PC-Compounds ::= {
  {
    id {
      id cid 6820738
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        14
      },
      aid2 {
        13,
        3,
        11,
        12,
        4,
        15,
        9,
        10,
        14,
        9,
        14,
        8,
        13,
        23,
        24,
        25,
        10,
        13,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop -1,
        lbottom 3,
        right 9,
        rtop 6,
        rbottom 10,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 53314, 10, -4 },
              { 27431, 10, -4 },
              { 36942, 10, -4 },
              { 44374, 10, -4 },
              { 70064, 10, -4 },
              { 56974, 10, -4 },
              { 70634, 10, -4 },
              { 70634, 10, -4 },
              { 53884, 10, -4 },
              { 61974, 10, -4 },
              { 2, 10, 0 },
              { 25352, 10, -4 },
              { 61974, 10, -4 },
              { 66974, 10, -4 },
              { 38231, 10, -4 },
              { 15851, 10, -4 },
              { 15392, 10, -4 },
              { 24149, 10, -4 },
              { 31417, 10, -4 },
              { 24063, 10, -4 },
              { 19288, 10, -4 },
              { 70618, 10, -4 },
              { 76004, 10, -4 },
              { 76004, 10, -4 },
              { 65265, 10, -4 }
            },
            y {
              { 8722, 10, -4 },
              { -12667, 10, -4 },
              { -15757, 10, -4 },
              { -9066, 10, -4 },
              { -12156, 10, -4 },
              { -21667, 10, -4 },
              { 8722, 10, -4 },
              { 18722, 10, -4 },
              { -12156, 10, -4 },
              { -6278, 10, -4 },
              { -19358, 10, -4 },
              { -2886, 10, -4 },
              { 3722, 10, -4 },
              { -21667, 10, -4 },
              { -21822, 10, -4 },
              { -14751, 10, -4 },
              { -23507, 10, -4 },
              { -23966, 10, -4 },
              { -1597, 10, -4 },
              { 3179, 10, -4 },
              { -4175, 10, -4 },
              { -26683, 10, -4 },
              { 5622, 10, -4 },
              { 21822, 10, -4 },
              { 21822, 10, -4 }
            },
            style {
              annotation {
                crossed
              },
              aid1 {
                4
              },
              aid2 {
                9
              }
            }
          }
        }
      }
    },
    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 { 316, 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 5
      },
      {
        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 3
      },
      {
        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 3
      },
      {
        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 '00000371C063A0000000000000000000000000000001000000000000
00000000000000000000001E001800000008080180040300026200002801033134000000010000
021220012800000000080040000000000000000000000000000000000000000000000000000000
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 "5-(dimethylaminohydrazono)imidazole-4-carbohydrazide"
      },
      {
        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 "5-(dimethylaminohydrazinylidene)-4-imidazolecarbohydrazide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-(dimethylaminohydrazinylidene)imidazole-4-carbohydrazide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-(dimethylaminohydrazinylidene)imidazole-4-carbohydrazide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-(dimethylaminohydrazinylidene)imidazole-4-carbohydrazide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-(dimethylaminohydrazono)imidazole-4-carbohydrazide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C6H11N7O/c1-13(2)12-11-5-4(6(14)10-7)8-3-9-5/h3,1
2H,7H2,1-2H3,(H,10,14)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FJEDEMUEXZLQJS-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 { -6, 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 "197.10250800"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C6H11N7O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "197.20"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN(C)NN=C1C(=NC=N1)C(=O)NN"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CN(C)NN=C1C(=NC=N1)C(=O)NN"
      },
      {
        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 { 108, 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 "197.10250800"
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}