PC-Compounds ::= {
  {
    id {
      id cid 5485192
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 6,
          value 1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      aid2 {
        8,
        9,
        6,
        7,
        8,
        10,
        11,
        9,
        12,
        13,
        20,
        36,
        21,
        37,
        22,
        23,
        24,
        25,
        16,
        26,
        17,
        27,
        18,
        28,
        19,
        29,
        16,
        17,
        20,
        18,
        19,
        21,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 2, 10, 0 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 45981, 10, -4 },
              { 6001, 10, -3 },
              { 57932, 10, -4 },
              { 85991, 10, -4 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 57932, 10, -4 },
              { 85991, 10, -4 },
              { 23291, 10, -4 },
              { 66592, 10, -4 },
              { 3403, 10, -3 },
              { 85991, 10, -4 }
            },
            y {
              { -75, 10, -2 },
              { -525, 10, -2 },
              { 525, 10, -2 },
              { -225, 10, -2 },
              { 75, 10, -2 },
              { -475, 10, -2 },
              { 425, 10, -2 },
              { -175, 10, -2 },
              { -25, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { -325, 10, -2 },
              { 275, 10, -2 },
              { -225, 10, -2 },
              { -375, 10, -2 },
              { 225, 10, -2 },
              { 225, 10, -2 },
              { -375, 10, -2 },
              { 375, 10, -2 },
              { -23326, 10, -4 },
              { -16423, 10, -4 },
              { -8326, 10, -4 },
              { -1423, 10, -4 },
              { -113, 10, -2 },
              { -356, 10, -2 },
              { 94, 10, -2 },
              { 94, 10, -2 },
              { -194, 10, -2 },
              { -437, 10, -2 },
              { 256, 10, -2 },
              { 256, 10, -2 },
              { -344, 10, -2 },
              { 406, 10, -2 },
              { -506, 10, -2 },
              { 394, 10, -2 }
            }
          }
        }
      }
    },
    charge 2,
    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 { 491, 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 2
      },
      {
        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 6
      },
      {
        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 '00000371E073B0000000000000000000000000000000000000002040
00000000000000000000001E00140000000C00C100060000035004008102204642000000002002
000800800800080800000001000000000000000000000000000000000000000000000000000000
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 "oxo-[[1-[[4-(oxoammoniomethylene)-1-pyridyl]methoxymethyl]
-4-pyridylidene]methyl]ammonium"
      },
      {
        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 "oxo-[[1-[[4-(oxoammoniomethylidene)-1-pyridinyl]methoxymet
hyl]-4-pyridinylidene]methyl]ammonium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "oxo-[[1-[[4-(oxoazaniumylmethylidene)pyridin-1-yl]methoxym
ethyl]pyridin-4-ylidene]methyl]azanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "oxo-[[1-[[4-(oxoazaniumylmethylidene)pyridin-1-yl]methoxym
ethyl]pyridin-4-ylidene]methyl]azanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "oxidanylidene-[[1-[[4-(oxidanylideneazaniumylmethylidene)p
yridin-1-yl]methoxymethyl]pyridin-4-ylidene]methyl]azanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "keto-[[1-[[4-(ketoammoniomethylene)-1-pyridyl]methoxymethy
l]-4-pyridylidene]methyl]ammonium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-
7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "HIGRLDNHDGYWQJ-UHFFFAOYSA-P"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        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 "288.12224039"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H16N4O3+2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "288.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CN(C=CC1=C[NH+]=O)COCN2C=CC(=C[NH+]=O)C=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CN(C=CC1=C[NH+]=O)COCN2C=CC(=C[NH+]=O)C=C2"
      },
      {
        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 { 778, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "288.12224039"
      }
    },
    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
    }
  }
}