439, 10, -4 },
              { 67458, 10, -4 },
              { 5672, 10, -3 },
              { 62089, 10, -4 },
              { 67458, 10, -4 },
              { 5672, 10, -3 },
              { 62089, 10, -4 },
              { 124178, 10, -4 },
              { 113439, 10, -4 },
              { 10739, 10, -4 },
              { 0, 10, 0 },
              { 10739, 10, -4 },
              { 0, 10, 0 },
              { 10739, 10, -4 },
              { 0, 10, 0 },
              { 67458, 10, -4 },
              { 5672, 10, -3 },
              { 67458, 10, -4 },
              { 5672, 10, -3 }
            },
            y {
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 366, 10, -3 },
              { 366, 10, -3 },
              { 1366, 10, -3 },
              { 1366, 10, -3 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 6046, 10, -3 },
              { 3546, 10, -3 },
              { 6046, 10, -3 },
              { 8546, 10, -3 },
              { 3732, 10, -3 },
              { 6232, 10, -3 },
              { 9352, 10, -3 },
              { 122821, 10, -4 },
              { 676, 10, -3 },
              { 676, 10, -3 },
              { 9662, 10, -3 },
              { 9662, 10, -3 },
              { 8732, 10, -3 },
              { 125921, 10, -4 },
              { 125921, 10, -4 },
              { 116621, 10, -4 },
              { 6356, 10, -3 },
              { 6356, 10, -3 },
              { 3856, 10, -3 },
              { 3856, 10, -3 },
              { 6356, 10, -3 },
              { 6356, 10, -3 },
              { 8856, 10, -3 },
              { 8856, 10, -3 },
              { 4042, 10, -3 },
              { 4042, 10, -3 },
              { 6542, 10, -3 },
              { 6542, 10, -3 }
            }
          }
        }
      }
    },
    charge 0,
    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 { 76, 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 16
      },
      {
        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 10
      },
      {
        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 '00000371E0033C006000000800000000000000000000000000000000
000000000000000000000000001008000000000000000000000000800000000000300000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
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 "nickelous;ammonia;hydrogen sulfate;hexahydrate"
      },
      {
        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 "ammonia;hydrogen sulfate;nickel(2+);hexahydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azane;hydrogen sulfate;nickel(2+);hexahydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azane;hydrogen sulfate;nickel(2+);hexahydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azane;hydrogen sulfate;nickel(2+);hexahydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "nickelous;ammonia;dibisulfate;hexahydrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/2H3N.Ni.2H2O4S.6H2O/c;;;2*1-5(2,3)4;;;;;;/h2*1H3;
;2*(H2,1,2,3,4);6*1H2/q;;+2;;;;;;;;/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ZZPAXHDZFDUTLY-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "393.970937"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "H20N2NiO14S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "395.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "N.N.O.O.O.O.O.O.OS(=O)(=O)[O-].OS(=O)(=O)[O-].[Ni+2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "N.N.O.O.O.O.O.O.OS(=O)(=O)[O-].OS(=O)(=O)[O-].[Ni+2]"
      },
      {
        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 { 18, 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 "393.970937"
      }
    },
    count {
      heavy-atom 19,
      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 11,
      tautomers -1
    }
  }
}