PC-Compound ::= {
  id {
    id cid 9395
  },
  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
    },
    element {
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 6,
        value -1
      },
      {
        aid 8,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      4,
      6,
      7,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      17,
      17,
      17,
      18,
      18,
      18
    },
    aid2 {
      2,
      3,
      4,
      5,
      9,
      10,
      11,
      8,
      8,
      14,
      12,
      13,
      17,
      19,
      20,
      18,
      21,
      22,
      15,
      23,
      16,
      24,
      15,
      16,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 4, 10, 0 },
            { 3134, 10, -3 },
            { 4866, 10, -3 },
            { 35, 10, -1 },
            { 45, 10, -1 },
            { 2268, 10, -3 },
            { 4, 10, 0 },
            { 3134, 10, -3 },
            { 3134, 10, -3 },
            { 4866, 10, -3 },
            { 25, 10, -1 },
            { 2268, 10, -3 },
            { 4, 10, 0 },
            { 3134, 10, -3 },
            { 2268, 10, -3 },
            { 4, 10, 0 },
            { 5732, 10, -3 },
            { 2, 10, 0 },
            { 4654, 10, -3 },
            { 42554, 10, -4 },
            { 19174, 10, -4 },
            { 26077, 10, -4 },
            { 1731, 10, -3 },
            { 45369, 10, -4 },
            { 1731, 10, -3 },
            { 45369, 10, -4 },
            { 6042, 10, -3 },
            { 6269, 10, -3 },
            { 5422, 10, -3 },
            { 25369, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 }
          },
          y {
            { 15, 10, -1 },
            { 1, 10, 0 },
            { 2, 10, 0 },
            { 2366, 10, -3 },
            { 634, 10, -3 },
            { -35, 10, -1 },
            { -35, 10, -1 },
            { -3, 10, 0 },
            { 0, 10, 0 },
            { 3, 10, 0 },
            { 2366, 10, -3 },
            { -5, 10, -1 },
            { -5, 10, -1 },
            { -2, 10, 0 },
            { -15, 10, -1 },
            { -15, 10, -1 },
            { 35, 10, -1 },
            { 3232, 10, -3 },
            { 35826, 10, -4 },
            { 28923, 10, -4 },
            { 2154, 10, -3 },
            { 17554, 10, -4 },
            { -19, 10, -2 },
            { -19, 10, -2 },
            { -181, 10, -2 },
            { -181, 10, -2 },
            { 29631, 10, -4 },
            { 381, 10, -2 },
            { 40369, 10, -4 },
            { 3542, 10, -3 },
            { 3769, 10, -3 },
            { 2922, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              12,
              13,
              14,
              14
            },
            aid2 {
              12,
              13,
              15,
              16,
              15,
              16
            }
          }
        }
      }
    }
  },
  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 { 3, 10, 2 }
    },
    {
      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 6
    },
    {
      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 '00000371C0723802000000000000000000000000000000000000300000
000000000000010000001E0004002000080CA1900232C680104110814024424380820000202200
288800066C8A08262280919380300064C01108C807B04000000040000000000000008000000000
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 "diethyl (4-nitrophenyl) phosphate"
    },
    {
      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 "phosphoric acid diethyl (4-nitrophenyl) ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "diethyl (4-nitrophenyl) phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "diethyl (4-nitrophenyl) phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "phosphoric acid diethyl (4-nitrophenyl) 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/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)
11(12)13/h5-8H,3-4H2,1-2H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "WYMSBXTXOHUIGT-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 2, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 275055874, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C10H14NO6P"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 275195022, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCOP(=O)(OCC)OC1=CC=C(C=C1)[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 "CCOP(=O)(OCC)OC1=CC=C(C=C1)[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 { 906, 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 { 275055874, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    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 1
  }
}