PC-Compound ::= {
  id {
    id cid 4137196
  },
  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
    },
    element {
      br,
      s,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      20,
      20
    },
    aid2 {
      19,
      21,
      6,
      8,
      21,
      34,
      35,
      22,
      7,
      23,
      24,
      12,
      13,
      10,
      11,
      10,
      14,
      18,
      25,
      15,
      26,
      16,
      27,
      17,
      28,
      15,
      29,
      30,
      19,
      31,
      19,
      32,
      20,
      33,
      21,
      22
    },
    order {
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      triple,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 18,
      ltop 9,
      lbottom 33,
      right 20,
      rtop 21,
      rbottom 22,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 71962, 10, -4 },
            { 54641, 10, -4 },
            { 89282, 10, -4 },
            { 97942, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 80622, 10, -4 },
            { 80622, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 71962, 10, -4 },
            { 2866, 10, -3 },
            { 80622, 10, -4 },
            { 80622, 10, -4 },
            { 89282, 10, -4 },
            { 56762, 10, -4 },
            { 60747, 10, -4 },
            { 57932, 10, -4 },
            { 71962, 10, -4 },
            { 3732, 10, -3 },
            { 5135, 10, -3 },
            { 85991, 10, -4 },
            { 85991, 10, -4 },
            { 23291, 10, -4 },
            { 3732, 10, -3 },
            { 66592, 10, -4 },
            { 89282, 10, -4 },
            { 94651, 10, -4 }
          },
          y {
            { -431, 10, -2 },
            { 369, 10, -2 },
            { -131, 10, -2 },
            { 369, 10, -2 },
            { 119, 10, -2 },
            { -231, 10, -2 },
            { -281, 10, -2 },
            { -81, 10, -2 },
            { 69, 10, -2 },
            { 19, 10, -2 },
            { -131, 10, -2 },
            { -231, 10, -2 },
            { -381, 10, -2 },
            { 19, 10, -2 },
            { -81, 10, -2 },
            { -281, 10, -2 },
            { -431, 10, -2 },
            { 169, 10, -2 },
            { -381, 10, -2 },
            { 219, 10, -2 },
            { 319, 10, -2 },
            { 169, 10, -2 },
            { -28926, 10, -4 },
            { -22023, 10, -4 },
            { 5, 10, -1 },
            { -193, 10, -2 },
            { -169, 10, -2 },
            { -412, 10, -2 },
            { 5, 10, -1 },
            { -112, 10, -2 },
            { -25, 10, -1 },
            { -493, 10, -2 },
            { 2, 10, 0 },
            { 431, 10, -2 },
            { 338, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              crossed
            },
            aid1 {
              7,
              7,
              8,
              8,
              9,
              9,
              11,
              12,
              13,
              14,
              16,
              17,
              18
            },
            aid2 {
              12,
              13,
              10,
              11,
              10,
              14,
              15,
              16,
              17,
              15,
              19,
              19,
              20
            }
          }
        }
      }
    }
  },
  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 { 463, 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 3
    },
    {
      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 5
    },
    {
      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 '00000371C07B2000401000000000000000000000000000000000306000
000000000000014000001E0450000001AC04A1D802300680400400940620420000A20800202005
0888000608A80CA62284311A823820A4C01108AA1780C0300E0200010000000000040002000000
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 "3-[3-[(4-bromophenyl)methoxy]phenyl]-2-cyano-prop-2-enethioa
mide"
    },
    {
      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 "3-[3-[(4-bromophenyl)methoxy]phenyl]-2-cyano-2-propenethioam
ide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-[3-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioam
ide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-[3-[(4-bromophenyl)methoxy]phenyl]-2-cyano-prop-2-enethioa
mide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-[3-(4-bromobenzyl)oxyphenyl]-2-cyano-thioacrylamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C17H13BrN2OS/c18-15-6-4-12(5-7-15)11-21-16-3-1-2-13
(9-16)8-14(10-19)17(20)22/h1-9H,11H2,(H2,20,22)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "VKUPWORZNHQWMP-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 { 39, 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 { 371993196, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C17H13BrN2OS"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 37326692, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC(=CC(=C1)OCC2=CC=C(C=C2)Br)C=C(C#N)C(=S)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC(=CC(=C1)OCC2=CC=C(C=C2)Br)C=C(C#N)C(=S)N"
    },
    {
      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 { 911, 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 { 371993196, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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
  }
}