PC-Compound ::= {
  id {
    id cid 126982
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      n,
      n,
      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
    },
    charge {
      {
        aid 3,
        value -1
      },
      {
        aid 6,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      14,
      15,
      16,
      16,
      16,
      17,
      17,
      17
    },
    aid2 {
      10,
      16,
      14,
      17,
      6,
      6,
      8,
      26,
      27,
      13,
      8,
      9,
      18,
      19,
      12,
      20,
      10,
      11,
      13,
      14,
      21,
      22,
      23,
      24,
      15,
      15,
      25,
      28,
      29,
      30,
      31,
      32,
      33
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 5,
      top 7,
      bottom 12,
      below 20,
      parity any,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 6001, 10, -3 },
            { 6001, 10, -3 },
            { 85991, 10, -4 },
            { 77331, 10, -4 },
            { 25369, 10, -4 },
            { 77331, 10, -4 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 68671, 10, -4 },
            { 6001, 10, -3 },
            { 68671, 10, -4 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 46675, 10, -4 },
            { 38705, 10, -4 },
            { 3403, 10, -3 },
            { 45981, 10, -4 },
            { 2783, 10, -3 },
            { 3403, 10, -3 },
            { 4023, 10, -3 },
            { 7404, 10, -3 },
            { 2, 10, 0 },
            { 25369, 10, -4 },
            { 5445, 10, -3 },
            { 45981, 10, -4 },
            { 4825, 10, -3 },
            { 4825, 10, -3 },
            { 45981, 10, -4 },
            { 5445, 10, -3 }
          },
          y {
            { 2, 10, 0 },
            { -2, 10, 0 },
            { 5, 10, -1 },
            { 2, 10, 0 },
            { 1, 10, 0 },
            { 1, 10, 0 },
            { 1, 10, 0 },
            { 5, 10, -1 },
            { 5, 10, -1 },
            { 1, 10, 0 },
            { -5, 10, -1 },
            { -5, 10, -1 },
            { 5, 10, -1 },
            { -1, 10, 0 },
            { -5, 10, -1 },
            { 25, 10, -1 },
            { -25, 10, -1 },
            { 1475, 10, -3 },
            { 1475, 10, -3 },
            { 135, 10, -2 },
            { -81, 10, -2 },
            { -5, 10, -1 },
            { -112, 10, -2 },
            { -5, 10, -1 },
            { -81, 10, -2 },
            { 69, 10, -2 },
            { 162, 10, -2 },
            { 30369, 10, -4 },
            { 281, 10, -2 },
            { 19631, 10, -4 },
            { -19631, 10, -4 },
            { -281, 10, -2 },
            { -30369, 10, -4 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              9,
              9,
              10,
              11,
              13,
              14
            },
            aid2 {
              20,
              10,
              11,
              13,
              14,
              15,
              15
            }
          }
        }
      }
    }
  },
  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 { 256, 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 5
    },
    {
      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 4
    },
    {
      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 '00000371E0733800000000000000000000000000000000000000300000
000000000000010000001E00140000000C2CC1980632C680504400810224424300820800202200
208880076C8A0E262284B19B81302066D05908E807F0D0B10E0100014200081000020002840010
2000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-(2,5-dimethoxy-3-nitro-phenyl)propan-2-amine"
    },
    {
      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 "1-(2,5-dimethoxy-3-nitrophenyl)-2-propanamine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-(2,5-dimethoxy-3-nitrophenyl)propan-2-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-(2,5-dimethoxy-3-nitro-phenyl)propan-2-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[2-(2,5-dimethoxy-3-nitro-phenyl)-1-methyl-ethyl]amine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H16N2O4/c1-7(12)4-8-5-9(16-2)6-10(13(14)15)11(8)
17-3/h5-7H,4,12H2,1-3H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "CSBUNGFAXBEWLO-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 17, 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 { 240111007, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H16N2O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 24025574, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(CC1=CC(=CC(=C1OC)[N+](=O)[O-])OC)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(CC1=CC(=CC(=C1OC)[N+](=O)[O-])OC)N"
    },
    {
      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 { 903, 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 { 240111007, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}