PC-Compound ::= {
  id {
    id cid 2083606
  },
  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 {
      o,
      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,
      h
    },
    charge {
      {
        aid 2,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      22,
      22,
      25,
      26,
      26,
      26,
      27,
      27,
      27
    },
    aid2 {
      24,
      27,
      23,
      23,
      25,
      6,
      7,
      9,
      8,
      10,
      11,
      12,
      13,
      28,
      29,
      14,
      15,
      11,
      30,
      31,
      16,
      17,
      23,
      32,
      33,
      18,
      34,
      19,
      35,
      21,
      36,
      22,
      37,
      20,
      38,
      20,
      39,
      25,
      24,
      40,
      24,
      41,
      26,
      42,
      43,
      44,
      45,
      46,
      47
    },
    order {
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  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 {
            { 108107, 10, -4 },
            { 2, 10, 0 },
            { 25352, 10, -4 },
            { 70634, 10, -4 },
            { 61974, 10, -4 },
            { 53884, 10, -4 },
            { 70064, 10, -4 },
            { 44374, 10, -4 },
            { 61974, 10, -4 },
            { 56974, 10, -4 },
            { 66974, 10, -4 },
            { 79575, 10, -4 },
            { 36942, 10, -4 },
            { 53314, 10, -4 },
            { 70634, 10, -4 },
            { 81654, 10, -4 },
            { 87006, 10, -4 },
            { 53314, 10, -4 },
            { 70634, 10, -4 },
            { 61974, 10, -4 },
            { 91165, 10, -4 },
            { 96517, 10, -4 },
            { 27431, 10, -4 },
            { 98596, 10, -4 },
            { 61974, 10, -4 },
            { 53314, 10, -4 },
            { 115538, 10, -4 },
            { 39488, 10, -4 },
            { 47284, 10, -4 },
            { 5333, 10, -3 },
            { 70618, 10, -4 },
            { 41828, 10, -4 },
            { 34031, 10, -4 },
            { 47945, 10, -4 },
            { 76004, 10, -4 },
            { 77047, 10, -4 },
            { 85717, 10, -4 },
            { 47945, 10, -4 },
            { 76004, 10, -4 },
            { 92454, 10, -4 },
            { 101124, 10, -4 },
            { 50214, 10, -4 },
            { 47945, 10, -4 },
            { 56414, 10, -4 },
            { 119687, 10, -4 },
            { 120146, 10, -4 },
            { 111389, 10, -4 }
          },
          y {
            { 8323, 10, -4 },
            { 27886, 10, -4 },
            { 11413, 10, -4 },
            { -30194, 10, -4 },
            { 14806, 10, -4 },
            { 20684, 10, -4 },
            { 20684, 10, -4 },
            { 17594, 10, -4 },
            { 4806, 10, -4 },
            { 30194, 10, -4 },
            { 30194, 10, -4 },
            { 17594, 10, -4 },
            { 24285, 10, -4 },
            { -194, 10, -4 },
            { -194, 10, -4 },
            { 7812, 10, -4 },
            { 24285, 10, -4 },
            { -10194, 10, -4 },
            { -10194, 10, -4 },
            { -15194, 10, -4 },
            { 4722, 10, -4 },
            { 21195, 10, -4 },
            { 21195, 10, -4 },
            { 11413, 10, -4 },
            { -25194, 10, -4 },
            { -30194, 10, -4 },
            { 15014, 10, -4 },
            { 13776, 10, -4 },
            { 12119, 10, -4 },
            { 3521, 10, -3 },
            { 3521, 10, -3 },
            { 28102, 10, -4 },
            { 29759, 10, -4 },
            { 2906, 10, -4 },
            { 2906, 10, -4 },
            { 3663, 10, -4 },
            { 30349, 10, -4 },
            { -13294, 10, -4 },
            { -13294, 10, -4 },
            { -1343, 10, -4 },
            { 25343, 10, -4 },
            { -24825, 10, -4 },
            { -33294, 10, -4 },
            { -35564, 10, -4 },
            { 10407, 10, -4 },
            { 19163, 10, -4 },
            { 19622, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              6,
              7,
              9,
              9,
              10,
              12,
              12,
              14,
              15,
              16,
              17,
              18,
              19,
              21,
              22
            },
            aid2 {
              6,
              7,
              10,
              11,
              14,
              15,
              11,
              16,
              17,
              18,
              19,
              21,
              22,
              20,
              20,
              24,
              24
            }
          }
        }
      }
    }
  },
  charge -1,
  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 { 501, 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 4
    },
    {
      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 0
    },
    {
      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 '00000371E07A3800000000000000000000000000000160000000306000
00000000000001D000001E00000000000C0C819E0232CE930C1400A803A4F24C00828820252220
089821366CD80C26F2C4B59B84312864C011C8E987BCD9E39E2800000000000000500000000000
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 "3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propano
ate"
    },
    {
      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-(4-acetylphenyl)-5-(4-methoxyphenyl)-2-pyrrolyl]propano
ate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propano
ate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-[1-(4-ethanoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propa
noate"
    },
    {
      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-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propion
ate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C22H21NO4/c1-15(24)16-3-7-18(8-4-16)23-19(10-14-22(
25)26)9-13-21(23)17-5-11-20(27-2)12-6-17/h3-9,11-13H,10,14H2,1-2H3,(H,25,26)/p
-1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "VJZKDNLUHNLJEZ-UHFFFAOYSA-M"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 41, 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 { 362139233, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C22H20NO4-"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 3623985, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)C1=CC=C(C=C1)N2C(=CC=C2C3=CC=C(C=C3)OC)CCC(=O)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)C1=CC=C(C=C1)N2C(=CC=C2C3=CC=C(C=C3)OC)CCC(=O)[O-]"
    },
    {
      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 { 714, 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 { 362139233, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}