PC-Compounds ::= {
  {
    id {
      id cid 70638570
    },
    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
      },
      element {
        cl,
        s,
        mg,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      radical {
        {
          aid 3,
          type triplet
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15
      },
      aid2 {
        25,
        5,
        15,
        10,
        6,
        10,
        7,
        16,
        17,
        8,
        9,
        11,
        18,
        12,
        19,
        13,
        14,
        20,
        14,
        21,
        15,
        22,
        23,
        24
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 0, 10, 0 },
              { 61825, 10, -4 },
              { 49841, 10, -4 },
              { 46304, 10, -4 },
              { 5269, 10, -3 },
              { 4403, 10, -3 },
              { 4403, 10, -3 },
              { 35369, 10, -4 },
              { 5269, 10, -3 },
              { 53735, 10, -4 },
              { 35369, 10, -4 },
              { 5269, 10, -3 },
              { 63517, 10, -4 },
              { 4403, 10, -3 },
              { 68517, 10, -4 },
              { 41909, 10, -4 },
              { 37924, 10, -4 },
              { 3, 10, 0 },
              { 58059, 10, -4 },
              { 3, 10, 0 },
              { 58059, 10, -4 },
              { 66038, 10, -4 },
              { 4403, 10, -3 },
              { 74683, 10, -4 },
              { 1, 10, 0 }
            },
            y {
              { 39444, 10, -4 },
              { 37133, 10, -4 },
              { 78888, 10, -4 },
              { 57836, 10, -4 },
              { 412, 10, -2 },
              { 362, 10, -2 },
              { 262, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 51145, 10, -4 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 53224, 10, -4 },
              { 62, 10, -2 },
              { 44564, 10, -4 },
              { 42026, 10, -4 },
              { 35123, 10, -4 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 58888, 10, -4 },
              { 0, 10, 0 },
              { 43916, 10, -4 },
              { 39444, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                7,
                7,
                8,
                9,
                10,
                11,
                12,
                13
              },
              aid2 {
                5,
                15,
                10,
                8,
                9,
                11,
                12,
                13,
                14,
                14,
                15
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 221, 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 "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 2
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C07220004400200000000000000000000001000000003000
00000000000000010000001E04004000000C00C5D804B000820000008802215210008200002000
000888000804C80820228091118420086086008888871080000E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C10H9NOS.ClH.Mg/c12-10-6-7-13-11(10)8-9-4-2-1-3-5
-9;;/h1-7H,8H2;1H;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BJTUPJVJOOPTIG-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 "251.0022045"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C10H10ClMgNOS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "252.02"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CN2C(=O)C=CS2.[Mg].Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CN2C(=O)C=CS2.[Mg].Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 456, 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 "251.0022045"
      }
    },
    count {
      heavy-atom 15,
      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 3,
      tautomers -1
    }
  }
}