PC-Compound ::= {
  id {
    id cid 59391490
  },
  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,
      41,
      42,
      43,
      44,
      45,
      46,
      47
    },
    element {
      s,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h
    },
    charge {
      {
        aid 4,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      23,
      23,
      24,
      25,
      25,
      25,
      26,
      26,
      26
    },
    aid2 {
      7,
      8,
      15,
      47,
      15,
      6,
      8,
      9,
      16,
      25,
      26,
      7,
      10,
      11,
      12,
      15,
      27,
      28,
      13,
      29,
      14,
      30,
      17,
      31,
      14,
      32,
      33,
      19,
      20,
      23,
      34,
      21,
      22,
      24,
      21,
      35,
      22,
      36,
      37,
      38,
      24,
      40,
      39,
      41,
      45,
      46,
      42,
      43,
      44
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 12,
      ltop 8,
      lbottom 31,
      right 17,
      rtop 34,
      rbottom 23,
      parity opposite,
      type planar
    },
    planar {
      left 23,
      ltop 17,
      lbottom 40,
      right 24,
      rtop 39,
      rbottom 18,
      parity opposite,
      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,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      conformers {
        {
          x {
            { 46783, 10, -4 },
            { 46318, 10, -4 },
            { 33426, 10, -4 },
            { 46783, 10, -4 },
            { 122619, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 52619, 10, -4 },
            { 49889, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 62619, 10, -4 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 43211, 10, -4 },
            { 112619, 10, -4 },
            { 67619, 10, -4 },
            { 92619, 10, -4 },
            { 107619, 10, -4 },
            { 107619, 10, -4 },
            { 97619, 10, -4 },
            { 97619, 10, -4 },
            { 77619, 10, -4 },
            { 82619, 10, -4 },
            { 127619, 10, -4 },
            { 127619, 10, -4 },
            { 55359, 10, -4 },
            { 53715, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 65719, 10, -4 },
            { 14631, 10, -4 },
            { 14631, 10, -4 },
            { 64519, 10, -4 },
            { 110719, 10, -4 },
            { 110719, 10, -4 },
            { 94519, 10, -4 },
            { 94519, 10, -4 },
            { 79519, 10, -4 },
            { 80719, 10, -4 },
            { 122249, 10, -4 },
            { 132988, 10, -4 },
            { 130719, 10, -4 },
            { 122249, 10, -4 },
            { 130719, 10, -4 },
            { 132988, 10, -4 },
            { 42177, 10, -4 }
          },
          y {
            { -14615, 10, -4 },
            { 27933, 10, -4 },
            { 16366, 10, -4 },
            { 148, 10, -3 },
            { -23888, 10, -4 },
            { -1567, 10, -4 },
            { -11567, 10, -4 },
            { -6567, 10, -4 },
            { 10985, 10, -4 },
            { 3433, 10, -4 },
            { -16567, 10, -4 },
            { -6567, 10, -4 },
            { -1567, 10, -4 },
            { -11567, 10, -4 },
            { 18428, 10, -4 },
            { -23888, 10, -4 },
            { -15228, 10, -4 },
            { -23888, 10, -4 },
            { -32548, 10, -4 },
            { -15228, 10, -4 },
            { -32548, 10, -4 },
            { -15228, 10, -4 },
            { -15228, 10, -4 },
            { -23888, 10, -4 },
            { -32548, 10, -4 },
            { -15228, 10, -4 },
            { 8065, 10, -4 },
            { 15864, 10, -4 },
            { 9633, 10, -4 },
            { -22767, 10, -4 },
            { -1198, 10, -4 },
            { 1533, 10, -4 },
            { -14667, 10, -4 },
            { -20597, 10, -4 },
            { -37917, 10, -4 },
            { -9858, 10, -4 },
            { -37917, 10, -4 },
            { -9858, 10, -4 },
            { -29257, 10, -4 },
            { -9858, 10, -4 },
            { -35648, 10, -4 },
            { -18328, 10, -4 },
            { -9858, 10, -4 },
            { -12128, 10, -4 },
            { -37917, 10, -4 },
            { -29448, 10, -4 },
            { 32548, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              4,
              4,
              6,
              6,
              7,
              10,
              11,
              13,
              16,
              16,
              18,
              18,
              19,
              20
            },
            aid2 {
              7,
              8,
              6,
              8,
              7,
              10,
              11,
              13,
              14,
              14,
              19,
              20,
              21,
              22,
              21,
              22
            }
          }
        }
      }
    }
  },
  charge 1,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.05.21"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 526, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371E07B3000400000000000000000000000000160000000306000
00000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A38
48D83CB864980A20A2E091B1842008608000F8C8071080000E0800000000000100100000000000
0200000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,
3-benzothiazol-3-ium-3-yl]acetic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,
3-benzothiazol-3-ium-3-yl]acetic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,
3-benzothiazol-3-ium-3-yl]acetic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,
3-benzothiazol-3-ium-3-yl]ethanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,
3-benzothiazol-3-ium-3-yl]acetic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C21H20N2O2S/c1-22(2)17-13-11-16(12-14-17)7-3-6-10-2
0-23(15-21(24)25)18-8-4-5-9-19(18)26-20/h3-14H,15H2,1-2H3/p+1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "AQSALZSTLHKQRQ-UHFFFAOYSA-O"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 53, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 365132374, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C21H21N2O2S+"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 36546864, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CC(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CC(=O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 727, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 365132374, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 2,
    bond-chiral-def 2,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}