PC-Compounds ::= {
  {
    id {
      id cid 530
    },
    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,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        32,
        32,
        32
      },
      aid2 {
        21,
        31,
        33,
        57,
        33,
        34,
        58,
        34,
        15,
        18,
        20,
        16,
        19,
        40,
        17,
        22,
        41,
        19,
        23,
        43,
        21,
        23,
        26,
        31,
        51,
        20,
        52,
        23,
        55,
        56,
        16,
        17,
        35,
        36,
        37,
        38,
        39,
        19,
        21,
        42,
        24,
        25,
        29,
        44,
        30,
        45,
        27,
        33,
        46,
        32,
        47,
        48,
        29,
        30,
        31,
        49,
        50,
        34,
        53,
        54
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 7,
        top 16,
        bottom 17,
        below 35,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 12,
        top 27,
        bottom 33,
        below 46,
        parity any,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 138116, 10, -4 },
              { 6001, 10, -3 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 120632, 10, -4 },
              { 120632, 10, -4 },
              { 94651, 10, -4 },
              { 138232, 10, -4 },
              { 147292, 10, -4 },
              { 5135, 10, -3 },
              { 111972, 10, -4 },
              { 155933, 10, -4 },
              { 111972, 10, -4 },
              { 111972, 10, -4 },
              { 103312, 10, -4 },
              { 129292, 10, -4 },
              { 129292, 10, -4 },
              { 120632, 10, -4 },
              { 138232, 10, -4 },
              { 85991, 10, -4 },
              { 147292, 10, -4 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 111972, 10, -4 },
              { 109851, 10, -4 },
              { 105866, 10, -4 },
              { 99326, 10, -4 },
              { 107297, 10, -4 },
              { 120632, 10, -4 },
              { 94651, 10, -4 },
              { 126002, 10, -4 },
              { 13816, 10, -3 },
              { 77331, 10, -4 },
              { 9136, 10, -3 },
              { 4269, 10, -3 },
              { 4481, 10, -3 },
              { 48796, 10, -4 },
              { 63301, 10, -4 },
              { 77331, 10, -4 },
              { 5135, 10, -3 },
              { 111972, 10, -4 },
              { 31909, 10, -4 },
              { 27924, 10, -4 },
              { 161315, 10, -4 },
              { 15591, 10, -3 },
              { 2, 10, 0 },
              { 25369, 10, -4 }
            },
            y {
              { 1981, 10, -4 },
              { -12673, 10, -4 },
              { -2673, 10, -4 },
              { 12327, 10, -4 },
              { -32673, 10, -4 },
              { -32673, 10, -4 },
              { 12327, 10, -4 },
              { 32327, 10, -4 },
              { 17327, 10, -4 },
              { 32674, 10, -4 },
              { 17119, 10, -4 },
              { 2327, 10, -4 },
              { -2673, 10, -4 },
              { 32568, 10, -4 },
              { 17327, 10, -4 },
              { 27327, 10, -4 },
              { 12327, 10, -4 },
              { 17327, 10, -4 },
              { 27327, 10, -4 },
              { 2327, 10, -4 },
              { 1198, 10, -3 },
              { 12327, 10, -4 },
              { 27535, 10, -4 },
              { 17327, 10, -4 },
              { 2327, 10, -4 },
              { -2673, 10, -4 },
              { -12673, 10, -4 },
              { 2327, 10, -4 },
              { 12327, 10, -4 },
              { -2673, 10, -4 },
              { -2673, 10, -4 },
              { -17673, 10, -4 },
              { 2327, 10, -4 },
              { -27673, 10, -4 },
              { 11127, 10, -4 },
              { 33153, 10, -4 },
              { 2625, 10, -3 },
              { 7577, 10, -4 },
              { 7577, 10, -4 },
              { 38527, 10, -4 },
              { 23527, 10, -4 },
              { -773, 10, -4 },
              { 38873, 10, -4 },
              { 23527, 10, -4 },
              { -773, 10, -4 },
              { 3527, 10, -4 },
              { -18499, 10, -4 },
              { -11596, 10, -4 },
              { 15427, 10, -4 },
              { -8873, 10, -4 },
              { 8527, 10, -4 },
              { -8873, 10, -4 },
              { -11847, 10, -4 },
              { -1875, 10, -3 },
              { 29489, 10, -4 },
              { 38768, 10, -4 },
              { 427, 10, -4 },
              { -38873, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                11,
                15,
                18,
                18,
                22,
                22,
                24,
                25,
                26,
                28,
                28
              },
              aid2 {
                19,
                23,
                21,
                23,
                17,
                19,
                21,
                24,
                25,
                29,
                30,
                27,
                29,
                30
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 911, 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 9
      },
      {
        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 8
      },
      {
        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 10
      },
      {
        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 '00000371E07BF8000000000000000000000000000000000000003040
80000000000000810000001E00100800000C28C1980431C883C00200A80225D37C00820001A502
000988818864C88A6032C0DDB19461086C9602D8C9C7BCAF009E08000000000000001000000000
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 "2-[[4-[(2-amino-5-methanimidoyl-4-oxo-1,6,7,8-tetrahydropt
eridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid"
      },
      {
        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 "2-[[[4-[(2-amino-5-methanimidoyl-4-oxo-1,6,7,8-tetrahydrop
teridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[4-[(2-amino-5-methanimidoyl-4-oxo-1,6,7,8-tetrahydropt
eridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[4-[(2-amino-5-methanimidoyl-4-oxo-1,6,7,8-tetrahydropt
eridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[4-[[2-azanyl-5-(iminomethyl)-4-oxidanylidene-1,6,7,8-t
etrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[[4-[(2-amino-5-formimidoyl-4-keto-1,6,7,8-tetrahydropte
ridin-6-yl)methylamino]benzoyl]amino]glutaric acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(
22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,
21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "YCWUVLPMLLBDCU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { -12, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "472.18188052"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H24N8O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "472.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1C(N(C2=C(N1)NC(=NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=
O)O)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1C(N(C2=C(N1)NC(=NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=
O)O)C(=O)O"
      },
      {
        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 { 222, 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 "472.18188052"
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}