PC-Compound ::= {
  id {
    id cid 5455620
  },
  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,
      48,
      49,
      50,
      51,
      52,
      53,
      54
    },
    element {
      o,
      o,
      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,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      15,
      15,
      17,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      29,
      30
    },
    aid2 {
      17,
      29,
      26,
      30,
      16,
      18,
      10,
      18,
      36,
      15,
      16,
      37,
      8,
      12,
      19,
      13,
      21,
      12,
      14,
      16,
      11,
      31,
      32,
      17,
      20,
      33,
      14,
      34,
      35,
      18,
      22,
      23,
      38,
      39,
      40,
      24,
      41,
      42,
      43,
      44,
      26,
      45,
      25,
      46,
      25,
      47,
      48,
      27,
      28,
      49,
      30,
      50,
      51,
      52,
      53,
      54
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 15,
      ltop 6,
      lbottom 18,
      right 22,
      rtop 45,
      rbottom 26,
      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,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      conformers {
        {
          x {
            { 3, 10, 0 },
            { 97265729904175, 10, -13 },
            { 56339745521545, 10, -13 },
            { 56339745521545, 10, -13 },
            { 6, 10, 0 },
            { 73660254478455, 10, -13 },
            { 56339745521545, 10, -13 },
            { 65, 10, -1 },
            { 65, 10, -1 },
            { 5, 10, 0 },
            { 45, 10, -1 },
            { 56339745521545, 10, -13 },
            { 73660254478455, 10, -13 },
            { 73660254478455, 10, -13 },
            { 73660254478455, 10, -13 },
            { 65, 10, -1 },
            { 35, 10, -1 },
            { 65, 10, -1 },
            { 47679491043091, 10, -13 },
            { 5, 10, 0 },
            { 65, 10, -1 },
            { 82320508956909, 10, -13 },
            { 3, 10, 0 },
            { 45, 10, -1 },
            { 35, 10, -1 },
            { 87320508956909, 10, -13 },
            { 83253145217896, 10, -13 },
            { 90684585571289, 10, -13 },
            { 2, 10, 0 },
            { 99344844818115, 10, -13 },
            { 51076617240906, 10, -13 },
            { 44173903465271, 10, -13 },
            { 50970387458801, 10, -13 },
            { 79029612541199, 10, -13 },
            { 79029612541199, 10, -13 },
            { 63099999427795, 10, -13 },
            { 79029612541199, 10, -13 },
            { 44579491615295, 10, -13 },
            { 42310132980347, 10, -13 },
            { 50779490470886, 10, -13 },
            { 56199998855591, 10, -13 },
            { 58800001144409, 10, -13 },
            { 65, 10, -1 },
            { 71199998855591, 10, -13 },
            { 87689867019653, 10, -13 },
            { 23800001144409, 10, -13 },
            { 48099999427795, 10, -13 },
            { 31900000572205, 10, -13 },
            { 77188630104065, 10, -13 },
            { 90036506652832, 10, -13 },
            { 2, 10, 0 },
            { 13799999952316, 10, -13 },
            { 2, 10, 0 },
            { 1050088214874, 10, -11 }
          },
          y {
            { 21339745521545, 10, -13 },
            { 22385029792786, 10, -13 },
            { -232050806283951, 10, -15 },
            { 767949163913727, 10, -15 },
            { 21339745521545, 10, -13 },
            { -232050806283951, 10, -15 },
            { -32320508956909, 10, -13 },
            { -37320508956909, 10, -13 },
            { -17320507764816, 10, -13 },
            { 21339745521545, 10, -13 },
            { 3, 10, 0 },
            { -22320508956909, 10, -13 },
            { -32320508956909, 10, -13 },
            { -22320508956909, 10, -13 },
            { 767949163913727, 10, -15 },
            { -732050836086273, 10, -15 },
            { 3, 10, 0 },
            { 12679492235184, 10, -13 },
            { -37320508956909, 10, -13 },
            { 38660254478455, 10, -13 },
            { -47320508956909, 10, -13 },
            { 12679492235184, 10, -13 },
            { 38660254478455, 10, -13 },
            { 47320508956909, 10, -13 },
            { 47320508956909, 10, -13 },
            { 21339745521545, 10, -13 },
            { 30475201606751, 10, -13 },
            { 3716650724411, 10, -12 },
            { 21339745521545, 10, -13 },
            { 3216650724411, 10, -12 },
            { 15233937501907, 10, -13 },
            { 19219220876694, 10, -13 },
            { -19220509529114, 10, -13 },
            { -35420508384705, 10, -13 },
            { -19220509529114, 10, -13 },
            { 2670910358429, 10, -12 },
            { -542050778865814, 10, -15 },
            { -31951150894165, 10, -13 },
            { -40420508384705, 10, -13 },
            { -42689867019653, 10, -13 },
            { 38660254478455, 10, -13 },
            { -47320508956909, 10, -13 },
            { -535205078125, 10, -11 },
            { -47320508956909, 10, -13 },
            { 957949221134186, 10, -15 },
            { 38660254478455, 10, -13 },
            { 52689867019653, 10, -13 },
            { 52689867019653, 10, -13 },
            { 31764254570007, 10, -13 },
            { 43332543373108, 10, -13 },
            { 27539744377136, 10, -13 },
            { 21339745521545, 10, -13 },
            { 15139745473862, 10, -13 },
            { 34688274860382, 10, -13 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              7,
              7,
              8,
              9,
              9,
              11,
              11,
              13,
              17,
              20,
              23,
              24,
              26,
              27,
              28
            },
            aid2 {
              26,
              30,
              8,
              12,
              13,
              12,
              14,
              17,
              20,
              14,
              23,
              24,
              25,
              25,
              27,
              28,
              30
            }
          }
        }
      }
    }
  },
  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 "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value fval { 62, 10, 1 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value ival 7
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value binary '00000371E07B3800000000000000000000000000000120000000306000
00000000000001D000001E00100000000C0CE19806320682C004408802AD52D000820800242200
0888818E0CC80C663284B53B963928E6C61188A9C798C8E08EC000020000180000800004000030
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "N-[(E)-2-(2-furyl)-1-[(2-methoxyphenyl)methylcarbamoyl]vinyl
]-3,4-dimethyl-benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "N-[(E)-1-(2-furanyl)-3-[(2-methoxyphenyl)methylamino]-3-oxop
rop-1-en-2-yl]-3,4-dimethylbenzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "N-[(E)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxo
prop-1-en-2-yl]-3,4-dimethylbenzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "N-[(E)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxi
danylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "N-[(E)-2-(2-furyl)-1-(o-anisylcarbamoyl)vinyl]-3,4-dimethyl-
benzamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2010.05.05"
      },
      value sval "InChI=1S/C24H24N2O4/c1-16-10-11-18(13-17(16)2)23(27)26-21(14
-20-8-6-12-30-20)24(28)25-15-19-7-4-5-9-22(19)29-3/h4-14H,15H2,1-3H3,(H,25,28)
(H,26,27)/b21-14+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2010.05.05"
      },
      value sval "JBIWNZDZVDTKLQ-KGENOOAVSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2010.05.05"
      },
      value fval { 4, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2010.05.05"
      },
      value fval { 404173607, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2010.05.05"
      },
      value sval "C24H24N2O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2010.05.05"
      },
      value fval { 40445836, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.2",
        software "OEChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3OC)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.2",
        software "OEChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "CC1=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCC3=CC=CC=C3OC)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value fval { 806, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2010.05.05"
      },
      value fval { 404173607, 10, -6 }
    }
  },
  count {
    heavy-atom 30,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}