PC-Compounds ::= {
  {
    id {
      id cid 60062
    },
    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
      },
      element {
        cl,
        cl,
        f,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        25
      },
      aid2 {
        20,
        44,
        23,
        24,
        26,
        43,
        26,
        10,
        13,
        19,
        15,
        17,
        18,
        14,
        41,
        42,
        11,
        12,
        27,
        12,
        28,
        29,
        30,
        31,
        20,
        21,
        15,
        16,
        32,
        33,
        34,
        17,
        35,
        36,
        37,
        38,
        20,
        23,
        22,
        39,
        24,
        25,
        24,
        26,
        25,
        40
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 9,
        top 15,
        bottom 16,
        below 32,
        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,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 47205, 10, -4 },
              { 4302, 10, -3 },
              { 29388, 10, -4 },
              { 64689, 10, -4 },
              { 9067, 10, -3 },
              { 8201, 10, -3 },
              { 64689, 10, -4 },
              { 29388, 10, -4 },
              { 3625, 10, -4 },
              { 64689, 10, -4 },
              { 59689, 10, -4 },
              { 69689, 10, -4 },
              { 56029, 10, -4 },
              { 13574, 10, -4 },
              { 20237, 10, -4 },
              { 18607, 10, -4 },
              { 28381, 10, -4 },
              { 38029, 10, -4 },
              { 73349, 10, -4 },
              { 47089, 10, -4 },
              { 56029, 10, -4 },
              { 73349, 10, -4 },
              { 38029, 10, -4 },
              { 64689, 10, -4 },
              { 47089, 10, -4 },
              { 8201, 10, -3 },
              { 70678, 10, -4 },
              { 53863, 10, -4 },
              { 58612, 10, -4 },
              { 70766, 10, -4 },
              { 75515, 10, -4 },
              { 10217, 10, -4 },
              { 23316, 10, -4 },
              { 15207, 10, -4 },
              { 12953, 10, -4 },
              { 20546, 10, -4 },
              { 29053, 10, -4 },
              { 34581, 10, -4 },
              { 78719, 10, -4 },
              { 47161, 10, -4 },
              { 0, 10, 0 },
              { 1081, 10, -4 },
              { 96039, 10, -4 },
              { 5302, 10, -3 }
            },
            y {
              { 1442, 10, -3 },
              { 74915, 10, -4 },
              { 45008, 10, -4 },
              { 54766, 10, -4 },
              { 39766, 10, -4 },
              { 54766, 10, -4 },
              { 24766, 10, -4 },
              { 24525, 10, -4 },
              { 22106, 10, -4 },
              { 14766, 10, -4 },
              { 6106, 10, -4 },
              { 6106, 10, -4 },
              { 29766, 10, -4 },
              { 211, 10, -2 },
              { 28557, 10, -4 },
              { 12459, 10, -4 },
              { 14575, 10, -4 },
              { 29558, 10, -4 },
              { 29766, 10, -4 },
              { 2442, 10, -3 },
              { 39766, 10, -4 },
              { 39766, 10, -4 },
              { 39974, 10, -4 },
              { 44766, 10, -4 },
              { 45113, 10, -4 },
              { 44766, 10, -4 },
              { 16371, 10, -4 },
              { 8226, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 8226, 10, -4 },
              { 15887, 10, -4 },
              { 33938, 10, -4 },
              { 32182, 10, -4 },
              { 9915, 10, -4 },
              { 6569, 10, -4 },
              { 8412, 10, -4 },
              { 14599, 10, -4 },
              { 26666, 10, -4 },
              { 51312, 10, -4 },
              { 17076, 10, -4 },
              { 27761, 10, -4 },
              { 42866, 10, -4 },
              { 74915, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                13,
                13,
                14,
                18,
                18,
                19,
                21,
                21,
                22,
                23
              },
              aid2 {
                13,
                19,
                20,
                21,
                9,
                20,
                23,
                22,
                24,
                25,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 626, 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 3
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07B31000600000000000000000018000001600000003040
00000000000000810000001F02100800000C2EC1982C30C8834002008802A4D648008200002504
000088810846C808643EC9D6D1D4618864B000C8D9C798D9A39E08000020040200101000004008
040020000000000000'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 "7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro
-4-oxo-quinoline-3-carboxylic acid;hydrochloride"
      },
      {
        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 "7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro
-4-oxo-3-quinolinecarboxylic acid;hydrochloride"
      },
      {
        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 "7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro
-4-oxoquinoline-3-carboxylic acid;hydrochloride"
      },
      {
        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 "7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro
-4-oxoquinoline-3-carboxylic acid;hydrochloride"
      },
      {
        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 "7-(3-azanylpyrrolidin-1-yl)-8-chloranyl-1-cyclopropyl-6-fl
uoranyl-4-oxidanylidene-quinoline-3-carboxylic acid;hydrochloride"
      },
      {
        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 "7-(3-aminopyrrolidino)-8-chloro-1-cyclopropyl-6-fluoro-4-k
eto-quinoline-3-carboxylic acid;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H17ClFN3O3.ClH/c18-13-14-10(5-12(19)15(13)21-4
-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9;/h5,7-9H,1-4,6,20H2,(H,24,25);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BMACYHMTJHBPOX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "401.0709250"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H18Cl2FN3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "402.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O.Cl"
      },
      {
        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 { 869, 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 "401.0709250"
      }
    },
    count {
      heavy-atom 26,
      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 2,
      tautomers -1
    }
  }
}