PC-Compound ::= {
  id {
    id cid 6047
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      13,
      13
    },
    aid2 {
      11,
      23,
      12,
      24,
      14,
      25,
      12,
      7,
      21,
      22,
      7,
      8,
      15,
      16,
      12,
      17,
      9,
      10,
      11,
      18,
      13,
      19,
      14,
      14,
      20
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 5,
      top 6,
      bottom 12,
      below 17,
      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
      },
      conformers {
        {
          x {
            { 25369, 10, -4 },
            { 6001, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 6001, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 40569, 10, -4 },
            { 36584, 10, -4 },
            { 5135, 10, -3 },
            { 2866, 10, -3 },
            { 5672, 10, -3 },
            { 5672, 10, -3 },
            { 6538, 10, -3 },
            { 6001, 10, -3 },
            { 2, 10, 0 },
            { 6001, 10, -3 },
            { 48059, 10, -4 }
          },
          y {
            { -2155, 10, -3 },
            { 2845, 10, -3 },
            { -3155, 10, -3 },
            { 2845, 10, -3 },
            { 845, 10, -3 },
            { 845, 10, -3 },
            { 1345, 10, -3 },
            { -155, 10, -3 },
            { -655, 10, -3 },
            { -655, 10, -3 },
            { -1655, 10, -3 },
            { 2345, 10, -3 },
            { -1655, 10, -3 },
            { -2155, 10, -3 },
            { 14276, 10, -4 },
            { 7373, 10, -4 },
            { 725, 10, -3 },
            { -345, 10, -3 },
            { -345, 10, -3 },
            { -1965, 10, -3 },
            { 1155, 10, -3 },
            { 225, 10, -3 },
            { -1845, 10, -3 },
            { 3465, 10, -3 },
            { -3465, 10, -3 }
          },
          style {
            annotation {
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              8,
              8,
              9,
              10,
              11,
              13
            },
            aid2 {
              5,
              9,
              10,
              11,
              13,
              14,
              14
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 209, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C0723800000000000000000000000000000000000000300000
000000000000010000001E00100800000C2CC19804300E80400200880220D20800020000202000
0888818688880B263282911380700124D01109980798D8B18E2000010000004000400002000000
8000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4
,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "WTDRDQBEARUVNC-LURJTMIESA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { -27, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 197068808, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C9H11NO4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 19718794, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC(=C(C=C1CC(C(=O)O)N)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 104, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 197068808, 10, -6 }
    }
  },
  count {
    heavy-atom 14,
    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 18
  }
}