PC-Compound ::= {
  id {
    id cid 6436020
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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
    },
    charge {
      {
        aid 2,
        value -1
      },
      {
        aid 4,
        value -1
      },
      {
        aid 7,
        value 1
      },
      {
        aid 8,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      21,
      22,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      26
    },
    aid2 {
      17,
      23,
      7,
      7,
      8,
      8,
      23,
      20,
      21,
      10,
      11,
      27,
      28,
      12,
      29,
      30,
      13,
      31,
      32,
      14,
      33,
      34,
      15,
      35,
      36,
      16,
      37,
      38,
      17,
      18,
      19,
      39,
      40,
      20,
      21,
      41,
      42,
      43,
      44,
      22,
      22,
      45,
      24,
      25,
      46,
      26,
      47,
      48,
      49,
      50
    },
    order {
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 24,
      ltop 23,
      lbottom 46,
      right 25,
      rtop 47,
      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
      },
      conformers {
        {
          x {
            { 45981, 10, -4 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 80622, 10, -4 },
            { 89282, 10, -4 },
            { 71962, 10, -4 },
            { 97942, 10, -4 },
            { 63301, 10, -4 },
            { 106603, 10, -4 },
            { 54641, 10, -4 },
            { 115263, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 123923, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 84607, 10, -4 },
            { 76636, 10, -4 },
            { 85297, 10, -4 },
            { 93267, 10, -4 },
            { 67976, 10, -4 },
            { 75947, 10, -4 },
            { 101928, 10, -4 },
            { 93957, 10, -4 },
            { 67287, 10, -4 },
            { 59316, 10, -4 },
            { 102617, 10, -4 },
            { 110588, 10, -4 },
            { 119248, 10, -4 },
            { 111278, 10, -4 },
            { 6001, 10, -3 },
            { 120823, 10, -4 },
            { 129292, 10, -4 },
            { 127023, 10, -4 },
            { 31951, 10, -4 },
            { 49272, 10, -4 },
            { 68671, 10, -4 },
            { 69501, 10, -4 },
            { 63301, 10, -4 },
            { 57101, 10, -4 }
          },
          y {
            { 75, 10, -2 },
            { -75, 10, -2 },
            { 75, 10, -2 },
            { -375, 10, -2 },
            { -375, 10, -2 },
            { 75, 10, -2 },
            { -25, 10, -2 },
            { -325, 10, -2 },
            { -25, 10, -2 },
            { -75, 10, -2 },
            { -75, 10, -2 },
            { -25, 10, -2 },
            { -25, 10, -2 },
            { -75, 10, -2 },
            { -75, 10, -2 },
            { -25, 10, -2 },
            { -25, 10, -2 },
            { -175, 10, -2 },
            { -75, 10, -2 },
            { -75, 10, -2 },
            { -225, 10, -2 },
            { -175, 10, -2 },
            { 125, 10, -2 },
            { 225, 10, -2 },
            { 275, 10, -2 },
            { 375, 10, -2 },
            { 2249, 10, -4 },
            { 2249, 10, -4 },
            { -1225, 10, -3 },
            { -1225, 10, -3 },
            { -1225, 10, -3 },
            { -1225, 10, -3 },
            { 2249, 10, -4 },
            { 2249, 10, -4 },
            { 2249, 10, -4 },
            { 2249, 10, -4 },
            { -1225, 10, -3 },
            { -1225, 10, -3 },
            { 2249, 10, -4 },
            { 2249, 10, -4 },
            { -206, 10, -2 },
            { -12869, 10, -4 },
            { -106, 10, -2 },
            { -2131, 10, -4 },
            { -206, 10, -2 },
            { 256, 10, -2 },
            { 244, 10, -2 },
            { 375, 10, -2 },
            { 437, 10, -2 },
            { 375, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              15,
              15,
              17,
              18,
              20,
              21
            },
            aid2 {
              17,
              18,
              20,
              21,
              22,
              22
            }
          }
        }
      }
    }
  },
  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 { 497, 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 6
    },
    {
      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 0
    },
    {
      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 10
    },
    {
      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 '00000371E07B3800000000000000000000000000000000000000300000
000000000000010000001E00040000000C0C81980032CE80104400890224D24B00820800202200
288800056CCA0E262284F1DB833A20E4C05108E987B0C0E00E0040004004081000008000800810
2000000000000000'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-dinitro-6-octyl-phenyl) (E)-but-2-enoate"
    },
    {
      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 "(E)-2-butenoic acid (2,4-dinitro-6-octylphenyl) ester"
    },
    {
      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-dinitro-6-octylphenyl) (E)-but-2-enoate"
    },
    {
      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-dinitro-6-octyl-phenyl) (E)-but-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(E)-but-2-enoic acid (2,4-dinitro-6-octyl-phenyl) ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C18H24N2O6/c1-3-5-6-7-8-9-11-14-12-15(19(22)23)13-1
6(20(24)25)18(14)26-17(21)10-4-2/h4,10,12-13H,3,5-9,11H2,1-2H3/b10-4+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "PMSYHBINVYHTNN-ONNFQVAWSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 62, 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 { 364163436, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C18H24N2O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 36439296, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCCCCCCCC1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCCCCCCCC1=CC(=CC(=C1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-]"
    },
    {
      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 { 118, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 364163436, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    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 1
  }
}