PC-Compounds ::= {
  {
    id {
      id cid 16211989
    },
    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
      },
      element {
        f,
        o,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13
      },
      aid2 {
        30,
        31,
        4,
        5,
        6,
        7,
        8,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        9,
        10,
        11,
        25,
        12,
        26,
        13,
        27,
        13,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 46598, 10, -4 },
              { 5369, 10, -4 },
              { 53429, 10, -4 },
              { 44768, 10, -4 },
              { 62089, 10, -4 },
              { 48429, 10, -4 },
              { 58429, 10, -4 },
              { 44768, 10, -4 },
              { 53429, 10, -4 },
              { 36108, 10, -4 },
              { 53429, 10, -4 },
              { 36108, 10, -4 },
              { 44768, 10, -4 },
              { 42648, 10, -4 },
              { 38662, 10, -4 },
              { 65189, 10, -4 },
              { 67458, 10, -4 },
              { 58989, 10, -4 },
              { 53798, 10, -4 },
              { 45329, 10, -4 },
              { 43059, 10, -4 },
              { 53059, 10, -4 },
              { 61529, 10, -4 },
              { 63798, 10, -4 },
              { 58798, 10, -4 },
              { 30739, 10, -4 },
              { 58798, 10, -4 },
              { 30739, 10, -4 },
              { 44768, 10, -4 },
              { 10739, 10, -4 },
              { 0, 10, 0 }
            },
            y {
              { 0, 10, 0 },
              { 37615, 10, -4 },
              { 662, 10, -2 },
              { 612, 10, -2 },
              { 712, 10, -2 },
              { 7486, 10, -3 },
              { 5754, 10, -3 },
              { 512, 10, -2 },
              { 462, 10, -2 },
              { 462, 10, -2 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 312, 10, -2 },
              { 67026, 10, -4 },
              { 60123, 10, -4 },
              { 65831, 10, -4 },
              { 743, 10, -2 },
              { 76569, 10, -4 },
              { 7796, 10, -3 },
              { 8023, 10, -3 },
              { 7176, 10, -3 },
              { 5444, 10, -3 },
              { 5217, 10, -3 },
              { 6064, 10, -3 },
              { 493, 10, -2 },
              { 493, 10, -2 },
              { 331, 10, -2 },
              { 331, 10, -2 },
              { 25, 10, -1 },
              { 40715, 10, -4 },
              { 40715, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                10,
                11,
                12
              },
              aid2 {
                9,
                10,
                11,
                12,
                13,
                13
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 107, 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 "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 2
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07221000000000000000000000000000000000000003000
00000000000000010000001C00000800000C00C118043200830000008002204200008200002000
000888000804880820228091118420086080000888071080000E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "benzyl(trimethyl)ammonium;fluoride;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "trimethyl-(phenylmethyl)ammonium;fluoride;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "benzyl(trimethyl)azanium;fluoride;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "benzyl(trimethyl)azanium;fluoride;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "trimethyl-(phenylmethyl)azanium;fluoride;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "benzyl(trimethyl)ammonium;fluoride;hydrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C10H16N.FH.H2O/c1-11(2,3)9-10-7-5-4-6-8-10;;/h4-8
H,9H2,1-3H3;1H;1H2/q+1;;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RQVPEOYSZICMEA-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "187.137242360"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H18FNO"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "187.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+](C)(C)CC1=CC=CC=C1.O.[F-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+](C)(C)CC1=CC=CC=C1.O.[F-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 1, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "187.137242360"
      }
    },
    count {
      heavy-atom 13,
      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 3,
      tautomers -1
    }
  }
}