PC-Compounds ::= {
  {
    id {
      id cid 66868
    },
    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 {
        n,
        n,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        5,
        7,
        26,
        6,
        8,
        27,
        16,
        18,
        17,
        19,
        9,
        10,
        9,
        11,
        12,
        14,
        13,
        15,
        25,
        12,
        28,
        13,
        29,
        30,
        31,
        16,
        32,
        17,
        33,
        21,
        22,
        20,
        23,
        20,
        24,
        34,
        23,
        35,
        24,
        36,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          38
        },
        conformers {
          {
            x {
              { 50387, 10, -4 },
              { 65404, 10, -4 },
              { 35352, 10, -4 },
              { 50052, 10, -4 },
              { 58406, 10, -4 },
              { 71415, 10, -4 },
              { 42367, 10, -4 },
              { 7108, 10, -3 },
              { 68418, 10, -4 },
              { 55393, 10, -4 },
              { 80773, 10, -4 },
              { 45381, 10, -4 },
              { 80773, 10, -4 },
              { 3269, 10, -3 },
              { 68083, 10, -4 },
              { 29677, 10, -4 },
              { 58406, 10, -4 },
              { 29677, 10, -4 },
              { 42032, 10, -4 },
              { 32356, 10, -4 },
              { 2, 10, 0 },
              { 55058, 10, -4 },
              { 2, 10, 0 },
              { 45046, 10, -4 },
              { 72716, 10, -4 },
              { 50305, 10, -4 },
              { 59208, 10, -4 },
              { 59068, 10, -4 },
              { 85724, 10, -4 },
              { 41731, 10, -4 },
              { 85707, 10, -4 },
              { 28329, 10, -4 },
              { 72448, 10, -4 },
              { 27971, 10, -4 },
              { 15066, 10, -4 },
              { 58626, 10, -4 },
              { 15066, 10, -4 },
              { 41371, 10, -4 }
            },
            y {
              { -13862, 10, -4 },
              { -167, 10, -4 },
              { -167, 10, -4 },
              { 13527, 10, -4 },
              { -19873, 10, -4 },
              { -7517, 10, -4 },
              { -20208, 10, -4 },
              { 7852, 10, -4 },
              { -17194, 10, -4 },
              { -2955, 10, -3 },
              { -4838, 10, -4 },
              { -2955, 10, -3 },
              { 5173, 10, -4 },
              { -17194, 10, -4 },
              { 17194, 10, -4 },
              { -7852, 10, -4 },
              { 20208, 10, -4 },
              { 7517, 10, -4 },
              { 19873, 10, -4 },
              { 17194, 10, -4 },
              { -5173, 10, -4 },
              { 2955, 10, -3 },
              { 4838, 10, -4 },
              { 2955, 10, -3 },
              { -21662, 10, -4 },
              { -7663, 10, -4 },
              { -383, 10, -4 },
              { -34543, 10, -4 },
              { -8571, 10, -4 },
              { -34562, 10, -4 },
              { 8928, 10, -4 },
              { -216, 10, -2 },
              { 21597, 10, -4 },
              { 21578, 10, -4 },
              { -8927, 10, -4 },
              { 3462, 10, -3 },
              { 8592, 10, -4 },
              { 34543, 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 {
                1,
                1,
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                10,
                11,
                14,
                15,
                18,
                19
              },
              aid2 {
                5,
                7,
                6,
                8,
                16,
                18,
                17,
                19,
                9,
                10,
                9,
                11,
                12,
                14,
                13,
                15,
                12,
                13,
                16,
                17,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 { 403, 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 2
      },
      {
        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 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 '00000371C07B8000000000000000000000000000000162C58B000000
0000000000000001FE00001C0010000000080881160030C0B2C99000A001246244008280202102
200899203064980820E2C0D1D1842408609000C8C8071080800000000000000000000000000000
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 "21,22-dihydroporphyrin"
      },
      {
        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 "21,22-dihydroporphyrin"
      },
      {
        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 "21,22-dihydroporphyrin"
      },
      {
        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 "21,22-dihydroporphyrin"
      },
      {
        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 "21,22-dihydroporphyrin"
      },
      {
        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 "21,22-dihydroporphine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(
24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21-22H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JZRYQZJSTWVBBD-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 { 39, 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 "310.121846464"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H14N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "310.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2"
      },
      {
        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 { 574, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "310.121846464"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}