PC-Compounds ::= {
  {
    id {
      id cid 11732527
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 9,
          value -1
        },
        {
          aid 10,
          value -1
        },
        {
          aid 11,
          value -1
        },
        {
          aid 15,
          value 1
        },
        {
          aid 16,
          value 1
        },
        {
          aid 17,
          value 1
        },
        {
          aid 18,
          value 1
        },
        {
          aid 19,
          value 1
        },
        {
          aid 20,
          value 1
        },
        {
          aid 21,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        29
      },
      aid2 {
        15,
        15,
        16,
        17,
        18,
        16,
        17,
        18,
        19,
        20,
        21,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        23,
        24,
        25,
        26,
        27,
        26,
        28,
        27,
        28,
        29,
        29,
        29,
        30
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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 {
              { 32247, 10, -4 },
              { 2, 10, 0 },
              { 27071, 10, -4 },
              { 51213, 10, -4 },
              { 2207, 10, -3 },
              { 2, 10, 0 },
              { 60873, 10, -4 },
              { 2207, 10, -3 },
              { 5515, 10, -3 },
              { 4419, 10, -3 },
              { 6573, 10, -3 },
              { 6173, 10, -3 },
              { 3341, 10, -3 },
              { 7073, 10, -3 },
              { 29659, 10, -4 },
              { 29659, 10, -4 },
              { 53801, 10, -4 },
              { 3073, 10, -3 },
              { 5173, 10, -3 },
              { 41602, 10, -4 },
              { 6073, 10, -3 },
              { 3673, 10, -3 },
              { 3673, 10, -3 },
              { 4673, 10, -3 },
              { 4073, 10, -3 },
              { 4673, 10, -3 },
              { 4073, 10, -3 },
              { 5073, 10, -3 },
              { 5073, 10, -3 },
              { 55114, 10, -4 }
            },
            y {
              { -25176, 10, -4 },
              { -18105, 10, -4 },
              { 18285, 10, -4 },
              { -25176, 10, -4 },
              { 555, 10, -4 },
              { 11214, 10, -4 },
              { -22587, 10, -4 },
              { -9446, 10, -4 },
              { 19612, 10, -4 },
              { 25176, 10, -4 },
              { -13106, 10, -4 },
              { 10215, 10, -4 },
              { 21252, 10, -4 },
              { -4445, 10, -4 },
              { -15517, 10, -4 },
              { 8626, 10, -4 },
              { -15516, 10, -4 },
              { -4445, 10, -4 },
              { 10215, 10, -4 },
              { 15516, 10, -4 },
              { -4445, 10, -4 },
              { -8445, 10, -4 },
              { 1555, 10, -4 },
              { -8445, 10, -4 },
              { -4445, 10, -4 },
              { 1555, 10, -4 },
              { 5555, 10, -4 },
              { -4445, 10, -4 },
              { 5555, 10, -4 },
              { 9939, 10, -4 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 94, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 14
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        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 "2021.10.14"
        },
        value binary '000003710073BC0000000000000000000000000060C0000000000000
00000000000000000000001C00040000000D888100000000001040000100000003000000000000
0020000000000000400200C0000000000000000000011080800E80000000000000009001008008
240040000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1,2,3,4,5,6,7-heptanitrocubane"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1,2,3,4,5,6,7-heptanitrocubane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1,2,3,4,5,6,7-heptanitrocubane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1,2,3,4,5,6,7-heptanitrocubane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1,2,3,4,5,6,7-heptanitrocubane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1,2,3,4,5,6,7-heptanitrocubane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C8HN7O14/c16-9(17)2-1-3(10(18)19)5(2,12(22)23)8(1
5(28)29)6(2,13(24)25)4(1,11(20)21)7(3,8)14(26)27/h1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GUPWSTKEIMSQHI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "418.95814773"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C8HN7O14"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "419.13"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C12C3(C4(C1(C5(C2(C3(C45[N+](=O)[O-])[N+](=O)[O-])[N+](=O)
[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C12C3(C4(C1(C5(C2(C3(C45[N+](=O)[O-])[N+](=O)[O-])[N+](=O)
[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 321, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "418.95814773"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}