PC-Compound ::= {
  id {
    id cid 8576
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value -1
      },
      {
        aid 2,
        value -1
      },
      {
        aid 3,
        value -1
      },
      {
        aid 4,
        value -1
      },
      {
        aid 9,
        value -1
      },
      {
        aid 10,
        value -1
      },
      {
        aid 14,
        value 1
      },
      {
        aid 15,
        value 1
      },
      {
        aid 16,
        value 1
      },
      {
        aid 17,
        value 1
      },
      {
        aid 18,
        value 1
      },
      {
        aid 19,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      13,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      20,
      21,
      21,
      22,
      23,
      24,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29
    },
    aid2 {
      15,
      14,
      17,
      16,
      15,
      14,
      17,
      16,
      19,
      18,
      19,
      18,
      20,
      21,
      32,
      23,
      22,
      25,
      24,
      31,
      30,
      22,
      24,
      23,
      25,
      26,
      27,
      28,
      29,
      30,
      34,
      31,
      33,
      30,
      36,
      31,
      35
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 22051, 10, -4 },
            { 68828, 10, -4 },
            { 6764, 10, -3 },
            { 2, 10, 0 },
            { 22051, 10, -4 },
            { 5556, 10, -3 },
            { 70648, 10, -4 },
            { 23008, 10, -4 },
            { 37051, 10, -4 },
            { 46537, 10, -4 },
            { 54372, 10, -4 },
            { 62812, 10, -4 },
            { 39284, 10, -4 },
            { 5898, 10, -3 },
            { 27051, 10, -4 },
            { 26428, 10, -4 },
            { 6422, 10, -3 },
            { 52964, 10, -4 },
            { 45712, 10, -4 },
            { 45712, 10, -4 },
            { 42704, 10, -4 },
            { 37051, 10, -4 },
            { 52552, 10, -4 },
            { 54372, 10, -4 },
            { 36276, 10, -4 },
            { 37051, 10, -4 },
            { 55972, 10, -4 },
            { 54372, 10, -4 },
            { 39696, 10, -4 },
            { 45712, 10, -4 },
            { 49544, 10, -4 },
            { 33458, 10, -4 },
            { 62078, 10, -4 },
            { 31682, 10, -4 },
            { 35711, 10, -4 },
            { 59741, 10, -4 }
          },
          y {
            { -22614, 10, -4 },
            { 3916, 10, -4 },
            { -25088, 10, -4 },
            { 21688, 10, -4 },
            { -5294, 10, -4 },
            { -7218, 10, -4 },
            { -803, 10, -3 },
            { 463, 10, -3 },
            { -43954, 10, -4 },
            { 43954, 10, -4 },
            { -43954, 10, -4 },
            { 3803, 10, -3 },
            { -1294, 10, -4 },
            { 2179, 10, -4 },
            { -13954, 10, -4 },
            { 14027, 10, -4 },
            { -15691, 10, -4 },
            { 36294, 10, -4 },
            { -38954, 10, -4 },
            { -8954, 10, -4 },
            { 8103, 10, -4 },
            { -13954, 10, -4 },
            { 984, 10, -3 },
            { -13954, 10, -4 },
            { 15764, 10, -4 },
            { -23954, 10, -4 },
            { 19236, 10, -4 },
            { -23954, 10, -4 },
            { 2516, 10, -3 },
            { -28954, 10, -4 },
            { 26897, 10, -4 },
            { 827, 10, -4 },
            { 20313, 10, -4 },
            { -27054, 10, -4 },
            { 2991, 10, -3 },
            { -27054, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              20,
              20,
              21,
              21,
              22,
              23,
              24,
              25,
              26,
              27,
              28,
              29
            },
            aid2 {
              22,
              24,
              23,
              25,
              26,
              27,
              28,
              29,
              30,
              31,
              30,
              31
            }
          }
        }
      }
    }
  },
  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 { 662, 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 13
    },
    {
      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 2
    },
    {
      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 '000003718073BC00000000000000000000000000000000000000306000
000000000000014000001C0014000000080881100030C082D04000810024424300820000210200
20880000748A086062C0D1D1942008608080C8C807100000000000800004000020000100000800
0040000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline"
    },
    {
      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 "2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "dipicrylamine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)
27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "CBCIHIVRDWLAME-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 { 3, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 438999619, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C12H5N7O12"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 4392078, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=
O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=
O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=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 { 287, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 438999619, 10, -6 }
    }
  },
  count {
    heavy-atom 31,
    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
  }
}