PC-Compound ::= {
  id {
    id cid 439194
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6
    },
    aid2 {
      5,
      11,
      6,
      12,
      7,
      13,
      7,
      6,
      7,
      8,
      9,
      10
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 1,
      top 7,
      bottom 6,
      below 8,
      parity counterclockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      conformers {
        {
          x {
            { 6542, 10, -4 },
            { 16741, 10, -4 },
            { -14372, 10, -4 },
            { -15884, 10, -4 },
            { 2845, 10, -4 },
            { 14208, 10, -4 },
            { -10081, 10, -4 },
            { 908, 10, -4 },
            { 234, 10, -2 },
            { 11802, 10, -4 },
            { 9101, 10, -4 },
            { 2408, 10, -3 },
            { -22672, 10, -4 }
          },
          y {
            { 16481, 10, -4 },
            { -6895, 10, -4 },
            { -12546, 10, -4 },
            { 6161, 10, -4 },
            { 3492, 10, -4 },
            { -6267, 10, -4 },
            { -425, 10, -4 },
            { 4167, 10, -4 },
            { -2843, 10, -4 },
            { -16338, 10, -4 },
            { 15842, 10, -4 },
            { -13145, 10, -4 },
            { -15296, 10, -4 }
          },
          z {
            { 2544, 10, -4 },
            { -9813, 10, -4 },
            { 4446, 10, -4 },
            { -8404, 10, -4 },
            { 6938, 10, -4 },
            { 4181, 10, -4 },
            { 108, 10, -4 },
            { 17694, 10, -4 },
            { 9044, 10, -4 },
            { 7721, 10, -4 },
            { -6819, 10, -4 },
            { -11101, 10, -4 },
            { 1, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0006B39A00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2983, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 35592, 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 {
                "137420 1 15465876336256603152",
                "139733 1 11386378036128525042",
                "20096714 4 14346082966581101254",
                "21040471 1 17897990361839058649",
                "24536 1 18202558514290476649",
                "29004967 10 18131354111274391162",
                "5943 1 16101896087158729113"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 12058, 10, -2 },
                { 204, 10, -2 },
                { 127, 10, -2 },
                { 9, 10, -1 },
                { 1, 10, -2 },
                { 28, 10, -2 },
                { 11, 10, -2 },
                { -46, 10, -2 },
                { 4, 10, -1 },
                { 0, 10, 0 },
                { -12, 10, -2 },
                { -11, 10, -2 },
                { -5, 10, -2 },
                { 31, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 223579, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 756, 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 {
            1,
            8,
            5,
            9,
            3,
            7,
            2,
            6,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "10",
        "1 -0.68",
        "11 0.4",
        "12 0.4",
        "13 0.5",
        "2 -0.68",
        "3 -0.65",
        "4 -0.57",
        "5 0.34",
        "6 0.28",
        "7 0.66"
      }
    },
    {
      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 { 2, 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 {
        "7",
        "1 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 4 acceptor",
        "3 3 4 7 anion"
      }
    }
  },
  count {
    heavy-atom 7,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}