PC-Compounds ::= {
  {
    id {
      id cid 16217602
    },
    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
      },
      element {
        s,
        si,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 12,
          value 2
        },
        {
          aid 13,
          value 2
        },
        {
          aid 14,
          value 2
        },
        {
          aid 15,
          value 2
        },
        {
          aid 25,
          value 2
        },
        {
          aid 26,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11
      },
      aid2 {
        3,
        4,
        5,
        11,
        6,
        8,
        9,
        10,
        27,
        7,
        12,
        13,
        11,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27
        },
        conformers {
          {
            x {
              { 3403, 10, -3 },
              { 68671, 10, -4 },
              { 25369, 10, -4 },
              { 2903, 10, -3 },
              { 3903, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 73671, 10, -4 },
              { 63671, 10, -4 },
              { 4269, 10, -3 },
              { 6311, 10, -3 },
              { 5691, 10, -3 },
              { 5445, 10, -3 },
              { 4825, 10, -3 },
              { 80431, 10, -4 },
              { 827, 10, -2 },
              { 74231, 10, -4 },
              { 68301, 10, -4 },
              { 76771, 10, -4 },
              { 7904, 10, -3 },
              { 6904, 10, -3 },
              { 60571, 10, -4 },
              { 58301, 10, -4 },
              { 4579, 10, -3 },
              { 3959, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -15, 10, -1 },
              { -134, 10, -3 },
              { -1866, 10, -3 },
              { 5, 10, -1 },
              { 0, 10, 0 },
              { 15, 10, -1 },
              { 134, 10, -3 },
              { 1866, 10, -3 },
              { -5, 10, -1 },
              { -369, 10, -4 },
              { 10369, 10, -4 },
              { -5369, 10, -4 },
              { 5369, 10, -4 },
              { 9631, 10, -4 },
              { 181, 10, -2 },
              { 20369, 10, -4 },
              { -176, 10, -3 },
              { -403, 10, -3 },
              { 444, 10, -3 },
              { 2176, 10, -3 },
              { 2403, 10, -3 },
              { 1556, 10, -3 },
              { -10369, 10, -4 },
              { 369, 10, -4 },
              { -119, 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 { 197, 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 3
      },
      {
        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 4
      },
      {
        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 '00000371E06030084000000000000000000000000000000000000000
00000000000000000000001814000800000800846000C200000000830000000000704000000000
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 "1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-propane-1-sulfon
ic 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 "1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-1-propanesulfoni
c 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 "1,1,2,2,3,3-hexadeuterio-3-trimethylsilylpropane-1-sulfoni
c 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 "1,1,2,2,3,3-hexadeuterio-3-trimethylsilylpropane-1-sulfoni
c 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 "1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-propane-1-sulfon
ic 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 "1,1,2,2,3,3-hexadeuterio-3-trimethylsilyl-propane-1-sulfon
ic 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/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,
(H,7,8,9)/i4D2,5D2,6D2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "TVZRAEYQIKYCPH-KETLRHEYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "202.09660255"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C6H16O3SSi"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "202.38"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[Si](C)(C)CCCS(=O)(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[2H]C([2H])(C([2H])([2H])[Si](C)(C)C)C([2H])([2H])S(=O)(=O
)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 { 628, 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 "202.09660255"
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 6,
      covalent-unit 1,
      tautomers 1
    }
  }
}