PC-Compounds ::= {
  {
    id {
      id cid 1133
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
        s,
        o,
        o,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4
      },
      aid2 {
        4,
        8,
        5,
        9,
        5,
        5,
        6,
        7
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9
        },
        conformers {
          {
            x {
              { 21334, 10, -4 },
              { -16827, 10, -4 },
              { -5332, 10, -4 },
              { 6402, 10, -4 },
              { -5577, 10, -4 },
              { 5596, 10, -4 },
              { 6902, 10, -4 },
              { 29982, 10, -4 },
              { -24588, 10, -4 }
            },
            y {
              { 756, 10, -4 },
              { -6429, 10, -4 },
              { 12954, 10, -4 },
              { -8, 10, -1 },
              { 719, 10, -4 },
              { -1715, 10, -3 },
              { -10549, 10, -4 },
              { -8993, 10, -4 },
              { -622, 10, -4 }
            },
            z {
              { 218, 10, -3 },
              { 2085, 10, -4 },
              { -87, 10, -3 },
              { -292, 10, -3 },
              { -474, 10, -4 },
              { 3014, 10, -4 },
              { -13536, 10, -4 },
              { -988, 10, -4 },
              { 3594, 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 "0000046D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 45194, 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 { 15281, 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 10015593791335324075",
                  "16714656 1 18342462594554771606",
                  "20096714 4 18124312697176348040",
                  "21015797 1 9583217436545194799",
                  "21040471 1 17904766578876016772",
                  "24536 1 18267010666340460062",
                  "29004967 10 18335427914570024387",
                  "5460574 1 9079122159042432258",
                  "5943 1 14962203867913515985"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9501, 10, -2 },
                  { 236, 10, -2 },
                  { 106, 10, -2 },
                  { 63, 10, -2 },
                  { 85, 10, -2 },
                  { 19, 10, -2 },
                  { 0, 10, 0 },
                  { -12, 10, -2 },
                  { 29, 10, -2 },
                  { -17, 10, -2 },
                  { -5, 10, -2 },
                  { 9, 10, -2 },
                  { -3, 10, -2 },
                  { 1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 160389, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 655, 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,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 -0.41",
          "2 -0.65",
          "3 -0.57",
          "4 0.29",
          "5 0.66",
          "8 0.18",
          "9 0.5"
        }
      },
      {
        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 "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "3",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 5 anion"
        }
      }
    },
    count {
      heavy-atom 5,
      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 1
    }
  }
}