PC-Compounds ::= {
  {
    id {
      id cid 70462777
    },
    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
      },
      element {
        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,
        c,
        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,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        26,
        26
      },
      aid2 {
        47,
        17,
        20,
        25,
        46,
        25,
        10,
        11,
        13,
        9,
        12,
        34,
        16,
        21,
        22,
        10,
        14,
        27,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        15,
        17,
        35,
        36,
        37,
        16,
        38,
        18,
        19,
        19,
        20,
        39,
        23,
        23,
        40,
        24,
        41,
        42,
        25,
        26,
        43,
        44,
        45
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 7,
        top 10,
        bottom 14,
        below 27,
        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,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 44016, 10, -4 },
              { 31381, 10, -4 },
              { 66682, 10, -4 },
              { 92663, 10, -4 },
              { 84003, 10, -4 },
              { 31381, 10, -4 },
              { 14099, 10, -4 },
              { 66682, 10, -4 },
              { 14061, 10, -4 },
              { 22702, 10, -4 },
              { 3142, 10, -3 },
              { 22779, 10, -4 },
              { 40022, 10, -4 },
              { 5381, 10, -4 },
              { 49083, 10, -4 },
              { 58022, 10, -4 },
              { 40022, 10, -4 },
              { 58022, 10, -4 },
              { 49083, 10, -4 },
              { 66682, 10, -4 },
              { 75343, 10, -4 },
              { 66682, 10, -4 },
              { 75343, 10, -4 },
              { 75343, 10, -4 },
              { 84003, 10, -4 },
              { 75343, 10, -4 },
              { 8703, 10, -4 },
              { 26669, 10, -4 },
              { 18698, 10, -4 },
              { 33563, 10, -4 },
              { 37521, 10, -4 },
              { 18812, 10, -4 },
              { 26782, 10, -4 },
              { 8742, 10, -4 },
              { 8461, 10, -4 },
              { 0, 10, 0 },
              { 2302, 10, -4 },
              { 49154, 10, -4 },
              { 49154, 10, -4 },
              { 80712, 10, -4 },
              { 60577, 10, -4 },
              { 64562, 10, -4 },
              { 80712, 10, -4 },
              { 69973, 10, -4 },
              { 80712, 10, -4 },
              { 98032, 10, -4 },
              { 54016, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 73534, 10, -4 },
              { 83293, 10, -4 },
              { 68293, 10, -4 },
              { 83293, 10, -4 },
              { 53051, 10, -4 },
              { 42985, 10, -4 },
              { 53293, 10, -4 },
              { 52984, 10, -4 },
              { 58018, 10, -4 },
              { 43051, 10, -4 },
              { 38018, 10, -4 },
              { 58085, 10, -4 },
              { 57951, 10, -4 },
              { 52946, 10, -4 },
              { 58293, 10, -4 },
              { 68501, 10, -4 },
              { 68293, 10, -4 },
              { 73639, 10, -4 },
              { 73293, 10, -4 },
              { 58293, 10, -4 },
              { 43293, 10, -4 },
              { 68293, 10, -4 },
              { 38293, 10, -4 },
              { 73293, 10, -4 },
              { 28293, 10, -4 },
              { 49864, 10, -4 },
              { 62783, 10, -4 },
              { 62752, 10, -4 },
              { 37233, 10, -4 },
              { 44152, 10, -4 },
              { 33253, 10, -4 },
              { 33284, 10, -4 },
              { 39864, 10, -4 },
              { 63332, 10, -4 },
              { 6103, 10, -3 },
              { 5257, 10, -3 },
              { 46746, 10, -4 },
              { 79839, 10, -4 },
              { 55193, 10, -4 },
              { 44369, 10, -4 },
              { 37467, 10, -4 },
              { 41393, 10, -4 },
              { 25193, 10, -4 },
              { 25193, 10, -4 },
              { 71393, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                13,
                13,
                15,
                16,
                17,
                18,
                18,
                20,
                21
              },
              aid2 {
                16,
                21,
                14,
                15,
                17,
                16,
                18,
                19,
                19,
                20,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 594, 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 7
      },
      {
        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 3
      },
      {
        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 '00000371E07B31000400000000000000000000000000000000003C40
80000000000000810000001F00100800000C2CC1980C32C883C002008802A4D648008200002502
000888810864C808643EC8D5D194618864B000C8D9C798D9A39E08000000040200001000000008
040000000000000000'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-allyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-quinolin
e-3-carboxylic acid;hydrochloride"
      },
      {
        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 "6-fluoro-7-(3-methyl-1-piperazinyl)-4-oxo-1-prop-2-enyl-3-
quinolinecarboxylic acid;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-prop-2-enylqui
noline-3-carboxylic acid;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-prop-2-enylqui
noline-3-carboxylic acid;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-fluoranyl-7-(3-methylpiperazin-1-yl)-4-oxidanylidene-1-p
rop-2-enyl-quinoline-3-carboxylic acid;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-allyl-6-fluoro-4-keto-7-(3-methylpiperazino)quinoline-3-
carboxylic acid;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H20FN3O3.ClH/c1-3-5-21-10-13(18(24)25)17(23)12
-7-14(19)16(8-15(12)21)22-6-4-20-11(2)9-22;/h3,7-8,10-11,20H,1,4-6,9H2,2H3,(H,
24,25);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "OWOPZKNMKIIFLO-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 "381.1255474"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H21ClFN3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "381.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC=C)F.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC=C)F.Cl"
      },
      {
        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 { 729, 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 "381.1255474"
      }
    },
    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
    }
  }
}