PC-Compounds ::= {
  {
    id {
      id cid 80296
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        18,
        36,
        19,
        37,
        20,
        38,
        21,
        39,
        18,
        19,
        20,
        21,
        12,
        14,
        15,
        13,
        16,
        17,
        12,
        13,
        22,
        23,
        24,
        25,
        26,
        27,
        18,
        28,
        29,
        19,
        30,
        31,
        20,
        32,
        33,
        21,
        34,
        35
      },
      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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 4269, 10, -3 },
              { 94651, 10, -4 },
              { 6001, 10, -3 },
              { 25369, 10, -4 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 68671, 10, -4 },
              { 3403, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 5789, 10, -3 },
              { 53905, 10, -4 },
              { 70791, 10, -4 },
              { 74776, 10, -4 },
              { 62131, 10, -4 },
              { 66116, 10, -4 },
              { 63996, 10, -4 },
              { 56025, 10, -4 },
              { 81316, 10, -4 },
              { 73346, 10, -4 },
              { 45244, 10, -4 },
              { 4923, 10, -3 },
              { 46675, 10, -4 },
              { 38705, 10, -4 },
              { 4269, 10, -3 },
              { 100021, 10, -4 },
              { 54641, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 2845, 10, -3 },
              { 2845, 10, -3 },
              { -3155, 10, -3 },
              { -155, 10, -3 },
              { 1345, 10, -3 },
              { 1345, 10, -3 },
              { -1655, 10, -3 },
              { -1655, 10, -3 },
              { 2345, 10, -3 },
              { -655, 10, -3 },
              { 845, 10, -3 },
              { 1345, 10, -3 },
              { -155, 10, -3 },
              { 2845, 10, -3 },
              { 2845, 10, -3 },
              { -1655, 10, -3 },
              { -155, 10, -3 },
              { 2345, 10, -3 },
              { 2345, 10, -3 },
              { -2155, 10, -3 },
              { -655, 10, -3 },
              { 14276, 10, -4 },
              { 7373, 10, -4 },
              { 7624, 10, -4 },
              { 14527, 10, -4 },
              { -7376, 10, -4 },
              { -473, 10, -4 },
              { 332, 10, -2 },
              { 332, 10, -2 },
              { 332, 10, -2 },
              { 332, 10, -2 },
              { -15473, 10, -4 },
              { -22376, 10, -4 },
              { 3199, 10, -4 },
              { 3199, 10, -4 },
              { 3465, 10, -3 },
              { 2535, 10, -3 },
              { -3465, 10, -3 },
              { -465, 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 { 33, 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 10
      },
      {
        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 12
      },
      {
        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
00000000000000000000001E00000800000800C180040008030002000800009008000000000000
000000008800000200000040200400000000009000000000000000000000000000000000000000
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-[3-[bis(carboxymethyl)amino]propyl-(carboxymethyl)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-[3-[bis(carboxymethyl)amino]propyl-(carboxymethyl)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-[3-[bis(carboxymethyl)amino]propyl-(carboxymethyl)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-[3-[bis(carboxymethyl)amino]propyl-(carboxymethyl)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-[3-[bis(2-hydroxy-2-oxoethyl)amino]propyl-(2-hydroxy-2-o
xoethyl)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-[3-[bis(carboxymethyl)amino]propyl-(carboxymethyl)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/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(
18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DMQQXDPCRUGSQB-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 { -55, 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 "306.10631554"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H18N2O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "306.27"
      },
      {
        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)CN(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)CN(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 { 156, 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 "306.10631554"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}