PC-Compounds ::= {
  {
    id {
      id cid 2724130
    },
    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
      },
      element {
        cr,
        cr,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 10,
          value 1
        },
        {
          aid 11,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21
      },
      aid2 {
        3,
        4,
        6,
        7,
        3,
        5,
        8,
        9,
        12,
        14,
        22,
        13,
        15,
        23,
        16,
        24,
        17,
        25,
        18,
        26,
        19,
        27,
        20,
        28,
        21,
        29,
        20,
        30,
        21,
        31,
        32,
        33
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 866, 10, -3 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 34641, 10, -4 },
              { 366, 10, -3 },
              { 1366, 10, -3 },
              { 30981, 10, -4 },
              { 20981, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 827, 10, -2 },
              { 827, 10, -2 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 827, 10, -2 },
              { 827, 10, -2 },
              { 68671, 10, -4 },
              { 68671, 10, -4 }
            },
            y {
              { 424, 10, -2 },
              { 424, 10, -2 },
              { 474, 10, -2 },
              { 374, 10, -2 },
              { 374, 10, -2 },
              { 5106, 10, -3 },
              { 3374, 10, -3 },
              { 5106, 10, -3 },
              { 3374, 10, -3 },
              { 62, 10, -2 },
              { 586, 10, -2 },
              { 112, 10, -2 },
              { 636, 10, -2 },
              { 112, 10, -2 },
              { 636, 10, -2 },
              { 212, 10, -2 },
              { 736, 10, -2 },
              { 212, 10, -2 },
              { 736, 10, -2 },
              { 262, 10, -2 },
              { 786, 10, -2 },
              { 0, 10, 0 },
              { 524, 10, -2 },
              { 81, 10, -2 },
              { 605, 10, -2 },
              { 81, 10, -2 },
              { 605, 10, -2 },
              { 243, 10, -2 },
              { 767, 10, -2 },
              { 243, 10, -2 },
              { 767, 10, -2 },
              { 324, 10, -2 },
              { 848, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                12,
                14,
                13,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                20,
                21
              }
            }
          }
        }
      }
    },
    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 { 225, 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 7
      },
      {
        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 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 '00000371C07338000000008000000000000000000000000000002C58
0000000000000001E000001C00100000000800C112043C8092C99000A000306744008280203102
2008D9A03864980820E2C09191842008609000C8C8061000000000000000000000000000000000
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 "oxido-(oxido(dioxo)chromio)oxy-dioxo-chromium;pyridin-1-ium"
      },
      {
        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 "oxido-(oxido(dioxo)chromio)oxy-dioxochromium;pyridin-1-ium"
      },
      {
        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 "oxido-(oxido(dioxo)chromio)oxy-dioxochromium;pyridin-1-ium"
      },
      {
        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 "oxido-(oxido(dioxo)chromio)oxy-dioxochromium;pyridin-1-ium"
      },
      {
        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 "oxidanidyl-(oxidanidyl-bis(oxidanylidene)chromio)oxy-bis(o
xidanylidene)chromium;pyridin-1-ium"
      },
      {
        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 "(diketo(oxido)chromio)oxy-diketo-oxido-chromium;pyridin-1-
ium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/2C5H5N.2Cr.7O/c2*1-2-4-6-5-3-1;;;;;;;;;/h2*1-5H;;
;;;;;;;/q;;;;;;;;;2*-1/p+2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LMYWWPCAXXPJFF-UHFFFAOYSA-P"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "375.945460"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H12Cr2N2O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "376.20"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.[O-][Cr](=O)(=O)O[Cr](=O)(
=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.[O-][Cr](=O)(=O)O[Cr](=O)(
=O)[O-]"
      },
      {
        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 { 152, 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 "375.945460"
      }
    },
    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 3,
      tautomers -1
    }
  }
}