PC-Compound ::= {
  id {
    id cid 6740172
  },
  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
    },
    element {
      s,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 6,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      11,
      12,
      13,
      15,
      15,
      15,
      16,
      16,
      16
    },
    aid2 {
      14,
      30,
      9,
      15,
      12,
      5,
      11,
      21,
      14,
      22,
      14,
      16,
      23,
      8,
      10,
      11,
      9,
      17,
      12,
      13,
      18,
      19,
      13,
      20,
      24,
      25,
      26,
      27,
      28,
      29
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 7,
      ltop 8,
      lbottom 10,
      right 11,
      rtop 4,
      rbottom 19,
      parity any,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { 71962, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 2, 10, 0 },
            { 71962, 10, -4 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 40611, 10, -4 },
            { 6001, 10, -3 },
            { 6001, 10, -3 },
            { 49272, 10, -4 },
            { 57932, 10, -4 },
            { 231, 10, -2 },
            { 14631, 10, -4 },
            { 169, 10, -2 },
            { 75062, 10, -4 },
            { 77331, 10, -4 },
            { 68862, 10, -4 },
            { 77331, 10, -4 }
          },
          y {
            { 175, 10, -2 },
            { -275, 10, -2 },
            { -375, 10, -2 },
            { 75, 10, -2 },
            { 175, 10, -2 },
            { 325, 10, -2 },
            { -75, 10, -2 },
            { -125, 10, -2 },
            { -225, 10, -2 },
            { -125, 10, -2 },
            { 25, 10, -2 },
            { -275, 10, -2 },
            { -225, 10, -2 },
            { 225, 10, -2 },
            { -225, 10, -2 },
            { 375, 10, -2 },
            { -94, 10, -2 },
            { -94, 10, -2 },
            { 56, 10, -2 },
            { -256, 10, -2 },
            { 44, 10, -2 },
            { 206, 10, -2 },
            { 356, 10, -2 },
            { -17131, 10, -4 },
            { -194, 10, -2 },
            { -27869, 10, -4 },
            { 32131, 10, -4 },
            { 406, 10, -2 },
            { 42869, 10, -4 },
            { 206, 10, -2 }
          },
          style {
            annotation {
              crossed
            },
            aid1 {
              7
            },
            aid2 {
              11
            }
          }
        }
      }
    }
  },
  charge 1,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 397, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C0733000400000000000000000000000000000000000200000
000000000000000000001E04180000000C04C18006030002E20404A802A0566402001A01A02002
082880400048080000000104000000004000088182000000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[2-[(3-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]hy
drazino]-sulfanyl-methylene]-methyl-ammonium"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[mercapto-[(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)meth
ylhydrazo]methylidene]-methylammonium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[2-[(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hyd
razinyl]-sulfanylmethylidene]-methylazanium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[2-[(3-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene
)methyl]hydrazinyl]-sulfanyl-methylidene]-methyl-azanium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[N
'-[(4-keto-3-methoxy-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-mercapto-m
ethylene]-methyl-ammonium"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C10H13N3O2S/c1-11-10(16)13-12-6-7-3-4-8(14)9(5-7)15
-2/h3-6,12H,1-2H3,(H2,11,13,16)/p+1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "VMRXLUQJLHLCDW-UHFFFAOYSA-O"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 13, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 240080673, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C10H14N3O2S+"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 24030206, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C[NH+]=C(NNC=C1C=CC(=O)C(=C1)OC)S"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C[NH+]=C(NNC=C1C=CC(=O)C(=C1)OC)S"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 653, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 240080673, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 13
  }
}