PC-Compound ::= {
  id {
    id cid 4087344
  },
  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
    },
    element {
      cl,
      s,
      o,
      n,
      n,
      n,
      c,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      22,
      24,
      25,
      25,
      26,
      27,
      27,
      27,
      28
    },
    aid2 {
      23,
      24,
      28,
      15,
      9,
      10,
      6,
      15,
      38,
      26,
      8,
      9,
      13,
      11,
      15,
      14,
      11,
      12,
      29,
      18,
      19,
      16,
      30,
      17,
      31,
      17,
      32,
      33,
      20,
      34,
      21,
      35,
      23,
      36,
      23,
      37,
      24,
      25,
      27,
      26,
      28,
      39,
      40,
      41,
      42,
      43,
      44
    },
    order {
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 6,
      ltop -1,
      lbottom 5,
      right 26,
      rtop 24,
      rbottom 40,
      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,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 54071, 10, -4 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 80901, 10, -4 },
            { 80901, 10, -4 },
            { 63301, 10, -4 },
            { 89962, 10, -4 },
            { 89962, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 37891, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 40981, 10, -4 },
            { 45981, 10, -4 },
            { 2838, 10, -3 },
            { 50981, 10, -4 },
            { 49272, 10, -4 },
            { 80829, 10, -4 },
            { 80829, 10, -4 },
            { 95319, 10, -4 },
            { 95319, 10, -4 },
            { 5135, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 23291, 10, -4 },
            { 49272, 10, -4 },
            { 37336, 10, -4 },
            { 40611, 10, -4 },
            { 30296, 10, -4 },
            { 22484, 10, -4 },
            { 26464, 10, -4 },
            { 54625, 10, -4 }
          },
          y {
            { 45194, 10, -4 },
            { -35684, 10, -4 },
            { -4806, 10, -4 },
            { 30194, 10, -4 },
            { -4806, 10, -4 },
            { -14806, 10, -4 },
            { 15194, 10, -4 },
            { 10194, 10, -4 },
            { 25194, 10, -4 },
            { 25194, 10, -4 },
            { 15194, 10, -4 },
            { 30194, 10, -4 },
            { 9848, 10, -4 },
            { 30541, 10, -4 },
            { 194, 10, -4 },
            { 14986, 10, -4 },
            { 25402, 10, -4 },
            { 40194, 10, -4 },
            { 25194, 10, -4 },
            { 45194, 10, -4 },
            { 30194, 10, -4 },
            { -35684, 10, -4 },
            { 40194, 10, -4 },
            { -29806, 10, -4 },
            { -45194, 10, -4 },
            { -19806, 10, -4 },
            { -32594, 10, -4 },
            { -45194, 10, -4 },
            { 12094, 10, -4 },
            { 3648, 10, -4 },
            { 3674, 10, -3 },
            { 11865, 10, -4 },
            { 28523, 10, -4 },
            { 43294, 10, -4 },
            { 18994, 10, -4 },
            { 51394, 10, -4 },
            { 27094, 10, -4 },
            { -1706, 10, -4 },
            { -5021, 10, -3 },
            { -16706, 10, -4 },
            { -26697, 10, -4 },
            { -30678, 10, -4 },
            { -3849, 10, -3 },
            { -5021, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              crossed,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              4,
              4,
              6,
              7,
              7,
              7,
              8,
              9,
              10,
              12,
              12,
              13,
              14,
              16,
              18,
              19,
              20,
              21,
              22,
              22,
              25
            },
            aid2 {
              24,
              28,
              9,
              10,
              26,
              8,
              9,
              13,
              11,
              14,
              11,
              18,
              19,
              16,
              17,
              17,
              20,
              21,
              23,
              23,
              24,
              25,
              28
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      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 { 566, 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 1
    },
    {
      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 '00000371E07B20004400000000000000000000000001200000003C6080
000000000000B1FC00001E06180000000C0AC5DE24B2C1F26A1008AC03357354009380A0250F30
5A98393066D80820F2E19791842108608800E8C9871C88C08E8400000000020000080000000004
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-(4-chlorophenyl)-N-[(3-methyl-2-thienyl)methyleneamino]qui
noline-4-carboxamide"
    },
    {
      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 "2-(4-chlorophenyl)-N-[(3-methyl-2-thiophenyl)methylideneamin
o]-4-quinolinecarboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(4-chlorophenyl)-N-[(3-methylthiophen-2-yl)methylideneamin
o]quinoline-4-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(4-chlorophenyl)-N-[(3-methylthiophen-2-yl)methylideneamin
o]quinoline-4-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(4-chlorophenyl)-N-[(3-methyl-2-thienyl)methyleneamino]cin
choninamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C22H16ClN3OS/c1-14-10-11-28-21(14)13-24-26-22(27)18
-12-20(15-6-8-16(23)9-7-15)25-19-5-3-2-4-17(18)19/h2-13H,1H3,(H,26,27)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "MSBYMNKLCIODDO-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 58, 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 { 405070261, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C22H16ClN3OS"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 40589994, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=C(SC=C1)C=NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=C(SC=C1)C=NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Cl"
    },
    {
      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 { 826, 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 { 405070261, 10, -6 }
    }
  },
  count {
    heavy-atom 28,
    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 2
  }
}