PC-Compounds ::= {
  {
    id {
      id cid 57167901
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        19
      },
      aid2 {
        2,
        12,
        15,
        13,
        17,
        14,
        15,
        16,
        17,
        12,
        20,
        13,
        21,
        18,
        20,
        19,
        21,
        18,
        25,
        26,
        20,
        27,
        28,
        21,
        29,
        30,
        14,
        16,
        18,
        22,
        19,
        23,
        24
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 60812, 10, -4 },
              { 63919, 10, -4 },
              { 60812, 10, -4 },
              { 63919, 10, -4 },
              { 4269, 10, -3 },
              { 82041, 10, -4 },
              { 3403, 10, -3 },
              { 90702, 10, -4 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 99362, 10, -4 },
              { 5135, 10, -3 },
              { 73381, 10, -4 },
              { 5135, 10, -3 },
              { 66648, 10, -4 },
              { 73381, 10, -4 },
              { 58083, 10, -4 },
              { 4269, 10, -3 },
              { 82041, 10, -4 },
              { 3403, 10, -3 },
              { 90702, 10, -4 },
              { 72848, 10, -4 },
              { 51883, 10, -4 },
              { 82041, 10, -4 },
              { 3732, 10, -3 },
              { 48059, 10, -4 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 104731, 10, -4 },
              { 99362, 10, -4 }
            },
            y {
              { 1797, 10, -4 },
              { 11303, 10, -4 },
              { -14297, 10, -4 },
              { 27397, 10, -4 },
              { 375, 10, -3 },
              { 935, 10, -3 },
              { -1125, 10, -3 },
              { 2435, 10, -3 },
              { -2625, 10, -3 },
              { 375, 10, -3 },
              { 935, 10, -3 },
              { -125, 10, -3 },
              { 1435, 10, -3 },
              { -1125, 10, -3 },
              { -625, 10, -3 },
              { 2435, 10, -3 },
              { 1935, 10, -3 },
              { -1625, 10, -3 },
              { 2935, 10, -3 },
              { -125, 10, -3 },
              { 1435, 10, -3 },
              { -625, 10, -3 },
              { 1935, 10, -3 },
              { 3555, 10, -3 },
              { -2935, 10, -3 },
              { -2935, 10, -3 },
              { 65, 10, -3 },
              { 995, 10, -3 },
              { 1245, 10, -3 },
              { 315, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                12,
                13,
                14,
                16
              },
              aid2 {
                12,
                15,
                13,
                17,
                14,
                15,
                16,
                17,
                12,
                20,
                13,
                21,
                18,
                20,
                19,
                21,
                14,
                16,
                18,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 393, 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 9
      },
      {
        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 3
      },
      {
        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 1
      },
      {
        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 '00000371C073C000000000000000000000000000000162C000002C58
0000000000005801FE00001C00180000000808C117042DF0BE481000A0011667640090842D1112
A01550203874108048804048401404080808024000200000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "9-(2-aminopurin-9-yl)purine-2,6-diamine"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "9-(2-amino-9-purinyl)purine-2,6-diamine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "9-(2-aminopurin-9-yl)purine-2,6-diamine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "9-(2-aminopurin-9-yl)purine-2,6-diamine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "9-(2-azanylpurin-9-yl)purine-2,6-diamine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "[2-amino-9-(2-aminopurin-9-yl)purin-6-yl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C10H9N11/c11-6-5-8(19-10(13)17-6)21(3-16-5)20-2-1
5-4-1-14-9(12)18-7(4)20/h1-3H,(H2,12,14,18)(H4,11,13,17,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BOUUPPGCYRKWPA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { -8, 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 "283.10423933"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C10H9N11"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "283.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=C2C(=NC(=N1)N)N(C=N2)N3C=NC4=C(N=C(N=C43)N)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=C2C(=NC(=N1)N)N(C=N2)N3C=NC4=C(N=C(N=C43)N)N"
      },
      {
        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 { 165, 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 "283.10423933"
      }
    },
    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 1,
      tautomers -1
    }
  }
}