PC-Compounds ::= {
  {
    id {
      id cid 69331554
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        n,
        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 1,
          value -1
        },
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        19,
        19,
        19
      },
      aid2 {
        8,
        19,
        18,
        33,
        18,
        6,
        9,
        10,
        7,
        20,
        21,
        8,
        11,
        13,
        12,
        22,
        14,
        23,
        16,
        24,
        15,
        18,
        17,
        25,
        15,
        26,
        27,
        17,
        28,
        29,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 77331, 10, -4 },
              { 25981, 10, -4 },
              { 866, 10, -3 },
              { 0, 10, 0 },
              { 25981, 10, -4 },
              { 25981, 10, -4 },
              { 34641, 10, -4 },
              { 34641, 10, -4 },
              { 1732, 10, -3 },
              { 34641, 10, -4 },
              { 43301, 10, -4 },
              { 1732, 10, -3 },
              { 43301, 10, -4 },
              { 34641, 10, -4 },
              { 25981, 10, -4 },
              { 51962, 10, -4 },
              { 51962, 10, -4 },
              { 866, 10, -3 },
              { 25981, 10, -4 },
              { 19875, 10, -4 },
              { 2386, 10, -3 },
              { 11951, 10, -4 },
              { 4001, 10, -3 },
              { 43301, 10, -4 },
              { 43301, 10, -4 },
              { 4001, 10, -3 },
              { 25981, 10, -4 },
              { 57331, 10, -4 },
              { 57331, 10, -4 },
              { 19781, 10, -4 },
              { 25981, 10, -4 },
              { 32181, 10, -4 },
              { 3291, 10, -4 }
            },
            y {
              { 3715, 10, -3 },
              { 162, 10, -2 },
              { 762, 10, -2 },
              { 612, 10, -2 },
              { 462, 10, -2 },
              { 362, 10, -2 },
              { 312, 10, -2 },
              { 212, 10, -2 },
              { 512, 10, -2 },
              { 512, 10, -2 },
              { 362, 10, -2 },
              { 612, 10, -2 },
              { 162, 10, -2 },
              { 612, 10, -2 },
              { 662, 10, -2 },
              { 312, 10, -2 },
              { 212, 10, -2 },
              { 662, 10, -2 },
              { 62, 10, -2 },
              { 37277, 10, -4 },
              { 30374, 10, -4 },
              { 481, 10, -2 },
              { 481, 10, -2 },
              { 424, 10, -2 },
              { 1, 10, 0 },
              { 643, 10, -2 },
              { 724, 10, -2 },
              { 343, 10, -2 },
              { 181, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 793, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                7,
                7,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                16
              },
              aid2 {
                9,
                10,
                8,
                11,
                13,
                12,
                14,
                16,
                15,
                17,
                15,
                17
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 282, 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 4
      },
      {
        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 1
      },
      {
        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 '00000371C07231000000000000000000000000000000000000003C40
0000000000000001C000001E00000800000C04C19A063E8E930C1600A80230F74C008288203522
2008D8213E6CD80C26FAC4B59B8471A866C011C8F9C798D1220E00000000000800000000000000
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 "1-[(2-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic
 acid;fluoride"
      },
      {
        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 "1-[(2-methoxyphenyl)methyl]-3-pyridin-1-iumcarboxylic
 acid;fluoride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[(2-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic
 acid;fluoride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[(2-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic
 acid;fluoride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[(2-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic
 acid;fluoride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-o-anisylpyridin-1-ium-3-carboxylic acid;fluoride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H13NO3.FH/c1-18-13-7-3-2-5-11(13)9-15-8-4-6-12
(10-15)14(16)17;/h2-8,10H,9H2,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "YCFHDGZGDRDFMS-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 "263.09577147"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H14FNO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "263.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=CC=CC=C1C[N+]2=CC=CC(=C2)C(=O)O.[F-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=CC=CC=C1C[N+]2=CC=CC(=C2)C(=O)O.[F-]"
      },
      {
        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 { 504, 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 "263.09577147"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}