PC-Compounds ::= {
  {
    id {
      id cid 54275424
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      element {
        cl,
        o,
        o,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5
      },
      aid2 {
        2,
        4,
        5,
        10,
        5,
        6,
        7,
        8,
        9
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10
        },
        conformers {
          {
            x {
              { -25788, 10, -4 },
              { -11199, 10, -4 },
              { 24093, 10, -4 },
              { 154, 10, -4 },
              { 1274, 10, -3 },
              { 9, 10, -4 },
              { -42, 10, -4 },
              { 13042, 10, -4 },
              { 1313, 10, -3 },
              { 31965, 10, -4 }
            },
            y {
              { 3098, 10, -4 },
              { -5113, 10, -4 },
              { 3564, 10, -4 },
              { 3456, 10, -4 },
              { -5005, 10, -4 },
              { 9994, 10, -4 },
              { 9851, 10, -4 },
              { -11473, 10, -4 },
              { -1141, 10, -3 },
              { -2145, 10, -4 }
            },
            z {
              { -16, 10, -4 },
              { -39, 10, -4 },
              { -56, 10, -4 },
              { 72, 10, -4 },
              { 39, 10, -4 },
              { -8733, 10, -4 },
              { 898, 10, -3 },
              { -8792, 10, -4 },
              { 8913, 10, -4 },
              { -74, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "033C2D6000000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 27563, 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 {
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                  "14390081 3 18273210915235808409",
                  "16714656 1 18412263926181419157",
                  "20096714 4 18410575123381166064",
                  "29004967 10 16515689922355893169",
                  "5460574 1 9223231849364879457"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9303, 10, -2 },
                  { 365, 10, -2 },
                  { 75, 10, -2 },
                  { 59, 10, -2 },
                  { 67, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { -45, 10, -2 },
                  { -1, 10, -2 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 148778, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 666, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
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              9,
              4,
              6,
              8,
              5,
              7,
              2,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "6",
          "1 -0.06",
          "10 0.4",
          "2 -0.22",
          "3 -0.68",
          "4 0.28",
          "5 0.28"
        }
      },
      {
        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 "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "2",
          "1 3 acceptor",
          "1 3 donor"
        }
      }
    },
    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
    }
  }
}