PC-Compounds ::= {
  {
    id {
      id cid 72201047
    },
    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,
        40
      },
      element {
        cl,
        p,
        na,
        na,
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value 1
        },
        {
          aid 4,
          value 1
        },
        {
          aid 5,
          value 1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 9,
          value -1
        },
        {
          aid 10,
          value -1
        },
        {
          aid 12,
          value -1
        },
        {
          aid 17,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        6,
        7,
        8,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        31
      },
      aid2 {
        29,
        6,
        9,
        10,
        11,
        20,
        22,
        25,
        17,
        17,
        21,
        23,
        16,
        21,
        26,
        28,
        19,
        20,
        21,
        22,
        25,
        32,
        33,
        23,
        24,
        34,
        35,
        36,
        37,
        27,
        29,
        28,
        38,
        30,
        31,
        31,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        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,
          40
        },
        conformers {
          {
            x {
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 95622, 10, -4 },
              { 2634, 10, -3 },
              { 2, 10, 0 },
              { 4366, 10, -3 },
              { 86962, 10, -4 },
              { 78301, 10, -4 },
              { 2634, 10, -3 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 2634, 10, -3 },
              { 4366, 10, -3 },
              { 69641, 10, -4 },
              { 5232, 10, -3 },
              { 5232, 10, -3 },
              { 35, 10, -1 },
              { 60981, 10, -4 },
              { 69641, 10, -4 },
              { 5232, 10, -3 },
              { 60981, 10, -4 },
              { 78301, 10, -4 },
              { 78301, 10, -4 },
              { 86962, 10, -4 },
              { 69641, 10, -4 },
              { 4366, 10, -3 },
              { 4366, 10, -3 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 2634, 10, -3 },
              { 2634, 10, -3 },
              { 56306, 10, -4 },
              { 48335, 10, -4 },
              { 83862, 10, -4 },
              { 92331, 10, -4 },
              { 90062, 10, -4 },
              { 64272, 10, -4 },
              { 4903, 10, -3 },
              { 2097, 10, -3 },
              { 2097, 10, -3 }
            },
            y {
              { 5, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 1634, 10, -3 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 4, 10, 0 },
              { 3, 10, 0 },
              { 1634, 10, -3 },
              { 3366, 10, -3 },
              { -4, 10, 0 },
              { -4, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { -35, 10, -1 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { 2, 10, 0 },
              { 1, 10, 0 },
              { 5, 10, -1 },
              { 35, 10, -1 },
              { -1, 10, 0 },
              { -2, 10, 0 },
              { -25, 10, -1 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { -1, 10, 0 },
              { 2975, 10, -3 },
              { 2975, 10, -3 },
              { -369, 10, -4 },
              { 19, 10, -2 },
              { 10369, 10, -4 },
              { 381, 10, -2 },
              { -231, 10, -2 },
              { -231, 10, -2 },
              { -69, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                14,
                14,
                18,
                18,
                19,
                22,
                26,
                26,
                27,
                28,
                29,
                30
              },
              aid2 {
                21,
                23,
                19,
                21,
                22,
                23,
                27,
                29,
                28,
                30,
                31,
                31
              }
            }
          }
        }
      }
    },
    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 { 632, 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 11
      },
      {
        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 0
      },
      {
        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 5
      },
      {
        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 '00000371C073BC320400000000000000000000000000000000003C40
0000000000000001C000001E020C0020000C0EA19E2233F692185110AB432E72E7848280292567
20289821356EDA8A2676C1D7D384314866E013D8C927FE50030E80004000040000100000800008
000020000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;[2-(2-chloro-5-nitro-phenyl)azo-4-formyl-6-methy
l-5-oxido-3-pyridyl]methyl phosphate"
      },
      {
        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 "trisodium;[2-(2-chloro-5-nitrophenyl)azo-4-formyl-6-methyl
-5-oxido-3-pyridinyl]methyl phosphate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-6
-methyl-5-oxidopyridin-3-yl]methyl phosphate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;[2-[(2-chloro-5-nitrophenyl)diazenyl]-4-formyl-6
-methyl-5-oxidopyridin-3-yl]methyl phosphate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;[2-[(2-chloranyl-5-nitro-phenyl)diazenyl]-4-meth
anoyl-6-methyl-5-oxidanidyl-pyridin-3-yl]methyl phosphate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;[2-(2-chloro-5-nitro-phenyl)azo-4-formyl-6-methy
l-5-oxido-3-pyridyl]methyl phosphate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H12ClN4O8P.3Na/c1-7-13(21)9(5-20)10(6-27-28(24
,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15;;;/h2-5,21H,6H2,1H3,(H2,24,2
5,26);;;/q;3*+1/p-3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KZJOKAMKTYVFCP-UHFFFAOYSA-K"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "495.9539608"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H9ClN4Na3O8P"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "496.64"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)COP(=O)(
[O-])[O-])C=O)[O-].[Na+].[Na+].[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)COP(=O)(
[O-])[O-])C=O)[O-].[Na+].[Na+].[Na+]"
      },
      {
        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 { 196, 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 "495.9539608"
      }
    },
    count {
      heavy-atom 31,
      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 4,
      tautomers -1
    }
  }
}