PC-Compound ::= {
  id {
    id cid 6431745
  },
  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,
      39,
      40
    },
    element {
      s,
      na,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      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 2,
        value 1
      },
      {
        aid 3,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      13,
      14,
      14,
      15,
      16,
      16,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      21
    },
    aid2 {
      3,
      4,
      5,
      12,
      39,
      40,
      8,
      11,
      13,
      12,
      14,
      10,
      13,
      16,
      18,
      19,
      22,
      15,
      20,
      15,
      23,
      17,
      21,
      24,
      17,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38
    },
    order {
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      conformers {
        {
          x {
            { 77200708389282, 10, -13 },
            { 90034551620483, 10, -13 },
            { 80259895324707, 10, -13 },
            { 67680139541626, 10, -13 },
            { 86721286773682, 10, -13 },
            { 57502474784851, 10, -13 },
            { 64744510650635, 10, -13 },
            { 6469464302063, 10, -12 },
            { 47197132110596, 10, -13 },
            { 41001296043396, 10, -13 },
            { 74221782684326, 10, -13 },
            { 74141530990601, 10, -13 },
            { 56957387924194, 10, -13 },
            { 56845331192017, 10, -13 },
            { 80017671585083, 10, -13 },
            { 42813415527344, 10, -13 },
            { 47107272148132, 10, -13 },
            { 31105678081513, 10, -13 },
            { 44701080322266, 10, -13 },
            { 77375764846802, 10, -13 },
            { 59021902084351, 10, -13 },
            { 38707430362701, 10, -13 },
            { 58367137908936, 10, -13 },
            { 86217594146728, 10, -13 },
            { 36613495349884, 10, -13 },
            { 43217511177063, 10, -13 },
            { 31999156475067, 10, -13 },
            { 24970395565033, 10, -13 },
            { 30212199687958, 10, -13 },
            { 38941030502319, 10, -13 },
            { 46994943618774, 10, -13 },
            { 50461130142212, 10, -13 },
            { 71492214202881, 10, -13 },
            { 7933123588562, 10, -12 },
            { 83259315490723, 10, -13 },
            { 65073261260986, 10, -13 },
            { 60371370315552, 10, -13 },
            { 52970542907715, 10, -13 },
            { 52133116722107, 10, -13 },
            { 62871832847595, 10, -13 }
          },
          y {
            { 49611926078796, 10, -13 },
            { 61243457794189, 10, -13 },
            { 59132499694824, 10, -13 },
            { 5267110824585, 10, -12 },
            { 46552739143372, 10, -13 },
            { 81219778060913, 10, -13 },
            { 26997003555298, 10, -13 },
            { 36996879577637, 10, -13 },
            { 22899761199951, 10, -13 },
            { 15050452947617, 10, -13 },
            { 23996901512146, 10, -13 },
            { 40091347694397, 10, -13 },
            { 20723195075989, 10, -13 },
            { 43192710876465, 10, -13 },
            { 32073228359222, 10, -13 },
            { 31887702941895, 10, -13 },
            { 40918912887573, 10, -13 },
            { 16491547822952, 10, -13 },
            { 576004981994629, 10, -15 },
            { 1450730919838, 10, -12 },
            { 52952966690064, 10, -13 },
            { 20810503959656, 10, -13 },
            { 14685598611832, 10, -13 },
            { 32104144096374, 10, -13 },
            { 31856784820557, 10, -13 },
            { 45746932029724, 10, -13 },
            { 22626829147339, 10, -13 },
            { 17385026216507, 10, -13 },
            { 1035626411438, 10, -12 },
            { 346618413925171, 10, -15 },
            { 0, 10, 0 },
            { 805391550064087, 10, -15 },
            { 12551839351654, 10, -13 },
            { 862375974655151, 10, -15 },
            { 16462777853012, 10, -13 },
            { 51603498458862, 10, -13 },
            { 59004325866699, 10, -13 },
            { 54302434921265, 10, -13 },
            { 84319772720337, 10, -13 },
            { 84319772720337, 10, -13 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              8,
              9,
              9,
              11,
              12,
              14,
              16
            },
            aid2 {
              11,
              13,
              12,
              14,
              13,
              16,
              15,
              15,
              17,
              17
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2007.06.29"
      },
      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 { 396, 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 1
    },
    {
      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 '00000371E0703820400000000000000000000000000180000000000000
000600000000C10000001804000800000D008058003201C0000002800220420070420040200000
0888180000880820228011108020002080000888070080C00E8000000000000000000000000000
000140000A000000'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-isopropyl-3,8-dimethyl-azulene-1-sulfonate;hydrate"
    },
    {
      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;3,8-dimethyl-5-propan-2-yl-1-azulenesulfonate;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;3,8-dimethyl-5-propan-2-yl-azulene-1-sulfonate;hydrate"
    },
    {
      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-isopropyl-3,8-dimethyl-azulene-1-sulfonate;hydrate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C15H18O3S.Na.H2O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4
)7-14(15)19(16,17)18;;/h5-9H,1-4H3,(H,16,17,18);;1H2/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 "MBPDRKMZHLMXCP-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 { 318090174, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C15H19NaO4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 318363729, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].O.[Na+]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].O.[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 { 666, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 318090174, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    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
  }
}