PC-Compounds ::= {
  {
    id {
      id cid 70684
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      element {
        br,
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6
      },
      aid2 {
        5,
        7,
        10,
        6,
        7,
        6,
        8,
        9,
        7
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10
        },
        conformers {
          {
            x {
              { 3, 10, 0 },
              { -2044, 10, -3 },
              { 3999, 10, -4 },
              { -15492, 10, -4 },
              { 12295, 10, -4 },
              { 1994, 10, -4 },
              { -12356, 10, -4 },
              { 11405, 10, -4 },
              { 11542, 10, -4 },
              { -29921, 10, -4 }
            },
            y {
              { -719, 10, -4 },
              { 8568, 10, -4 },
              { 14375, 10, -4 },
              { -13835, 10, -4 },
              { -8605, 10, -4 },
              { 2324, 10, -4 },
              { -2107, 10, -4 },
              { -14683, 10, -4 },
              { -1469, 10, -3 },
              { 6053, 10, -4 }
            },
            z {
              { 148, 10, -4 },
              { 185, 10, -4 },
              { -223, 10, -4 },
              { -157, 10, -4 },
              { -1, 10, -3 },
              { -95, 10, -4 },
              { 153, 10, -4 },
              { 9014, 10, -4 },
              { -9043, 10, -4 },
              { 108, 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 "0001141C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 92446, 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 { 25442, 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 {
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                  "14390081 3 18273209781659678944",
                  "16714656 1 18338800013753229972",
                  "21040471 1 18266741277101072421",
                  "23552423 10 18260270716065910862",
                  "29004967 10 18412831291419288538",
                  "5460574 1 9223228546566735818"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13239, 10, -2 },
                  { 355, 10, -2 },
                  { 125, 10, -2 },
                  { 6, 10, -1 },
                  { 194, 10, -2 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { -14, 10, -2 },
                  { 3, 10, -2 },
                  { -34, 10, -2 },
                  { -1, 10, -2 },
                  { 12, 10, -2 },
                  { -1, 10, -2 },
                  { -1, 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 { 238022, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 868, 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 {
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              5,
              3,
              2,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "10 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 0.29",
          "6 0.51",
          "7 0.72"
        }
      },
      {
        urn {
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          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 "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 2 4 7 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      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 2
    }
  }
}