PC-Compound ::= {
  id {
    id cid 18430
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10
    },
    element {
      br,
      o,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5
    },
    aid2 {
      5,
      3,
      4,
      4,
      5,
      6,
      7,
      8,
      9,
      10
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 2,
      top 4,
      bottom 5,
      below 6,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      conformers {
        {
          x {
            { -24816, 10, -4 },
            { 12304, 10, -4 },
            { 3312, 10, -4 },
            { 17206, 10, -4 },
            { -8006, 10, -4 },
            { 817, 10, -4 },
            { 18859, 10, -4 },
            { 24346, 10, -4 },
            { -679, 10, -3 },
            { -9132, 10, -4 }
          },
          y {
            { 2332, 10, -4 },
            { 8191, 10, -4 },
            { -55, 10, -3 },
            { -4796, 10, -4 },
            { -5175, 10, -4 },
            { 1159, 10, -4 },
            { -11899, 10, -4 },
            { -5363, 10, -4 },
            { -2095, 10, -4 },
            { -16038, 10, -4 }
          },
          z {
            { -1645, 10, -4 },
            { 243, 10, -3 },
            { -426, 10, -3 },
            { -1142, 10, -4 },
            { 4616, 10, -4 },
            { -14635, 10, -4 },
            { 6855, 10, -4 },
            { -9256, 10, -4 },
            { 1504, 10, -3 },
            { 4093, 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 "000047FE00000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 62482, 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 { 10148, 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 8646477501634392446",
                "16714656 1 16877949308446664559",
                "20096714 4 18410856594173653241",
                "21040471 1 17821730541691826747",
                "24536 1 17459191948488402919",
                "29004967 10 18201722825234309642",
                "5460574 1 10087641494306142983"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 10297, 10, -2 },
                { 313, 10, -2 },
                { 83, 10, -2 },
                { 72, 10, -2 },
                { 144, 10, -2 },
                { 2, 10, -2 },
                { 2, 10, -2 },
                { 19, 10, -2 },
                { 16, 10, -2 },
                { -5, 10, -2 },
                { -5, 10, -2 },
                { 7, 10, -2 },
                { -1, 10, -2 },
                { 12, 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 { 174304, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 725, 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 {
            2,
            6,
            1,
            5,
            4,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "8",
        "1 -0.23",
        "2 -0.3",
        "3 -0.05",
        "4 -0.05",
        "5 0.32",
        "6 0.1",
        "7 0.1",
        "8 0.1"
      }
    },
    {
      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 { 16, 10, -1 }
    },
    {
      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 {
        "2",
        "1 1 hydrophobe",
        "1 2 acceptor"
      }
    }
  },
  count {
    heavy-atom 5,
    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
  }
}