PC-Compounds ::= {
  {
    id {
      id cid 487101
    },
    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
      },
      element {
        cl,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        25,
        26,
        28,
        28,
        29
      },
      aid2 {
        17,
        19,
        26,
        30,
        13,
        36,
        22,
        27,
        40,
        27,
        14,
        15,
        16,
        18,
        23,
        25,
        25,
        29,
        29,
        41,
        42,
        14,
        15,
        31,
        32,
        33,
        34,
        35,
        17,
        19,
        18,
        20,
        21,
        21,
        22,
        37,
        24,
        24,
        38,
        27,
        26,
        28,
        30,
        39,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 6406, 10, -3 },
              { 46242, 10, -4 },
              { 98864, 10, -4 },
              { 81544, 10, -4 },
              { 25381, 10, -4 },
              { 81544, 10, -4 },
              { 107524, 10, -4 },
              { 98864, 10, -4 },
              { 46242, 10, -4 },
              { 81544, 10, -4 },
              { 72883, 10, -4 },
              { 64223, 10, -4 },
              { 34022, 10, -4 },
              { 36573, 10, -4 },
              { 43691, 10, -4 },
              { 54883, 10, -4 },
              { 63944, 10, -4 },
              { 72883, 10, -4 },
              { 54883, 10, -4 },
              { 72883, 10, -4 },
              { 63944, 10, -4 },
              { 81544, 10, -4 },
              { 90204, 10, -4 },
              { 90204, 10, -4 },
              { 81544, 10, -4 },
              { 90204, 10, -4 },
              { 98864, 10, -4 },
              { 90204, 10, -4 },
              { 72883, 10, -4 },
              { 81544, 10, -4 },
              { 29089, 10, -4 },
              { 38155, 10, -4 },
              { 30578, 10, -4 },
              { 4211, 10, -3 },
              { 49686, 10, -4 },
              { 2, 10, 0 },
              { 64016, 10, -4 },
              { 95573, 10, -4 },
              { 95573, 10, -4 },
              { 112894, 10, -4 },
              { 58854, 10, -4 },
              { 64223, 10, -4 }
            },
            y {
              { -5346, 10, -4 },
              { 25242, 10, -4 },
              { -5, 10, -1 },
              { -35, 10, -1 },
              { -7393, 10, -4 },
              { 35, 10, -1 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 4758, 10, -4 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { -25, 10, -1 },
              { -236, 10, -3 },
              { 7309, 10, -4 },
              { -4911, 10, -4 },
              { 9792, 10, -4 },
              { 4653, 10, -4 },
              { 1, 10, 0 },
              { 20208, 10, -4 },
              { 2, 10, 0 },
              { 25347, 10, -4 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { 2, 10, 0 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { -2, 10, 0 },
              { -2, 10, 0 },
              { -25, 10, -1 },
              { 1396, 10, -4 },
              { 13304, 10, -4 },
              { 8891, 10, -4 },
              { -10905, 10, -4 },
              { -6492, 10, -4 },
              { -4314, 10, -4 },
              { 31546, 10, -4 },
              { 69, 10, -2 },
              { -231, 10, -2 },
              { 231, 10, -2 },
              { -219, 10, -2 },
              { -312, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                11,
                16,
                16,
                17,
                18,
                19,
                20,
                20,
                22,
                23,
                25,
                26,
                28,
                29
              },
              aid2 {
                18,
                23,
                25,
                29,
                17,
                19,
                18,
                20,
                21,
                21,
                22,
                24,
                24,
                26,
                28,
                30,
                30
              }
            }
          }
        }
      }
    },
    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 { 755, 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 11
      },
      {
        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 '00000371C07BB9800400000000000000000000005800000000003C40
8000000000000081C000001F02100800000C1EE19A2E31F893481200A802A6F66C008280292504
200198212846D88A34FEC9DED1C461886CA002D8D9E798D9A39E08000020040200101000004008
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 "1-(6-amino-3,5-difluoro-2-pyridyl)-8-chloro-6-fluoro-7-(3-
hydroxyazetidin-1-yl)-4-oxo-quinoline-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-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(
3-hydroxy-1-azetidinyl)-4-oxo-3-quinolinecarboxylic 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-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(
3-hydroxyazetidin-1-yl)-4-oxoquinoline-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-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(
3-hydroxyazetidin-1-yl)-4-oxoquinoline-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-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-
fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-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-(6-amino-3,5-difluoro-2-pyridyl)-8-chloro-6-fluoro-7-(3-
hydroxyazetidin-1-yl)-4-keto-quinoline-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/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27
)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2
,(H2,23,24)(H,29,30)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DYDCPNMLZGFQTM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 27, 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 "440.0499171"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H12ClF3N4O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "440.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N
)F)F)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N
)F)F)F)O"
      },
      {
        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 { 12, 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 "440.0499171"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}