PC-Compounds ::= {
  {
    id {
      id cid 23673833
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        s,
        na,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value 1
        },
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
        4,
        5,
        6,
        7,
        4,
        7,
        16,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      order {
        single,
        double,
        double,
        single,
        ionic,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 3232, 10, -3 },
              { 4232, 10, -3 },
              { 45981, 10, -4 },
              { 50981, 10, -4 },
              { 40981, 10, -4 },
              { 45611, 10, -4 },
              { 54081, 10, -4 },
              { 5635, 10, -3 },
              { 4635, 10, -3 },
              { 37881, 10, -4 },
              { 35611, 10, -4 },
              { 6001, 10, -3 }
            },
            y {
              { -25, 10, -2 },
              { -25, 10, -2 },
              { 75, 10, -2 },
              { -75, 10, -2 },
              { 616, 10, -3 },
              { -1116, 10, -3 },
              { 25, 10, -2 },
              { -616, 10, -3 },
              { 1116, 10, -3 },
              { -926, 10, -3 },
              { -1153, 10, -3 },
              { -306, 10, -3 },
              { 1426, 10, -3 },
              { 1653, 10, -3 },
              { 806, 10, -3 },
              { 44, 10, -2 }
            }
          }
        }
      }
    },
    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 { 165, 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 4
      },
      {
        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 1
      },
      {
        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 1
      },
      {
        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 '00000371804038204000000000000000000000000000000000000000
00000000000000000000001A0400080000080480C0000200000002020000000000704000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
000000000000000000'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 "sodium;2-hydroxypropane-2-sulfonate"
      },
      {
        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 "sodium;2-hydroxy-2-propanesulfonate"
      },
      {
        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 "sodium;2-hydroxypropane-2-sulfonate"
      },
      {
        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 "sodium;2-hydroxypropane-2-sulfonate"
      },
      {
        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 "sodium;2-oxidanylpropane-2-sulfonate"
      },
      {
        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 "sodium;2-hydroxypropane-2-sulfonate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C3H8O4S.Na/c1-3(2,4)8(5,6)7;/h4H,1-2H3,(H,5,6,7);
/q;+1/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YNJORDSKPXMABC-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "161.99627416"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C3H7NaO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "162.14"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)(O)S(=O)(=O)[O-].[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)(O)S(=O)(=O)[O-].[Na+]"
      },
      {
        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 { 858, 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 "161.99627416"
      }
    },
    count {
      heavy-atom 9,
      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
    }
  }
}