PC-Compounds ::= {
  {
    id {
      id cid 4973
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      element {
        fe,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        41,
        41
      },
      aid2 {
        6,
        7,
        8,
        9,
        42,
        74,
        43,
        75,
        42,
        43,
        10,
        12,
        11,
        13,
        14,
        17,
        15,
        16,
        18,
        19,
        18,
        20,
        21,
        23,
        22,
        24,
        21,
        26,
        22,
        28,
        25,
        27,
        25,
        29,
        44,
        23,
        30,
        24,
        31,
        45,
        46,
        32,
        33,
        47,
        29,
        34,
        28,
        35,
        36,
        37,
        38,
        48,
        49,
        39,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        40,
        64,
        41,
        65,
        42,
        66,
        67,
        43,
        68,
        69,
        70,
        71,
        72,
        73
      },
      order {
        complex,
        complex,
        complex,
        complex,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { 6563, 10, -3 },
              { 70745, 10, -4 },
              { 129193, 10, -4 },
              { 85744, 10, -4 },
              { 118766, 10, -4 },
              { 65997, 10, -4 },
              { 80237, 10, -4 },
              { 51739, 10, -4 },
              { 65679, 10, -4 },
              { 73601, 10, -4 },
              { 85938, 10, -4 },
              { 58392, 10, -4 },
              { 8562, 10, -3 },
              { 46358, 10, -4 },
              { 73601, 10, -4 },
              { 58074, 10, -4 },
              { 46358, 10, -4 },
              { 83095, 10, -4 },
              { 70744, 10, -4 },
              { 94812, 10, -4 },
              { 49215, 10, -4 },
              { 82778, 10, -4 },
              { 6125, 10, -3 },
              { 94812, 10, -4 },
              { 48898, 10, -4 },
              { 37182, 10, -4 },
              { 60932, 10, -4 },
              { 70426, 10, -4 },
              { 37182, 10, -4 },
              { 75744, 10, -4 },
              { 102796, 10, -4 },
              { 55364, 10, -4 },
              { 102769, 10, -4 },
              { 29223, 10, -4 },
              { 55005, 10, -4 },
              { 76183, 10, -4 },
              { 29223, 10, -4 },
              { 70744, 10, -4 },
              { 112002, 10, -4 },
              { 71979, 10, -4 },
              { 2, 10, 0 },
              { 75744, 10, -4 },
              { 119987, 10, -4 },
              { 87393, 10, -4 },
              { 44853, 10, -4 },
              { 87143, 10, -4 },
              { 44514, 10, -4 },
              { 80494, 10, -4 },
              { 80494, 10, -4 },
              { 98261, 10, -4 },
              { 106172, 10, -4 },
              { 50352, 10, -4 },
              { 51714, 10, -4 },
              { 60376, 10, -4 },
              { 106524, 10, -4 },
              { 107703, 10, -4 },
              { 99014, 10, -4 },
              { 25469, 10, -4 },
              { 24288, 10, -4 },
              { 32977, 10, -4 },
              { 59999, 10, -4 },
              { 5133, 10, -3 },
              { 50012, 10, -4 },
              { 82358, 10, -4 },
              { 30007, 10, -4 },
              { 65995, 10, -4 },
              { 65995, 10, -4 },
              { 116538, 10, -4 },
              { 108627, 10, -4 },
              { 75548, 10, -4 },
              { 65804, 10, -4 },
              { 15066, 10, -4 },
              { 19216, 10, -4 },
              { 73845, 10, -4 },
              { 134144, 10, -4 }
            },
            y {
              { 10959, 10, -4 },
              { -51283, 10, -4 },
              { 2562, 10, -4 },
              { -42623, 10, -4 },
              { -11268, 10, -4 },
              { -1765, 10, -4 },
              { 11221, 10, -4 },
              { 11221, 10, -4 },
              { 24208, 10, -4 },
              { -7465, 10, -4 },
              { 4252, 10, -4 },
              { -7783, 10, -4 },
              { 18826, 10, -4 },
              { 3934, 10, -4 },
              { 30543, 10, -4 },
              { 30225, 10, -4 },
              { 18508, 10, -4 },
              { -4925, 10, -4 },
              { -16642, 10, -4 },
              { 6792, 10, -4 },
              { -4925, 10, -4 },
              { 27684, 10, -4 },
              { -16642, 10, -4 },
              { 16285, 10, -4 },
              { 27684, 10, -4 },
              { 6474, 10, -4 },
              { 39402, 10, -4 },
              { 39402, 10, -4 },
              { 15967, 10, -4 },
              { -25302, 10, -4 },
              { 772, 10, -4 },
              { -24726, 10, -4 },
              { 22342, 10, -4 },
              { 42, 10, -3 },
              { 47456, 10, -4 },
              { 47579, 10, -4 },
              { 22022, 10, -4 },
              { -33962, 10, -4 },
              { 4677, 10, -4 },
              { 56652, 10, -4 },
              { 18157, 10, -4 },
              { -42623, 10, -4 },
              { -1343, 10, -4 },
              { -9393, 10, -4 },
              { -9331, 10, -4 },
              { 32087, 10, -4 },
              { 32069, 10, -4 },
              { -29287, 10, -4 },
              { -21317, 10, -4 },
              { -3455, 10, -4 },
              { -4429, 10, -4 },
              { -21077, 10, -4 },
              { -29738, 10, -4 },
              { -28375, 10, -4 },
              { 17408, 10, -4 },
              { 26096, 10, -4 },
              { 27275, 10, -4 },
              { 5354, 10, -4 },
              { -3334, 10, -4 },
              { -4515, 10, -4 },
              { 5113, 10, -3 },
              { 52449, 10, -4 },
              { 43781, 10, -4 },
              { 47023, 10, -4 },
              { 28172, 10, -4 },
              { -29977, 10, -4 },
              { -37948, 10, -4 },
              { 8904, 10, -4 },
              { 9878, 10, -4 },
              { 61722, 10, -4 },
              { 57208, 10, -4 },
              { 21911, 10, -4 },
              { 12007, 10, -4 },
              { -56652, 10, -4 },
              { -117, 10, -3 }
            },
            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 {
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                9,
                10,
                11,
                11,
                12,
                13,
                13,
                14,
                14,
                15,
                16,
                17,
                17,
                20,
                26
              },
              aid2 {
                10,
                12,
                11,
                13,
                14,
                17,
                15,
                16,
                18,
                18,
                20,
                21,
                22,
                24,
                21,
                26,
                22,
                25,
                25,
                29,
                24,
                29
              }
            }
          }
        }
      }
    },
    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 { 158, 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 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 8
      },
      {
        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 '00000371F07FB8000000002000000000000000000001620408002040
81000000000040818000001E00000800000C08819E00028892081200A80324F24C008280202102
20089821304498082072C09091844008648000C8C8079859020E80000000000000000000000000
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 "ferrous;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-
divinyl-porphyrin-21,23-diid-2-yl]propanoic acid"
      },
      {
        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 "3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetrame
thyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+)"
      },
      {
        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 "3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetrame
thylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)"
      },
      {
        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 "3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetrame
thylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)"
      },
      {
        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 "3-[7,12-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-
tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)"
      },
      {
        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 "ferrous;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-
divinyl-porphine-21,23-diid-2-yl]propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-
33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(3
6-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)
;/q;+2/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KABFMIBPWCXCRK-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "616.177291"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C34H32FeN4O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "616.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2
)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2
)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]"
      },
      {
        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 { 101, 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 "616.177291"
      }
    },
    count {
      heavy-atom 43,
      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 2,
      tautomers -1
    }
  }
}