PC-Compounds ::= {
  {
    id {
      id cid 16196807
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        16,
        16,
        16
      },
      aid2 {
        15,
        16,
        15,
        5,
        7,
        8,
        6,
        9,
        10,
        11,
        15,
        17,
        18,
        12,
        19,
        13,
        20,
        12,
        21,
        14,
        22,
        23,
        14,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 74968, 10, -4 },
              { 40678, 10, -4 },
              { 49338, 10, -4 },
              { 32018, 10, -4 },
              { 23358, 10, -4 },
              { 23358, 10, -4 },
              { 32018, 10, -4 },
              { 40678, 10, -4 },
              { 14418, 10, -4 },
              { 32018, 10, -4 },
              { 14418, 10, -4 },
              { 40678, 10, -4 },
              { 5357, 10, -4 },
              { 5357, 10, -4 },
              { 40678, 10, -4 },
              { 49338, 10, -4 },
              { 25912, 10, -4 },
              { 29897, 10, -4 },
              { 46047, 10, -4 },
              { 1449, 10, -3 },
              { 32018, 10, -4 },
              { 1449, 10, -3 },
              { 46047, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 46238, 10, -4 },
              { 54708, 10, -4 },
              { 52438, 10, -4 }
            },
            y {
              { 28425, 10, -4 },
              { 10369, 10, -4 },
              { 25369, 10, -4 },
              { 35369, 10, -4 },
              { 40369, 10, -4 },
              { 50369, 10, -4 },
              { 25369, 10, -4 },
              { 40369, 10, -4 },
              { 35023, 10, -4 },
              { 55369, 10, -4 },
              { 55716, 10, -4 },
              { 50369, 10, -4 },
              { 40161, 10, -4 },
              { 50578, 10, -4 },
              { 20369, 10, -4 },
              { 5369, 10, -4 },
              { 26446, 10, -4 },
              { 19543, 10, -4 },
              { 37269, 10, -4 },
              { 28823, 10, -4 },
              { 61569, 10, -4 },
              { 61916, 10, -4 },
              { 53469, 10, -4 },
              { 3704, 10, -3 },
              { 53698, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 10739, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                6,
                8,
                9,
                10,
                11,
                13
              },
              aid2 {
                5,
                8,
                6,
                9,
                10,
                11,
                12,
                13,
                12,
                14,
                14
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 23, 10, 1 }
      },
      {
        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 3
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371C07230000400000000000000000000000000000000003C40
00000000000000B1F000001E00000000000C08C19E063EC8F30C1400A80334F74C008280203102
2008D820B864980A20E2C091B1852008608000D8C8071080800E00000000000200000000000000
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 "methyl 2-quinolin-1-ium-1-ylacetate;chloride"
      },
      {
        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 "2-(1-quinolin-1-iumyl)acetic acid methyl ester;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 2-quinolin-1-ium-1-ylacetate;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 2-quinolin-1-ium-1-ylacetate;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl 2-quinolin-1-ium-1-ylethanoate;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-quinolin-1-ium-1-ylacetic acid methyl ester;chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C12H12NO2.ClH/c1-15-12(14)9-13-8-4-6-10-5-2-3-7-1
1(10)13;/h2-8H,9H2,1H3;1H/q+1;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "CTEWGNRHPGXBFR-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "237.0556563"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C12H12ClNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "237.68"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC(=O)C[N+]1=CC=CC2=CC=CC=C21.[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC(=O)C[N+]1=CC=CC2=CC=CC=C21.[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 { 302, 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 "237.0556563"
      }
    },
    count {
      heavy-atom 16,
      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 2,
      tautomers -1
    }
  }
}