PC-Compounds ::= {
  {
    id {
      id cid 27287
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
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        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
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        38,
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        40,
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        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
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        55,
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        58,
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        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73
      },
      element {
        zn,
        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,
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        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 2,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        }
      }
    },
    bonds {
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        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        40,
        40,
        41,
        41,
        42,
        42,
        43,
        43
      },
      aid2 {
        38,
        38,
        39,
        39,
        12,
        18,
        13,
        19,
        23,
        33,
        25,
        31,
        12,
        14,
        16,
        13,
        15,
        17,
        20,
        20,
        18,
        27,
        19,
        28,
        24,
        44,
        45,
        26,
        46,
        47,
        21,
        22,
        48,
        23,
        49,
        25,
        50,
        29,
        38,
        51,
        52,
        30,
        39,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        34,
        36,
        32,
        40,
        32,
        35,
        37,
        34,
        35,
        41,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        42,
        68,
        43,
        69,
        70,
        71,
        72,
        73
      },
      order {
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 82334, 10, -4 },
              { 76407, 10, -4 },
              { 90357, 10, -4 },
              { 132337, 10, -4 },
              { 12191, 10, -3 },
              { 67568, 10, -4 },
              { 82586, 10, -4 },
              { 52534, 10, -4 },
              { 67233, 10, -4 },
              { 72574, 10, -4 },
              { 97955, 10, -4 },
              { 75588, 10, -4 },
              { 88596, 10, -4 },
              { 62562, 10, -4 },
              { 97955, 10, -4 },
              { 78502, 10, -4 },
              { 10594, 10, -3 },
              { 59549, 10, -4 },
              { 88261, 10, -4 },
              { 85599, 10, -4 },
              { 49872, 10, -4 },
              { 85265, 10, -4 },
              { 46858, 10, -4 },
              { 74491, 10, -4 },
              { 75588, 10, -4 },
              { 115146, 10, -4 },
              { 55855, 10, -4 },
              { 105912, 10, -4 },
              { 37182, 10, -4 },
              { 72239, 10, -4 },
              { 59214, 10, -4 },
              { 62228, 10, -4 },
              { 46858, 10, -4 },
              { 37182, 10, -4 },
              { 49537, 10, -4 },
              { 28521, 10, -4 },
              { 563, 10, -2 },
              { 80418, 10, -4 },
              { 123131, 10, -4 },
              { 77995, 10, -4 },
              { 29223, 10, -4 },
              { 73791, 10, -4 },
              { 2, 10, 0 },
              { 83663, 10, -4 },
              { 82781, 10, -4 },
              { 101405, 10, -4 },
              { 109316, 10, -4 },
              { 89897, 10, -4 },
              { 4551, 10, -3 },
              { 8963, 10, -3 },
              { 69329, 10, -4 },
              { 70211, 10, -4 },
              { 119681, 10, -4 },
              { 11177, 10, -3 },
              { 51257, 10, -4 },
              { 51697, 10, -4 },
              { 60454, 10, -4 },
              { 109667, 10, -4 },
              { 110846, 10, -4 },
              { 102157, 10, -4 },
              { 45153, 10, -4 },
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              { 23152, 10, -4 },
              { 31622, 10, -4 },
              { 61293, 10, -4 },
              { 52625, 10, -4 },
              { 51307, 10, -4 },
              { 8417, 10, -3 },
              { 30007, 10, -4 },
              { 7736, 10, -3 },
              { 67616, 10, -4 },
              { 15066, 10, -4 },
              { 19216, 10, -4 }
            },
            y {
              { -59416, 10, -4 },
              { -51362, 10, -4 },
              { -41095, 10, -4 },
              { 3548, 10, -4 },
              { -10283, 10, -4 },
              { -1247, 10, -4 },
              { 12448, 10, -4 },
              { 12448, 10, -4 },
              { 26143, 10, -4 },
              { -16934, 10, -4 },
              { 7777, 10, -4 },
              { -7257, 10, -4 },
              { 5099, 10, -4 },
              { -16934, 10, -4 },
              { 17789, 10, -4 },
              { -24988, 10, -4 },
              { 1757, 10, -4 },
              { -7592, 10, -4 },
              { 20468, 10, -4 },
