PC-Compounds ::= {
  {
    id {
      id cid 70637886
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        7,
        15,
        15,
        33,
        34,
        35,
        5,
        6,
        9,
        8,
        10,
        7,
        21,
        11,
        11,
        22,
        12,
        23,
        13,
        24,
        25,
        13,
        26,
        27,
        15,
        16,
        17,
        18,
        28,
        19,
        29,
        20,
        30,
        20,
        31,
        32
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 44674, 10, -4 },
              { 65991, 10, -4 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 74931, 10, -4 },
              { 74931, 10, -4 },
              { 48671, 10, -4 },
              { 83991, 10, -4 },
              { 83991, 10, -4 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 57331, 10, -4 },
              { 57331, 10, -4 },
              { 74859, 10, -4 },
              { 74859, 10, -4 },
              { 43301, 10, -4 },
              { 89349, 10, -4 },
              { 89349, 10, -4 },
              { 28059, 10, -4 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 50044, 10, -4 },
              { 39305, 10, -4 },
              { 44674, 10, -4 }
            },
            y {
              { 212, 10, -2 },
              { 362, 10, -2 },
              { 74144, 10, -4 },
              { 262, 10, -2 },
              { 362, 10, -2 },
              { 212, 10, -2 },
              { 262, 10, -2 },
              { 412, 10, -2 },
              { 20853, 10, -4 },
              { 41547, 10, -4 },
              { 362, 10, -2 },
              { 25992, 10, -4 },
              { 36408, 10, -4 },
              { 212, 10, -2 },
              { 262, 10, -2 },
              { 112, 10, -2 },
              { 262, 10, -2 },
              { 62, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 15, 10, -1 },
              { 474, 10, -2 },
              { 14654, 10, -4 },
              { 47746, 10, -4 },
              { 393, 10, -2 },
              { 22871, 10, -4 },
              { 39529, 10, -4 },
              { 81, 10, -2 },
              { 324, 10, -2 },
              { 0, 10, 0 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 77244, 10, -4 },
              { 77244, 10, -4 },
              { 67944, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                4,
                5,
                5,
                6,
                7,
                8,
                9,
                10,
                12,
                14,
                14,
                16,
                17,
                18,
                19
              },
              aid2 {
                5,
                6,
                9,
                8,
                10,
                7,
                11,
                11,
                12,
                13,
                13,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 306, 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 "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C07A30000000000000000000000000000000000000003060
C0000000000000C15400001A00100000000C04809800300EC0000400880220D208000208002420
000888010608C80C263284351A823B20A4C01108A98788C8B08EA0000100001000004000020000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ammonia;2-naphthyl benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ammonia;benzoic acid 2-naphthalenyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "azane;naphthalen-2-yl benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "azane;naphthalen-2-yl benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "azane;naphthalen-2-yl benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ammonia;benzoic acid 2-naphthyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H12O2.H3N/c18-17(14-7-2-1-3-8-14)19-16-11-10-1
3-6-4-5-9-15(13)12-16;/h1-12H;1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XJGJZSJJSZYURB-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 "265.110278721"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H15NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "265.31"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)C(=O)OC2=CC3=CC=CC=C3C=C2.N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)C(=O)OC2=CC3=CC=CC=C3C=C2.N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 273, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "265.110278721"
      }
    },
    count {
      heavy-atom 20,
      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 2,
      tautomers -1
    }
  }
}