PC-Compounds ::= {
  {
    id {
      id cid 16062593
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        15,
        24,
        15,
        16,
        25,
        17,
        26,
        16,
        17,
        9,
        22,
        23,
        9,
        10,
        12,
        15,
        18,
        11,
        19,
        13,
        16,
        14,
        20,
        14,
        17,
        21
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 7,
        top 8,
        bottom 15,
        below 18,
        parity clockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 7404, 10, -3 },
              { 6538, 10, -3 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 827, 10, -2 },
              { 77331, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { -25, 10, -1 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { 5, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { 1, 10, 0 },
              { -131, 10, -2 },
              { 81, 10, -2 },
              { -162, 10, -2 },
              { -81, 10, -2 },
              { -81, 10, -2 },
              { 12, 10, -2 },
              { -312, 10, -2 },
              { 312, 10, -2 },
              { 81, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wedge-down,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                10,
                11,
                12,
                13
              },
              aid2 {
                10,
                12,
                7,
                11,
                13,
                14,
                14
              }
            }
          }
        }
      }
    },
    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 { 342, 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 7
      },
      {
        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 4
      },
      {
        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 '00000371C07238000000000000000000000000000000000000003000
00000000000000010000001E00100800000C28C19804300880400200880220D208008200002400
00088881800CC80A263280951180710064C001089987DBD9F19EC0000200001000008000040000
200000000000000000'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 "4-[(S)-amino(carboxy)methyl]phthalic 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 "4-[(S)-amino(carboxy)methyl]phthalic 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 "4-[(<I>S</I>)-amino(carboxy)methyl]phthalic 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 "4-[(S)-amino(carboxy)methyl]phthalic 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 "4-[(1S)-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]phthalic
 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 "4-[(S)-amino(carboxy)methyl]phthalic 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/C10H9NO6/c11-7(10(16)17)4-1-2-5(8(12)13)6(3-4)9(1
4)15/h1-3,7H,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IJVMOGKBEVRBPP-ZETCQYMHSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -27, 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 "239.04298701"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H9NO6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "239.18"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=C(C=C1C(C(=O)O)N)C(=O)O)C(=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 "C1=CC(=C(C=C1[C@@H](C(=O)O)N)C(=O)O)C(=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 { 138, 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 "239.04298701"
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}