PC-Compounds ::= {
  {
    id {
      id cid 121841
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        25,
        53,
        26,
        54,
        27,
        55,
        28,
        56,
        25,
        26,
        27,
        28,
        13,
        19,
        21,
        14,
        17,
        22,
        15,
        20,
        23,
        16,
        18,
        24,
        15,
        29,
        30,
        16,
        31,
        32,
        39,
        40,
        33,
        34,
        19,
        43,
        44,
        20,
        35,
        36,
        41,
        42,
        37,
        38,
        25,
        45,
        46,
        26,
        47,
        48,
        27,
        49,
        50,
        28,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 26147, 10, -4 },
              { 28879, 10, -4 },
              { 88356, 10, -4 },
              { 92194, 10, -4 },
              { 23886, 10, -4 },
              { 24397, 10, -4 },
              { 71036, 10, -4 },
              { 89934, 10, -4 },
              { 43715, 10, -4 },
              { 43715, 10, -4 },
              { 71036, 10, -4 },
              { 70105, 10, -4 },
              { 53715, 10, -4 },
              { 53374, 10, -4 },
              { 62375, 10, -4 },
              { 60445, 10, -4 },
              { 36644, 10, -4 },
              { 75105, 10, -4 },
              { 36644, 10, -4 },
              { 71036, 10, -4 },
              { 39888, 10, -4 },
              { 41127, 10, -4 },
              { 79696, 10, -4 },
              { 76192, 10, -4 },
              { 29974, 10, -4 },
              { 31468, 10, -4 },
              { 79696, 10, -4 },
              { 86107, 10, -4 },
              { 51595, 10, -4 },
              { 5211, 10, -3 },
              { 58453, 10, -4 },
              { 50754, 10, -4 },
              { 55367, 10, -4 },
              { 63066, 10, -4 },
              { 79906, 10, -4 },
              { 79828, 10, -4 },
              { 7704, 10, -3 },
              { 65223, 10, -4 },
              { 5839, 10, -3 },
              { 66361, 10, -4 },
              { 33544, 10, -4 },
              { 30655, 10, -4 },
              { 30655, 10, -4 },
              { 33544, 10, -4 },
              { 45941, 10, -4 },
              { 39618, 10, -4 },
              { 41667, 10, -4 },
              { 47303, 10, -4 },
              { 81816, 10, -4 },
              { 85802, 10, -4 },
              { 70693, 10, -4 },
              { 78057, 10, -4 },
              { 2, 10, 0 },
              { 22891, 10, -4 },
              { 88356, 10, -4 },
              { 98341, 10, -4 }
            },
            y {
              { 3051, 10, -3 },
              { -35322, 10, -4 },
              { 30727, 10, -4 },
              { -29872, 10, -4 },
              { 13337, 10, -4 },
              { -18592, 10, -4 },
              { 30727, 10, -4 },
              { -127, 10, -2 },
              { 10727, 10, -4 },
              { -13415, 10, -4 },
              { 10727, 10, -4 },
              { -1531, 10, -3 },
              { 10727, 10, -4 },
              { -10827, 10, -4 },
              { 15727, 10, -4 },
              { -17898, 10, -4 },
              { -6344, 10, -4 },
              { -665, 10, -3 },
              { 3656, 10, -4 },
              { 727, 10, -4 },
              { 19966, 10, -4 },
              { -23075, 10, -4 },
              { 15727, 10, -4 },
              { -23244, 10, -4 },
              { 21271, 10, -4 },
              { -25663, 10, -4 },
              { 25727, 10, -4 },
              { -21938, 10, -4 },
              { 4901, 10, -4 },
              { 16716, 10, -4 },
              { -7271, 10, -4 },
              { -5208, 10, -4 },
              { -21454, 10, -4 },
              { -23517, 10, -4 },
              { -2727, 10, -4 },
              { -10666, 10, -4 },
              { 2273, 10, -4 },
              { 2885, 10, -4 },
              { 20476, 10, -4 },
              { 20476, 10, -4 },
              { 9025, 10, -4 },
              { 2051, 10, -4 },
              { -474, 10, -3 },
              { -11714, 10, -4 },
              { 21308, 10, -4 },
              { 2616, 10, -3 },
              { -29251, 10, -4 },
              { -23615, 10, -4 },
              { 9901, 10, -4 },
              { 16803, 10, -4 },
              { -26106, 10, -4 },
              { -29157, 10, -4 },
              { 31319, 10, -4 },
              { -36927, 10, -4 },
              { 36927, 10, -4 },
              { -29063, 10, -4 }
            }
          }
        }
      }
    },
    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 { 447, 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 12
      },
      {
        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 4
      },
      {
        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 '00000371E07BBC000000000000000000000000000000000000000000
00000000000000000000001E00000800000000C180040008030002000800009008000000000000
000000008800000240000000201000000000009000000000000000000000000000000000000000
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 "2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1
-yl]acetic 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 "2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1
-yl]acetic acid"
      },
      {
        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 "2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1
-yl]acetic acid"
      },
      {
        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 "2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1
-yl]acetic acid"
      },
      {
        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 "2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclo
dodec-1-yl]ethanoic acid"
      },
      {
        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 "2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1
-yl]acetic 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/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-
20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H
,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WDLRUFUQRNWCPK-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 { -106, 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 "404.19071386"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H28N4O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "404.42"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O"
      },
      {
        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 { 162, 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 "404.19071386"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}