              { -4578, 10, -4 },
              { -4578, 10, -4 },
              { 2981, 10, -3 },
              { 4764, 10, -4 },
              { -34148, 10, -4 },
              { 32823, 10, -4 },
              { 5662, 10, -4 },
              { -24351, 10, -4 },
              { 23846, 10, -4 },
              { 7442, 10, -4 },
              { 42165, 10, -4 },
              { 32488, 10, -4 },
              { 42165, 10, -4 },
              { 20133, 10, -4 },
              { 17454, 10, -4 },
              { 2981, 10, -3 },
              { 2442, 10, -4 },
              { 50219, 10, -4 },
              { -42202, 10, -4 },
              { -358, 10, -4 },
              { 50343, 10, -4 },
              { 23509, 10, -4 },
              { 59416, 10, -4 },
              { 19644, 10, -4 },
              { -28423, 10, -4 },
              { -20502, 10, -4 },
              { -247, 10, -3 },
              { -3443, 10, -4 },
              { -9047, 10, -4 },
              { -8985, 10, -4 },
              { 34212, 10, -4 },
              { -30713, 10, -4 },
              { -38634, 10, -4 },
              { 989, 10, -3 },
              { 10863, 10, -4 },
              { -20193, 10, -4 },
              { -2895, 10, -3 },
              { -2851, 10, -3 },
              { 18912, 10, -4 },
              { 27601, 10, -4 },
              { 28779, 10, -4 },
              { 34194, 10, -4 },
              { 7812, 10, -4 },
              { -658, 10, -4 },
              { -2927, 10, -4 },
              { 53894, 10, -4 },
              { 55212, 10, -4 },
              { 46544, 10, -4 },
              { 49787, 10, -4 },
              { 29659, 10, -4 },
              { 64486, 10, -4 },
              { 59972, 10, -4 },
              { 23398, 10, -4 },
              { 13494, 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 {
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                13,
                14,
                15,
                18,
                19,
                21,
                22,
                31,
                33
              },
              aid2 {
                12,
                18,
                13,
                19,
                23,
                33,
                25,
                31,
                12,
                14,
                13,
                15,
                20,
                20,
                18,
                19,
                21,
                22,
                23,
                25,
                35,
                35
              }
            }
          }
        }
      }
    },
    charge -2,
    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 { 995, 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 0
      },
      {
        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 6
      },
      {
        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 '00000371E07FB800000000020000000000000000000162C58B000000
0000000000000001FE00001E00000000000C08819E0032C8B2081000A80324F24C008280202102
20089821306498082072C0D0D1842408648000C8C80798D9F39E80000000000000000000000000
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 "zinc;3-[18-(2-carboxylatoethyl)-3,7,12,17-tetramethyl-8,13
-divinyl-porphyrin-21,24-diid-2-yl]propanoate"
      },
      {
        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 "zinc;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,1
7-tetramethyl-2-porphyrin-21,24-diidyl]propanoate"
      },
      {
        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 "zinc;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,1
7-tetramethylporphyrin-21,24-diid-2-yl]propanoate"
      },
      {
        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 "zinc;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,1
7-tetramethylporphyrin-21,24-diid-2-yl]propanoate"
      },
      {
        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 "zinc;3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxid
anidyl-3-oxidanylidene-propyl)porphyrin-21,24-diid-2-yl]propanoate"
      },
      {
        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 "zinc;3-[18-(2-carboxylatoethyl)-3,7,12,17-tetramethyl-8,13
-divinyl-porphine-21,24-diid-2-yl]propionate"
      },
      {
        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.Zn/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-4"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FUTVBRXUIKZACV-UHFFFAOYSA-J"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "622.155847"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C34H30N4O4Zn-2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "624.0"
      },
      {
        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=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=
C1[N-]2)C)C=C)C)C=C)C)CCC(=O)[O-])CCC(=O)[O-].[Zn+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=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=
C1[N-]2)C)C=C)C)C=C)C)CCC(=O)[O-])CCC(=O)[O-].[Zn+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 { 108, 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 "622.155847"
      }
    },
    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
    }
  }
}