PC-Compounds ::= {
  {
    id {
      id cid 52385464
    },
    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,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      element {
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 1
        },
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        16,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        8,
        10,
        29,
        30,
        13,
        17,
        14,
        17,
        6,
        15,
        7,
        15,
        7,
        9,
        27,
        28,
        11,
        31,
        32,
        12,
        33,
        34,
        15,
        35,
        36,
        13,
        14,
        37,
        38,
        17,
        20,
        21,
        19,
        20,
        23,
        22,
        24,
        39,
        22,
        40,
        41,
        25,
        42,
        26,
        43,
        26,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 70468, 10, -4 },
              { 105109, 10, -4 },
              { 96448, 10, -4 },
              { 34782, 10, -4 },
              { 26691, 10, -4 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 79128, 10, -4 },
              { 44487, 10, -4 },
              { 87788, 10, -4 },
              { 96448, 10, -4 },
              { 87788, 10, -4 },
              { 35827, 10, -4 },
              { 113769, 10, -4 },
              { 105109, 10, -4 },
              { 13109, 10, -3 },
              { 13109, 10, -3 },
              { 122429, 10, -4 },
              { 113769, 10, -4 },
              { 122429, 10, -4 },
              { 140029, 10, -4 },
              { 140029, 10, -4 },
              { 14909, 10, -3 },
              { 14909, 10, -3 },
              { 65793, 10, -4 },
              { 57822, 10, -4 },
              { 67368, 10, -4 },
              { 73568, 10, -4 },
              { 49162, 10, -4 },
              { 57133, 10, -4 },
              { 75143, 10, -4 },
              { 83113, 10, -4 },
              { 48472, 10, -4 },
              { 40502, 10, -4 },
              { 96448, 10, -4 },
              { 82419, 10, -4 },
              { 122429, 10, -4 },
              { 1084, 10, -2 },
              { 122429, 10, -4 },
              { 139957, 10, -4 },
              { 139957, 10, -4 },
              { 154447, 10, -4 },
              { 154447, 10, -4 }
            },
            y {
              { -9161, 10, -4 },
              { -9161, 10, -4 },
              { 5839, 10, -4 },
              { -19106, 10, -4 },
              { -5094, 10, -4 },
              { -21186, 10, -4 },
              { -12525, 10, -4 },
              { -4161, 10, -4 },
              { -9161, 10, -4 },
              { -14161, 10, -4 },
              { -4161, 10, -4 },
              { -9161, 10, -4 },
              { -14161, 10, -4 },
              { 839, 10, -4 },
              { -9161, 10, -4 },
              { 5839, 10, -4 },
              { 839, 10, -4 },
              { 5839, 10, -4 },
              { 15839, 10, -4 },
              { 839, 10, -4 },
              { 15839, 10, -4 },
              { 20839, 10, -4 },
              { 492, 10, -4 },
              { 21186, 10, -4 },
              { 5631, 10, -4 },
              { 16047, 10, -4 },
              { 588, 10, -4 },
              { 588, 10, -4 },
              { -1453, 10, -3 },
              { -3792, 10, -4 },
              { -13911, 10, -4 },
              { -13911, 10, -4 },
              { -18911, 10, -4 },
              { -18911, 10, -4 },
              { 588, 10, -4 },
              { 588, 10, -4 },
              { -20361, 10, -4 },
              { 3939, 10, -4 },
              { -5361, 10, -4 },
              { 18939, 10, -4 },
              { 27039, 10, -4 },
              { -5707, 10, -4 },
              { 27385, 10, -4 },
              { 251, 10, -3 },
              { 19168, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                12,
                12,
                16,
                16,
                18,
                18,
                18,
                19,
                19,
                21,
                23,
                24,
                25
              },
              aid2 {
                13,
                17,
                14,
                17,
                6,
                15,
                7,
                15,
                7,
                13,
                14,
                20,
                21,
                19,
                20,
                23,
                22,
                24,
                22,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 407, 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 6
      },
      {
        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 1
      },
      {
        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 7
      },
      {
        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 '00000371E07B80000000000000000000000000000001600000003C60
80000000000000C1F400001C00180000000C00C11B043D90D6C81000A2023267640082802B3100
A01DD8A03844988828A2C0D951842408689002C888271080C00EC0000200001000008000040000
200000000000000000'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 "[2-(2-naphthyl)pyrimidin-5-yl]methyl-[3-(1,2,3-triaza-4-az
anidacyclopenta-2,5-dien-5-yl)propyl]ammonium"
      },
      {
        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 "[2-(2-naphthalenyl)-5-pyrimidinyl]methyl-[3-(1,2,3-triaza-
4-azanidacyclopenta-2,5-dien-5-yl)propyl]ammonium"
      },
      {
        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 "(2-naphthalen-2-ylpyrimidin-5-yl)methyl-[3-(1,2,3-triaza-4
-azanidacyclopenta-2,5-dien-5-yl)propyl]azanium"
      },
      {
        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 "(2-naphthalen-2-ylpyrimidin-5-yl)methyl-[3-(1,2,3-triaza-4
-azanidacyclopenta-2,5-dien-5-yl)propyl]azanium"
      },
      {
        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 "(2-naphthalen-2-ylpyrimidin-5-yl)methyl-[3-(1,2,3-triaza-4
-azanidacyclopenta-2,5-dien-5-yl)propyl]azanium"
      },
      {
        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-(2-naphthyl)pyrimidin-5-yl]methyl-[3-(1,2,3-triaza-4-az
anidacyclopenta-2,5-dien-5-yl)propyl]ammonium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H18N7/c1-2-5-16-10-17(8-7-15(16)4-1)19-21-12-1
4(13-22-19)11-20-9-3-6-18-23-25-26-24-18/h1-2,4-5,7-8,10,12-13,20H,3,6,9,11H2/
q-1/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "QLWIZZOGTCCWAU-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 18, 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 "345.17019364"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H19N7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "345.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C=C(C=CC2=C1)C3=NC=C(C=N3)C[NH2+]CCCC4=NN=N[N-]4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C=C(C=CC2=C1)C3=NC=C(C=N3)C[NH2+]CCCC4=NN=N[N-]4"
      },
      {
        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 { 821, 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 "345.17019364"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}