PC-Compounds ::= {
  {
    id {
      id cid 517769
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        mn,
        mn,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c
      },
      charge {
        {
          aid 3,
          value 1
        },
        {
          aid 4,
          value 1
        },
        {
          aid 5,
          value 1
        },
        {
          aid 6,
          value 1
        },
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value 1
        },
        {
          aid 9,
          value 1
        },
        {
          aid 10,
          value 1
        },
        {
          aid 11,
          value 1
        },
        {
          aid 12,
          value 1
        },
        {
          aid 13,
          value -1
        },
        {
          aid 14,
          value -1
        },
        {
          aid 15,
          value -1
        },
        {
          aid 16,
          value -1
        },
        {
          aid 17,
          value -1
        },
        {
          aid 18,
          value -1
        },
        {
          aid 19,
          value -1
        },
        {
          aid 20,
          value -1
        },
        {
          aid 21,
          value -1
        },
        {
          aid 22,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      aid2 {
        2,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      order {
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple
      }
    },
    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
        },
        conformers {
          {
            x {
              { 3866, 10, -3 },
              { 45088, 10, -4 },
              { 2134, 10, -3 },
              { 2, 10, 0 },
              { 3866, 10, -3 },
              { 28812, 10, -4 },
              { 51516, 10, -4 },
              { 60409, 10, -4 },
              { 64784, 10, -4 },
              { 48561, 10, -4 },
              { 57944, 10, -4 },
              { 35088, 10, -4 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 3524, 10, -3 },
              { 45088, 10, -4 },
              { 52749, 10, -4 },
              { 54936, 10, -4 },
              { 46825, 10, -4 },
              { 51516, 10, -4 },
              { 40088, 10, -4 }
            },
            y {
              { -3678, 10, -4 },
              { 3982, 10, -4 },
              { -13678, 10, -4 },
              { 1322, 10, -4 },
              { -23678, 10, -4 },
              { 13379, 10, -4 },
              { -18999, 10, -4 },
              { 16838, 10, -4 },
              { 509, 10, -4 },
              { 23678, 10, -4 },
              { -11339, 10, -4 },
              { 21303, 10, -4 },
              { -8678, 10, -4 },
              { 1322, 10, -4 },
              { -13678, 10, -4 },
              { 5719, 10, -4 },
              { -11339, 10, -4 },
              { 1041, 10, -3 },
              { 2246, 10, -4 },
              { 1383, 10, -3 },
              { -3678, 10, -4 },
              { 12642, 10, -4 }
            }
          }
        }
      }
    },
    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 { 243, 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 0
      },
      {
        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 0
      },
      {
        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 '0000037100703C000000004000000000000000000000000000000000
000000000000000000000002000000000000000000000000000000000000000000000000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
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 "carbon monoxide;manganese"
      },
      {
        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 "carbon monoxide;manganese"
      },
      {
        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 "carbon monoxide;manganese"
      },
      {
        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 "carbon monoxide;manganese"
      },
      {
        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 "carbon monoxide;manganese"
      },
      {
        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 "carbon monoxide;manganese"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/10CO.2Mn/c10*1-2;;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QFEOTYVTTQCYAZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "389.825232"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10Mn2O10"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "389.98"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+
].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[Mn]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+
].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[Mn]"
      },
      {
        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 { 1, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "389.825232"
      }
    },
    count {
      heavy-atom 22,
      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 12,
      tautomers -1
    }
  }
}