PC-Compound ::= {
  id {
    id cid 733131
  },
  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
    },
    element {
      o,
      o,
      o,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      22,
      22,
      23,
      23,
      23,
      24,
      25,
      25
    },
    aid2 {
      25,
      26,
      24,
      26,
      16,
      24,
      39,
      6,
      7,
      8,
      9,
      11,
      10,
      13,
      14,
      27,
      12,
      28,
      12,
      29,
      15,
      30,
      31,
      22,
      32,
      15,
      33,
      34,
      18,
      19,
      20,
      21,
      23,
      20,
      35,
      21,
      36,
      37,
      38,
      26,
      40,
      41,
      42,
      43,
      25,
      44,
      45
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 13,
      ltop 7,
      lbottom 32,
      right 22,
      rtop 26,
      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,
        45
      },
      conformers {
        {
          x {
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 80622, 10, -4 },
            { 54641, 10, -4 },
            { 89282, 10, -4 },
            { 89282, 10, -4 },
            { 80622, 10, -4 },
            { 98222, 10, -4 },
            { 80622, 10, -4 },
            { 71962, 10, -4 },
            { 98222, 10, -4 },
            { 71962, 10, -4 },
            { 80622, 10, -4 },
            { 107282, 10, -4 },
            { 107282, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 71962, 10, -4 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 9815, 10, -3 },
            { 80622, 10, -4 },
            { 66592, 10, -4 },
            { 9815, 10, -3 },
            { 66592, 10, -4 },
            { 85991, 10, -4 },
            { 112639, 10, -4 },
            { 112639, 10, -4 },
            { 5135, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 23291, 10, -4 },
            { 6001, 10, -3 },
            { 66592, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 65422, 10, -4 },
            { 69407, 10, -4 }
          },
          y {
            { -2673, 10, -4 },
            { -12673, 10, -4 },
            { -2673, 10, -4 },
            { -27673, 10, -4 },
            { 32327, 10, -4 },
            { 42327, 10, -4 },
            { 27327, 10, -4 },
            { 2698, 10, -3 },
            { 47327, 10, -4 },
            { 32327, 10, -4 },
            { 47673, 10, -4 },
            { 42327, 10, -4 },
            { 17327, 10, -4 },
            { 32118, 10, -4 },
            { 42535, 10, -4 },
            { -32673, 10, -4 },
            { -42673, 10, -4 },
            { -42673, 10, -4 },
            { -27673, 10, -4 },
            { -47673, 10, -4 },
            { -32673, 10, -4 },
            { 12327, 10, -4 },
            { -47673, 10, -4 },
            { -17673, 10, -4 },
            { -12673, 10, -4 },
            { 2327, 10, -4 },
            { 2078, 10, -3 },
            { 53527, 10, -4 },
            { 29227, 10, -4 },
            { 53873, 10, -4 },
            { 45427, 10, -4 },
            { 14227, 10, -4 },
            { 28998, 10, -4 },
            { 45656, 10, -4 },
            { -45773, 10, -4 },
            { -21473, 10, -4 },
            { -53873, 10, -4 },
            { -29573, 10, -4 },
            { -30773, 10, -4 },
            { 15427, 10, -4 },
            { -42304, 10, -4 },
            { -50773, 10, -4 },
            { -53043, 10, -4 },
            { -18499, 10, -4 },
            { -11597, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              crossed,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              5,
              6,
              6,
              7,
              8,
              9,
              10,
              11,
              13,
              14,
              16,
              16,
              17,
              17,
              18,
              19
            },
            aid2 {
              6,
              7,
              8,
              9,
              11,
              10,
              14,
              12,
              12,
              15,
              22,
              15,
              18,
              19,
              20,
              21,
              20,
              21
            }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 508, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371E07A30000000000000000000000000000000000000003060C0
000000000000C15400001E00100000000C08A1980232C8C2C00400880225D25802820000210200
0888004064C80A2422C0B195873008609400D8E9871080C00E8800020000100000100004000020
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[2-(4-methylanilino)-2-oxo-ethyl] 3-(1-naphthyl)prop-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-(1-naphthalenyl)-2-propenoic acid
 [2-(4-methylanilino)-2-oxoethyl] ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[2-(4-methylanilino)-2-oxoethyl]
 3-naphthalen-1-ylprop-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]
 3-naphthalen-1-ylprop-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-(1-naphthyl)acrylic acid [2-keto-2-(p-toluidino)ethyl]
 ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C22H19NO3/c1-16-9-12-19(13-10-16)23-21(24)15-26-22(
25)14-11-18-7-4-6-17-5-2-3-8-20(17)18/h2-14H,15H2,1H3,(H,23,24)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "PQDYIBGVYVITAW-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 47, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 345136493, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C22H19NO3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 34539116, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC=C(C=C1)NC(=O)COC(=O)C=CC2=CC=CC3=CC=CC=C32"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC=C(C=C1)NC(=O)COC(=O)C=CC2=CC=CC3=CC=CC=C32"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 554, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 345136493, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    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 3
  }
}