PC-Compounds ::= {
  {
    id {
      id cid 69528418
    },
    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,
        51,
        52,
        53,
        54
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        32,
        32
      },
      aid2 {
        15,
        19,
        18,
        50,
        16,
        24,
        51,
        25,
        52,
        30,
        53,
        25,
        33,
        54,
        11,
        44,
        45,
        11,
        12,
        34,
        35,
        25,
        36,
        20,
        21,
        15,
        16,
        18,
        16,
        17,
        19,
        22,
        26,
        27,
        23,
        37,
        28,
        38,
        29,
        39,
        24,
        40,
        24,
        41,
        31,
        42,
        32,
        43,
        30,
        46,
        30,
        47,
        33,
        48,
        33,
        49
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 9,
        top 10,
        bottom 25,
        below 36,
        parity any,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 35301, 10, -4 },
              { 17817, 10, -4 },
              { 35301, 10, -4 },
              { 0, 10, 0 },
              { 54976, 10, -4 },
              { 37656, 10, -4 },
              { 37656, 10, -4 },
              { 78602, 10, -4 },
              { 54976, 10, -4 },
              { 37656, 10, -4 },
              { 46316, 10, -4 },
              { 37656, 10, -4 },
              { 26641, 10, -4 },
              { 43961, 10, -4 },
              { 26641, 10, -4 },
              { 35301, 10, -4 },
              { 52622, 10, -4 },
              { 17702, 10, -4 },
              { 43961, 10, -4 },
              { 46316, 10, -4 },
              { 28996, 10, -4 },
              { 17702, 10, -4 },
              { 8641, 10, -4 },
              { 8641, 10, -4 },
              { 46316, 10, -4 },
              { 52622, 10, -4 },
              { 61282, 10, -4 },
              { 46316, 10, -4 },
              { 28996, 10, -4 },
              { 37656, 10, -4 },
              { 61282, 10, -4 },
              { 69942, 10, -4 },
              { 69942, 10, -4 },
              { 35535, 10, -4 },
              { 3155, 10, -3 },
              { 46316, 10, -4 },
              { 49331, 10, -4 },
              { 51685, 10, -4 },
              { 23626, 10, -4 },
              { 17773, 10, -4 },
              { 3284, 10, -4 },
              { 47252, 10, -4 },
              { 61282, 10, -4 },
              { 60346, 10, -4 },
              { 54976, 10, -4 },
              { 51685, 10, -4 },
              { 23626, 10, -4 },
              { 61282, 10, -4 },
              { 75312, 10, -4 },
              { 12484, 10, -4 },
              { 24, 10, -4 },
              { 54976, 10, -4 },
              { 32286, 10, -4 },
              { 83972, 10, -4 }
            },
            y {
              { 95965, 10, -4 },
              { 126311, 10, -4 },
              { 125965, 10, -4 },
              { 95724, 10, -4 },
              { 631, 10, -2 },
              { 31, 10, -2 },
              { 631, 10, -2 },
              { 130965, 10, -4 },
              { 431, 10, -2 },
              { 431, 10, -2 },
              { 481, 10, -2 },
              { 331, 10, -2 },
              { 110965, 10, -4 },
              { 110965, 10, -4 },
              { 100965, 10, -4 },
              { 115965, 10, -4 },
              { 115965, 10, -4 },
              { 116312, 10, -4 },
              { 100965, 10, -4 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { 95618, 10, -4 },
              { 111173, 10, -4 },
              { 100757, 10, -4 },
              { 581, 10, -2 },
              { 125965, 10, -4 },
              { 110965, 10, -4 },
              { 181, 10, -2 },
              { 181, 10, -2 },
              { 131, 10, -2 },
              { 130965, 10, -4 },
              { 115965, 10, -4 },
              { 125965, 10, -4 },
              { 48926, 10, -4 },
              { 42023, 10, -4 },
              { 419, 10, -2 },
              { 97865, 10, -4 },
              { 312, 10, -2 },
              { 312, 10, -2 },
              { 89419, 10, -4 },
              { 114294, 10, -4 },
              { 129065, 10, -4 },
              { 104765, 10, -4 },
              { 462, 10, -2 },
              { 369, 10, -2 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 137165, 10, -4 },
              { 112865, 10, -4 },
              { 129473, 10, -4 },
              { 89524, 10, -4 },
              { 693, 10, -2 },
              { 0, 10, 0 },
              { 127865, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                11,
                12,
                12,
                13,
                13,
                13,
                14,
                14,
                15,
                17,
                17,
                18,
                20,
                21,
                22,
                23,
                26,
                27,
                28,
                29,
                31,
                32
              },
              aid2 {
                15,
                19,
                9,
                20,
                21,
                15,
                16,
                18,
                16,
                19,
                22,
                26,
                27,
                23,
                28,
                29,
                24,
                24,
                31,
                32,
                30,
                30,
                33,
                33
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 586, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07A3C000000000000000000000000000000000000003060
C1000000000000815000001E00100800000C2CE19806300E804006008802A0D208000208002420
000888818608C80E273686B51B80716025F01508B98798ECFCCE20000008000800004000001000
100000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-(4-hydroxyphenyl)propanoic
 acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-(4-hydroxyphenyl)propanoic
 acid;5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-(4-hydroxyphenyl)propanoic
 acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-(4-hydroxyphenyl)propanoic
 acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-azanyl-3-(4-hydroxyphenyl)propanoic
 acid;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-(4-hydroxyphenyl)propionic
 acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C15H10O5.C9H11NO3/c16-9-3-1-8(2-4-9)11-7-20-13-6-
10(17)5-12(18)14(13)15(11)19;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-7,16-18H;1-4,8
,11H,5,10H2,(H,12,13)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MEHRFHRYVOJEAS-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "451.12671663"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C24H21NO8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "451.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC=C1CC(C(=O)O)N)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2
=O)O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC=C1CC(C(=O)O)N)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2
=O)O)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 171, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "451.12671663"
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}