PC-Compound ::= {
  id {
    id cid 3033368
  },
  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,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38
    },
    element {
      s,
      s,
      na,
      o,
      o,
      n,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 3,
        value 1
      },
      {
        aid 5,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      19,
      19,
      19
    },
    aid2 {
      9,
      16,
      18,
      12,
      13,
      12,
      18,
      30,
      13,
      18,
      9,
      10,
      12,
      13,
      11,
      20,
      15,
      21,
      22,
      14,
      23,
      24,
      17,
      25,
      26,
      27,
      28,
      29,
      19,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 9,
      top 10,
      bottom 12,
      below 13,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 8,
      bottom 11,
      below 20,
      parity any,
      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,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38
      },
      conformers {
        {
          x {
            { 462, 10, -2 },
            { 462, 10, -2 },
            { 72181, 10, -4 },
            { 2888, 10, -3 },
            { 63521, 10, -4 },
            { 3754, 10, -3 },
            { 5486, 10, -3 },
            { 462, 10, -2 },
            { 512, 10, -2 },
            { 412, 10, -2 },
            { 612, 10, -2 },
            { 3754, 10, -3 },
            { 5486, 10, -3 },
            { 662, 10, -2 },
            { 312, 10, -2 },
            { 512, 10, -2 },
            { 762, 10, -2 },
            { 462, 10, -2 },
            { 462, 10, -2 },
            { 543, 10, -2 },
            { 47026, 10, -4 },
            { 40123, 10, -4 },
            { 60123, 10, -4 },
            { 67026, 10, -4 },
            { 67277, 10, -4 },
            { 60374, 10, -4 },
            { 312, 10, -2 },
            { 25, 10, -1 },
            { 312, 10, -2 },
            { 3217, 10, -3 },
            { 5595, 10, -3 },
            { 5595, 10, -3 },
            { 762, 10, -2 },
            { 824, 10, -2 },
            { 762, 10, -2 },
            { 51569, 10, -4 },
            { 431, 10, -2 },
            { 40831, 10, -4 }
          },
          y {
            { 47321, 10, -4 },
            { 0, 10, 0 },
            { 25, 10, -1 },
            { 3, 10, 0 },
            { 3, 10, 0 },
            { 15, 10, -1 },
            { 15, 10, -1 },
            { 3, 10, 0 },
            { 3866, 10, -3 },
            { 3866, 10, -3 },
            { 3866, 10, -3 },
            { 25, 10, -1 },
            { 25, 10, -1 },
            { 47321, 10, -4 },
            { 3866, 10, -3 },
            { 55981, 10, -4 },
            { 47321, 10, -4 },
            { 1, 10, 0 },
            { 64641, 10, -4 },
            { 4403, 10, -3 },
            { 40781, 10, -4 },
            { 44766, 10, -4 },
            { 32554, 10, -4 },
            { 3654, 10, -3 },
            { 53426, 10, -4 },
            { 49441, 10, -4 },
            { 4486, 10, -3 },
            { 3866, 10, -3 },
            { 3246, 10, -3 },
            { 119, 10, -2 },
            { 51996, 10, -4 },
            { 59966, 10, -4 },
            { 41121, 10, -4 },
            { 47321, 10, -4 },
            { 53521, 10, -4 },
            { 67741, 10, -4 },
            { 7001, 10, -3 },
            { 61541, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy
            },
            aid1 {
              8,
              9
            },
            aid2 {
              10,
              11
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2008.01.11"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 371, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E0733020600000000000000000000000000000000000200000
000000000000000000001E04100000000E0085C000830002C000082C0001301400000000000019
00000120000080001620800004000006210220000198C8000F0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;5-ethyl-5-(1-ethylsulfanylbutyl)-6-oxo-2-thioxo-pyrim
idin-4-olate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;5-ethyl-5-[1-(ethylthio)butyl]-6-oxo-2-sulfanylidene-
4-pyrimidinolate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;5-ethyl-5-(1-ethylsulfanylbutyl)-6-oxo-2-sulfanyliden
epyrimidin-4-olate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;5-ethyl-5-(1-ethylsulfanylbutyl)-6-oxidanylidene-2-su
lfanylidene-pyrimidin-4-olate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;5-ethyl-5-[1-(ethylthio)butyl]-6-keto-2-thioxo-pyrimi
din-4-olate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C12H20N2O2S2.Na/c1-4-7-8(18-6-3)12(5-2)9(15)13-11(1
7)14-10(12)16;/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17);/q;+1/p-1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "UWUHHVNKDYXIBH-UHFFFAOYSA-M"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 310078564, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C12H19N2NaO2S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 310411229, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCCC(C1(C(=O)NC(=S)N=C1[O-])CC)SCC.[Na+]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCCC(C1(C(=O)NC(=S)N=C1[O-])CC)SCC.[Na+]"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 122, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 310078564, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 2,
    tautomers 3
  }
}