PC-Compounds ::= {
  {
    id {
      id cid 3053
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        23,
        46,
        23,
        24,
        47,
        25,
        48,
        26,
        49,
        27,
        50,
        24,
        25,
        26,
        27,
        14,
        15,
        18,
        16,
        19,
        20,
        17,
        21,
        22,
        16,
        28,
        29,
        17,
        30,
        31,
        32,
        33,
        34,
        35,
        23,
        36,
        37,
        24,
        38,
        39,
        25,
        40,
        41,
        26,
        42,
        43,
        27,
        44,
        45
      },
      order {
        single,
        single,
        double,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 94651, 10, -4 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 6001, 10, -3 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 94651, 10, -4 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 68671, 10, -4 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 68671, 10, -4 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 6655, 10, -3 },
              { 62565, 10, -4 },
              { 56025, 10, -4 },
              { 63996, 10, -4 },
              { 79451, 10, -4 },
              { 83437, 10, -4 },
              { 55335, 10, -4 },
              { 47365, 10, -4 },
              { 73346, 10, -4 },
              { 81316, 10, -4 },
              { 89976, 10, -4 },
              { 82006, 10, -4 },
              { 62565, 10, -4 },
              { 6655, 10, -3 },
              { 27924, 10, -4 },
              { 31909, 10, -4 },
              { 4481, 10, -3 },
              { 48796, 10, -4 },
              { 94651, 10, -4 },
              { 108681, 10, -4 },
              { 6001, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 }
            },
            y {
              { -1405, 10, -3 },
              { 95, 10, -3 },
              { 2095, 10, -3 },
              { 3595, 10, -3 },
              { 595, 10, -3 },
              { -3905, 10, -3 },
              { 595, 10, -3 },
              { 3595, 10, -3 },
              { 595, 10, -3 },
              { -2405, 10, -3 },
              { -905, 10, -3 },
              { 1595, 10, -3 },
              { -1405, 10, -3 },
              { 95, 10, -3 },
              { -1405, 10, -3 },
              { 595, 10, -3 },
              { -905, 10, -3 },
              { -1405, 10, -3 },
              { 2095, 10, -3 },
              { 2095, 10, -3 },
              { -905, 10, -3 },
              { -2405, 10, -3 },
              { -905, 10, -3 },
              { 1595, 10, -3 },
              { 3095, 10, -3 },
              { 95, 10, -3 },
              { -2905, 10, -3 },
              { 6776, 10, -4 },
              { -127, 10, -4 },
              { -188, 10, -2 },
              { -188, 10, -2 },
              { 124, 10, -4 },
              { 7027, 10, -4 },
              { -4301, 10, -4 },
              { -4301, 10, -4 },
              { -188, 10, -2 },
              { -188, 10, -2 },
              { 257, 10, -2 },
              { 257, 10, -2 },
              { 22027, 10, -4 },
              { 15124, 10, -4 },
              { -7973, 10, -4 },
              { -14876, 10, -4 },
              { -29876, 10, -4 },
              { -22973, 10, -4 },
              { -2025, 10, -3 },
              { 1785, 10, -3 },
              { 4215, 10, -3 },
              { 285, 10, -3 },
              { -4215, 10, -3 }
            }
          }
        }
      }
    },
    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 { 481, 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 13
      },
      {
        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 5
      },
      {
        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 16
      },
      {
        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 '00000371E0733C000000000000000000000000000000000000000000
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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]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-[bis[2-[bis(2-hydroxy-2-oxoethyl)amino]ethyl]amino]ethan
oic 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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]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/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12
(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25
)(H,26,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QPCDCPDFJACHGM-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 { -85, 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 "393.13834394"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H23N3O10"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "393.35"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(CN(CC(=O)O)CC(=O)O)N(CCN(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 "C(CN(CC(=O)O)CC(=O)O)N(CCN(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 { 196, 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 "393.13834394"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}