PC-Compounds ::= {
  {
    id {
      id cid 54856162
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23
      },
      aid2 {
        9,
        13,
        10,
        24,
        38,
        24,
        8,
        8,
        10,
        11,
        29,
        15,
        10,
        12,
        25,
        14,
        16,
        26,
        27,
        28,
        15,
        17,
        18,
        24,
        19,
        20,
        30,
        22,
        31,
        21,
        32,
        23,
        33,
        21,
        34,
        35,
        23,
        36,
        37
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 12,
        below 25,
        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
        },
        conformers {
          {
            x {
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 94651, 10, -4 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 4269, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 3403, 10, -3 },
              { 6538, 10, -3 },
              { 5445, 10, -3 },
              { 45981, 10, -4 },
              { 4825, 10, -3 },
              { 45981, 10, -4 },
              { 6538, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 827, 10, -2 },
              { 6538, 10, -3 },
              { 5135, 10, -3 },
              { 54641, 10, -4 },
              { 68671, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 1, 10, 0 },
              { -1, 10, 0 },
              { -25, 10, -1 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { 1, 10, 0 },
              { 2, 10, 0 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { -35, 10, -1 },
              { 35, 10, -1 },
              { -35, 10, -1 },
              { -4, 10, 0 },
              { 35, 10, -1 },
              { 4, 10, 0 },
              { -2, 10, 0 },
              { 19, 10, -2 },
              { 15369, 10, -4 },
              { 131, 10, -2 },
              { 4631, 10, -4 },
              { -69, 10, -2 },
              { -219, 10, -2 },
              { 219, 10, -2 },
              { -381, 10, -2 },
              { 381, 10, -2 },
              { -381, 10, -2 },
              { -462, 10, -2 },
              { 381, 10, -2 },
              { 462, 10, -2 },
              { -219, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                11,
                11,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                22
              },
              aid2 {
                12,
                14,
                16,
                15,
                17,
                18,
                19,
                20,
                22,
                21,
                23,
                21,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 478, 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 6
      },
      {
        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 2
      },
      {
        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 5
      },
      {
        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 '00000371C07B38000000000000000000000000000000000000003060
00000000000000014000001E00140800000C1CA1980232CE82D04600890225D25B028208002522
00288801476CCA0E263AC4B59F8779A8E6D451D8F9C798C8208E00000000000210000000000000
042000000000000000'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-[2-(2-nitrophenoxy)propanoylamino]benzoic acid"
      },
      {
        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-[[2-(2-nitrophenoxy)-1-oxopropyl]amino]benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-(2-nitrophenoxy)propanoylamino]benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-(2-nitrophenoxy)propanoylamino]benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-(2-nitrophenoxy)propanoylamino]benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-(2-nitrophenoxy)propanoylamino]benzoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C16H14N2O6/c1-10(24-14-9-5-4-8-13(14)18(22)23)15(
19)17-12-7-3-2-6-11(12)16(20)21/h2-10H,1H3,(H,17,19)(H,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FEUDEJIWGGLEGA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 31, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "330.08518617"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C16H14N2O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "330.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C(=O)NC1=CC=CC=C1C(=O)O)OC2=CC=CC=C2[N+](=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C(=O)NC1=CC=CC=C1C(=O)O)OC2=CC=CC=C2[N+](=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 { 121, 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 "330.08518617"
      }
    },
    count {
      heavy-atom 24,
      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 1,
      tautomers -1
    }
  }
}