PC-Compound ::= {
  id {
    id cid 5460975
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12
    },
    element {
      o,
      o,
      n,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5
    },
    aid2 {
      6,
      6,
      4,
      11,
      12,
      5,
      6,
      7,
      8,
      9,
      10
    },
    order {
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 4,
      above 3,
      top 5,
      bottom 6,
      below 7,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      conformers {
        {
          x {
            { 9122, 10, -4 },
            { 16884, 10, -4 },
            { -11903, 10, -4 },
            { -6619, 10, -4 },
            { -15384, 10, -4 },
            { 7901, 10, -4 },
            { -6714, 10, -4 },
            { -25566, 10, -4 },
            { -11267, 10, -4 },
            { -16007, 10, -4 },
            { -21598, 10, -4 },
            { -6789, 10, -4 }
          },
          y {
            { 1054, 10, -4 },
            { 367, 10, -4 },
            { -12807, 10, -4 },
            { -311, 10, -4 },
            { 11283, 10, -4 },
            { 414, 10, -4 },
            { -843, 10, -4 },
            { 103, 10, -2 },
            { 20769, 10, -4 },
            { 11961, 10, -4 },
            { -13991, 10, -4 },
            { -20699, 10, -4 }
          },
          z {
            { -128, 10, -2 },
            { 8658, 10, -4 },
            { -68, 10, -3 },
            { 4757, 10, -4 },
            { 281, 10, -4 },
            { -216, 10, -4 },
            { 15706, 10, -4 },
            { 4204, 10, -4 },
            { 3894, 10, -4 },
            { -1064, 10, -3 },
            { 224, 10, -3 },
            { 326, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "005353EF00000003"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 43252, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 25427, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "139733 1 8861850956022255059",
                "20096714 4 17241917361086750581",
                "21040471 1 18266466399436903497",
                "24536 1 17418105307634375520",
                "29004967 10 15913038820543440683",
                "5943 1 15322430454256279927"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 10676, 10, -2 },
                { 194, 10, -2 },
                { 105, 10, -2 },
                { 94, 10, -2 },
                { 5, 10, -2 },
                { 2, 10, -1 },
                { 16, 10, -2 },
                { -32, 10, -2 },
                { -2, 10, -1 },
                { -58, 10, -2 },
                { 3, 10, -2 },
                { 36, 10, -2 },
                { -6, 10, -2 },
                { -2, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 194189, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 687, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 4, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
            3,
            2,
            1
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "7",
        "1 -0.9",
        "11 0.36",
        "12 0.36",
        "2 -0.9",
        "3 -0.99",
        "4 0.16",
        "6 0.91"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 1, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "5",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 cation",
        "1 3 donor",
        "3 1 2 6 anion"
      }
    }
  },
  count {
    heavy-atom 6,
    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
  }
}