PC-Compounds ::= {
  {
    id {
      id cid 24744376
    },
    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
      },
      element {
        na,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      radical {
        {
          aid 1,
          type doublet
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        10,
        13,
        12,
        30,
        14,
        34,
        18,
        36,
        10,
        15,
        17,
        16,
        17,
        15,
        20,
        31,
        19,
        20,
        11,
        21,
        12,
        22,
        23,
        13,
        24,
        14,
        25,
        26,
        27,
        16,
        18,
        28,
        19,
        29,
        32,
        33,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 6,
        bottom 11,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 3,
        top 11,
        bottom 13,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 12,
        bottom 14,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 5,
        top 16,
        bottom 19,
        below 29,
        parity clockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 8771, 10, -3 },
              { 45542, 10, -4 },
              { 32867, 10, -4 },
              { 62729, 10, -4 },
              { 18072, 10, -4 },
              { 32982, 10, -4 },
              { 33062, 10, -4 },
              { 15686, 10, -4 },
              { 1654, 10, -4 },
              { 36041, 10, -4 },
              { 30137, 10, -4 },
              { 35988, 10, -4 },
              { 45509, 10, -4 },
              { 5358, 10, -3 },
              { 23535, 10, -4 },
              { 23585, 10, -4 },
              { 38858, 10, -4 },
              { 15798, 10, -4 },
              { 6038, 10, -4 },
              { 5948, 10, -4 },
              { 4044, 10, -3 },
              { 25543, 10, -4 },
              { 25516, 10, -4 },
              { 40358, 10, -4 },
              { 51043, 10, -4 },
              { 49106, 10, -4 },
              { 5703, 10, -3 },
              { 45058, 10, -4 },
              { 2166, 10, -3 },
              { 37001, 10, -4 },
              { 17035, 10, -4 },
              { 6069, 10, -4 },
              { 0, 10, 0 },
              { 67733, 10, -4 },
              { 2058, 10, -4 },
              { 13548, 10, -4 }
            },
            y {
              { 34087, 10, -4 },
              { 27181, 10, -4 },
              { 4621, 10, -4 },
              { 15314, 10, -4 },
              { 68928, 10, -4 },
              { 39822, 10, -4 },
              { 55917, 10, -4 },
              { 36721, 10, -4 },
              { 48026, 10, -4 },
              { 30302, 10, -4 },
              { 22231, 10, -4 },
              { 14121, 10, -4 },
              { 17181, 10, -4 },
              { 11276, 10, -4 },
              { 42917, 10, -4 },
              { 52917, 10, -4 },
              { 4784, 10, -3 },
              { 5919, 10, -3 },
              { 57014, 10, -4 },
              { 38995, 10, -4 },
              { 34672, 10, -4 },
              { 26394, 10, -4 },
              { 18097, 10, -4 },
              { 9723, 10, -4 },
              { 19977, 10, -4 },
              { 6984, 10, -4 },
              { 6125, 10, -4 },
              { 4781, 10, -3 },
              { 61209, 10, -4 },
              { 0, 10, 0 },
              { 3067, 10, -3 },
              { 63214, 10, -4 },
              { 58424, 10, -4 },
              { 11654, 10, -4 },
              { 34167, 10, -4 },
              { 73168, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wedge-down,
                wedge-up,
                wedge-down,
                aromatic,
                wedge-up
              },
              aid1 {
                6,
                6,
                7,
                7,
                10,
                12,
                13,
                15,
                18
              },
              aid2 {
                15,
                17,
                16,
                17,
                6,
                3,
                14,
                16,
                5
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 356, 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 "2021.05.07"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E073B8200000000000000000000000000001624000000000
00000400000000818000001E0010080000081CE1960605B017CC1600A0010661640400802D3110
A0015080385808837C0240C8011E40000F0002D35020B030020000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C11H16N4O4.Na/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(
18)2-12-4-13-11(10)15;/h4-9,16-18H,1-3H2,(H,12,13);/t6-,7+,8+,9+;/m0./s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HTGUQFQGFUKQBI-WWTDWBKBSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "291.10692429"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C11H16N4NaO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "291.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O.[Na]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O.[Na]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 112, 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 "291.10692429"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}