PC-Compounds ::= {
  {
    id {
      id cid 71188
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        22,
        21,
        26,
        48,
        26,
        8,
        11,
        12,
        13,
        14,
        16,
        18,
        19,
        24,
        9,
        10,
        27,
        10,
        28,
        29,
        30,
        31,
        15,
        17,
        20,
        32,
        18,
        33,
        34,
        19,
        35,
        36,
        21,
        23,
        17,
        22,
        37,
        38,
        39,
        40,
        41,
        21,
        26,
        23,
        42,
        25,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 54602, 10, -4 },
              { 89904, 10, -4 },
              { 115884, 10, -4 },
              { 107224, 10, -4 },
              { 89904, 10, -4 },
              { 54602, 10, -4 },
              { 3732, 10, -3 },
              { 89904, 10, -4 },
              { 84904, 10, -4 },
              { 94904, 10, -4 },
              { 81243, 10, -4 },
              { 98564, 10, -4 },
              { 45923, 10, -4 },
              { 54641, 10, -4 },
              { 81243, 10, -4 },
              { 63243, 10, -4 },
              { 72304, 10, -4 },
              { 37282, 10, -4 },
              { 46, 10, -1 },
              { 98564, 10, -4 },
              { 89904, 10, -4 },
              { 63243, 10, -4 },
              { 72304, 10, -4 },
              { 2868, 10, -3 },
              { 2, 10, 0 },
              { 107224, 10, -4 },
              { 95892, 10, -4 },
              { 79077, 10, -4 },
              { 83827, 10, -4 },
              { 9598, 10, -3 },
              { 10073, 10, -3 },
              { 103933, 10, -4 },
              { 4989, 10, -3 },
              { 41919, 10, -4 },
              { 56784, 10, -4 },
              { 60742, 10, -4 },
              { 72376, 10, -4 },
              { 35139, 10, -4 },
              { 3118, 10, -3 },
              { 42033, 10, -4 },
              { 50003, 10, -4 },
              { 72376, 10, -4 },
              { 24712, 10, -4 },
              { 32683, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 },
              { 121254, 10, -4 }
            },
            y {
              { 14572, 10, -4 },
              { 2433, 10, -3 },
              { 933, 10, -3 },
              { 2433, 10, -3 },
              { -567, 10, -3 },
              { -5911, 10, -4 },
              { -15978, 10, -4 },
              { -1567, 10, -3 },
              { -2433, 10, -3 },
              { -2433, 10, -3 },
              { -67, 10, -3 },
              { -67, 10, -3 },
              { -945, 10, -4 },
              { -15911, 10, -4 },
              { 933, 10, -3 },
              { -878, 10, -4 },
              { -6016, 10, -4 },
              { -5978, 10, -4 },
              { -20945, 10, -4 },
              { 933, 10, -3 },
              { 1433, 10, -3 },
              { 9538, 10, -4 },
              { 14677, 10, -4 },
              { -21011, 10, -4 },
              { -16045, 10, -4 },
              { 1433, 10, -3 },
              { -14065, 10, -4 },
              { -2221, 10, -3 },
              { -30436, 10, -4 },
              { -30436, 10, -4 },
              { -2221, 10, -3 },
              { -377, 10, -3 },
              { 382, 10, -3 },
              { 3789, 10, -4 },
              { -21729, 10, -4 },
              { -14811, 10, -4 },
              { -12216, 10, -4 },
              { -16, 10, -3 },
              { -7078, 10, -4 },
              { -25709, 10, -4 },
              { -25679, 10, -4 },
              { 20876, 10, -4 },
              { -25776, 10, -4 },
              { -25746, 10, -4 },
              { -10664, 10, -4 },
              { -12966, 10, -4 },
              { -21426, 10, -4 },
              { 1243, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                11,
                11,
                12,
                15,
                15,
                16,
                16,
                20,
                22
              },
              aid2 {
                11,
                12,
                15,
                17,
                20,
                21,
                23,
                17,
                22,
                21,
                23
              }
            }
          }
        }
      }
    },
    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 { 613, 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 7
      },
      {
        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 4
      },
      {
        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 '00000371E07B31000000000000000000000018000000000000003C40
80000000000000810000001F00000800000C2CC1980C32C8830002008802A4D648008200002502
000088010864C808643EC8D4D194618864A000C8D9C798D9A39E08000000040200001000000008
040000000000000000'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 "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-qui
noline-3-carboxylic acid"
      },
      {
        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 "1-cyclopropyl-7-(4-ethyl-1-piperazinyl)-6-fluoro-4-oxo-3-q
uinolinecarboxylic acid"
      },
      {
        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 "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquin
oline-3-carboxylic acid"
      },
      {
        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 "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquin
oline-3-carboxylic acid"
      },
      {
        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 "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxid
anylidene-quinoline-3-carboxylic acid"
      },
      {
        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 "1-cyclopropyl-7-(4-ethylpiperazino)-6-fluoro-4-keto-quinol
ine-3-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-1
5(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SPFYMRJSYKOXGV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -2, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.16451973"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H22FN3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)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 { 641, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.16451973"
      }
    },
    count {
      heavy-atom 26,
      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 1,
      tautomers -1
    }
  }
}