PC-Compounds ::= {
  {
    id {
      id cid 6207
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        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,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22
      },
      aid2 {
        15,
        21,
        16,
        22,
        23,
        47,
        24,
        48,
        25,
        49,
        26,
        50,
        23,
        24,
        25,
        26,
        13,
        17,
        18,
        14,
        19,
        20,
        15,
        27,
        28,
        16,
        29,
        30,
        31,
        32,
        33,
        34,
        23,
        35,
        36,
        24,
        37,
        38,
        25,
        39,
        40,
        26,
        41,
        42,
        22,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        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
      }
    },
    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 {
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 106603, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 97942, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 63301, 10, -4 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 82742, 10, -4 },
              { 86728, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 69841, 10, -4 },
              { 65856, 10, -4 },
              { 33335, 10, -4 },
              { 41306, 10, -4 },
              { 60747, 10, -4 },
              { 56762, 10, -4 },
              { 93267, 10, -4 },
              { 85297, 10, -4 },
              { 75947, 10, -4 },
              { 67976, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 111972, 10, -4 },
              { 49272, 10, -4 }
            },
            y {
              { 6, 10, -2 },
              { 206, 10, -2 },
              { -294, 10, -2 },
              { -444, 10, -2 },
              { 506, 10, -2 },
              { 506, 10, -2 },
              { -144, 10, -2 },
              { -444, 10, -2 },
              { 356, 10, -2 },
              { 356, 10, -2 },
              { -244, 10, -2 },
              { 456, 10, -2 },
              { -144, 10, -2 },
              { 356, 10, -2 },
              { -94, 10, -2 },
              { 306, 10, -2 },
              { -294, 10, -2 },
              { -294, 10, -2 },
              { 506, 10, -2 },
              { 506, 10, -2 },
              { 56, 10, -2 },
              { 156, 10, -2 },
              { -244, 10, -2 },
              { -394, 10, -2 },
              { 456, 10, -2 },
              { 456, 10, -2 },
              { -8574, 10, -4 },
              { -15477, 10, -4 },
              { 29774, 10, -4 },
              { 36677, 10, -4 },
              { -15226, 10, -4 },
              { -8323, 10, -4 },
              { 36426, 10, -4 },
              { 29523, 10, -4 },
              { -3415, 10, -3 },
              { -3415, 10, -3 },
              { -30477, 10, -4 },
              { -23574, 10, -4 },
              { 5535, 10, -3 },
              { 5535, 10, -3 },
              { 5535, 10, -3 },
              { 5535, 10, -3 },
              { -226, 10, -4 },
              { 6677, 10, -4 },
              { 21426, 10, -4 },
              { 14523, 10, -4 },
              { -356, 10, -2 },
              { -506, 10, -2 },
              { 475, 10, -2 },
              { 475, 10, -2 }
            }
          }
        }
      }
    },
    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 { 397, 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 17
      },
      {
        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
00000000000000000000001E00000800000000E180060008030006000800009008000000000000
000000008800000300000000200300000000009200000000000000000000000000000000000000
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-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(c
arboxymethyl)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-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(c
arboxymethyl)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-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(c
arboxymethyl)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-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(c
arboxymethyl)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-[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethoxy]ethoxy]e
thyl-(2-hydroxy-2-oxoethyl)amino]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-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(c
arboxymethyl)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/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-
26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DEFVIWRASFVYLL-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 { -62, 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 "380.14309497"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H24N2O10"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "380.35"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(COCCOCCN(CC(=O)O)CC(=O)O)N(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(COCCOCCN(CC(=O)O)CC(=O)O)N(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 { 174, 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 "380.14309497"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}