PC-Compounds ::= {
  {
    id {
      id cid 57459986
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      radical {
        {
          aid 1,
          type doublet
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
        6,
        8,
        9,
        10,
        24,
        10,
        7,
        22,
        23,
        6,
        7,
        11,
        12,
        13,
        14,
        10,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 5,
        bottom 10,
        below 15,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 3, 10, 0 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 4732, 10, -3 },
              { 40781, 10, -4 },
              { 44766, 10, -4 },
              { 2788, 10, -3 },
              { 23894, 10, -4 },
              { 3866, 10, -3 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 462, 10, -2 },
              { 4, 10, 0 },
              { 24631, 10, -4 },
              { 3, 10, 0 },
              { 6135, 10, -3 }
            },
            y {
              { -2, 10, 0 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -2, 10, 0 },
              { -2, 10, 0 },
              { 1, 10, 0 },
              { -10826, 10, -4 },
              { -3923, 10, -4 },
              { -4174, 10, -4 },
              { -11077, 10, -4 },
              { 112, 10, -2 },
              { -138, 10, -2 },
              { -2, 10, 0 },
              { -262, 10, -2 },
              { -262, 10, -2 },
              { -2, 10, 0 },
              { -138, 10, -2 },
              { 69, 10, -2 },
              { 162, 10, -2 },
              { 81, 10, -2 }
            },
            style {
              annotation {
                wedge-down
              },
              aid1 {
                7
              },
              aid2 {
                4
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 116, 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 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 2
      },
      {
        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 '00000371C06230004000000000000000000000000000000000000000
00000000000000000000001E04100800000828C5C0048208004002080800009008000000000000
100000818000000200102000000040000410000000000000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C6H14NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3
,(H,8,9)/t5-/m0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "RTMSGWPTDBXTFW-YFKPBYRVSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { -3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "164.07452486"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C6H14NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "164.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C[S](C)CCC(C(=O)O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C[S](C)CC[C@@H](C(=O)O)N"
      },
      {
        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 { 643, 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 "164.07452486"
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}