PC-Compounds ::= {
  {
    id {
      id cid 13118
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      aid2 {
        13,
        22,
        14,
        23,
        7,
        8,
        7,
        8,
        22,
        23,
        10,
        19,
        26,
        26,
        35,
        36,
        26,
        37,
        38,
        15,
        17,
        16,
        18,
        20,
        27,
        21,
        28,
        24,
        29,
        25,
        30,
        20,
        21,
        31,
        32,
        24,
        25,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 13,
        lbottom 27,
        right 20,
        rtop 19,
        rbottom 31,
        parity any,
        type planar
      },
      planar {
        left 16,
        ltop 14,
        lbottom 28,
        right 21,
        rtop 19,
        rbottom 32,
        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,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 93244, 10, -4 },
              { 35897, 10, -4 },
              { 118276, 10, -4 },
              { 3159, 10, -3 },
              { 112924, 10, -4 },
              { 2, 10, 0 },
              { 110844, 10, -4 },
              { 29511, 10, -4 },
              { 5127, 10, -3 },
              { 41759, 10, -4 },
              { 24817, 10, -4 },
              { 36407, 10, -4 },
              { 85154, 10, -4 },
              { 45032, 10, -4 },
              { 75643, 10, -4 },
              { 47111, 10, -4 },
              { 88244, 10, -4 },
              { 51724, 10, -4 },
              { 58701, 10, -4 },
              { 68212, 10, -4 },
              { 56622, 10, -4 },
              { 101334, 10, -4 },
              { 36942, 10, -4 },
              { 98244, 10, -4 },
              { 46724, 10, -4 },
              { 34328, 10, -4 },
              { 74354, 10, -4 },
              { 42504, 10, -4 },
              { 84599, 10, -4 },
              { 5789, 10, -3 },
              { 69501, 10, -4 },
              { 61229, 10, -4 },
              { 101888, 10, -4 },
              { 49245, 10, -4 },
              { 2021, 10, -3 },
              { 23528, 10, -4 },
              { 31799, 10, -4 },
              { 42303, 10, -4 }
            },
            y {
              { 8069, 10, -4 },
              { -12262, 10, -4 },
              { 17548, 10, -4 },
              { -3868, 10, -3 },
              { 1075, 10, -4 },
              { -25809, 10, -4 },
              { 10857, 10, -4 },
              { -28899, 10, -4 },
              { 21149, 10, -4 },
              { 18059, 10, -4 },
              { 2166, 10, -3 },
              { 34532, 10, -4 },
              { 13947, 10, -4 },
              { -8195, 10, -4 },
              { 10857, 10, -4 },
              { 1586, 10, -4 },
              { 23458, 10, -4 },
              { -15627, 10, -4 },
              { 14458, 10, -4 },
              { 17548, 10, -4 },
              { 4676, 10, -4 },
              { 13947, 10, -4 },
              { -22208, 10, -4 },
              { 23458, 10, -4 },
              { -24287, 10, -4 },
              { 2475, 10, -3 },
              { 4792, 10, -4 },
              { 5735, 10, -4 },
              { 28474, 10, -4 },
              { -14978, 10, -4 },
              { 23613, 10, -4 },
              { 528, 10, -4 },
              { 28474, 10, -4 },
              { -29951, 10, -4 },
              { 25809, 10, -4 },
              { 15596, 10, -4 },
              { 3868, 10, -3 },
              { 36448, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                13,
                14,
                15,
                16,
                17,
                18,
                22,
                23
              },
              aid2 {
                13,
                22,
                14,
                23,
                17,
                18,
                20,
                21,
                24,
                25,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 601, 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 "2021.10.14"
        },
        value ival 8
      },
      {
        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 2
      },
      {
        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 5
      },
      {
        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 '00000371C073B8000000000000000000000000000001224000000000
0000000000000001E000001E001C000000080C819000318480504440A901A17273008208002C22
00288801166CDA0C263284B59B8A1920E4C01108E986BC00000000000000000000000000000000
000000000000000000'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 "2-[[3-(5-nitro-2-furyl)-1-[2-(5-nitro-2-furyl)vinyl]prop-2
-enylidene]amino]guanidine"
      },
      {
        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 "2-[1,5-bis(5-nitro-2-furanyl)penta-1,4-dien-3-ylideneamino
]guanidine"
      },
      {
        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 "2-[1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylideneamino
]guanidine"
      },
      {
        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 "2-[1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylideneamino
]guanidine"
      },
      {
        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 "2-[1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylideneamino
]guanidine"
      },
      {
        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 "2-[[3-(5-nitro-2-furyl)-1-[2-(5-nitro-2-furyl)vinyl]prop-2
-enylidene]amino]guanidine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)
19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XQCFHQBGMWUEMY-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 { 17, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "360.08183212"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H12N6O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "360.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=C(OC(=C1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=CC2=CC=C(O2)[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 "C1=C(OC(=C1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=CC2=CC=C(O2)[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 { 195, 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 "360.08183212"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}