PC-Compounds ::= {
  {
    id {
      id cid 123834
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
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        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6
      },
      aid2 {
        5,
        7,
        6,
        7,
        7,
        5,
        6,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { 3273, 10, -4 },
              { 3271, 10, -4 },
              { 22592, 10, -4 },
              { -17483, 10, -4 },
              { -11018, 10, -4 },
              { -11016, 10, -4 },
              { 1038, 10, -3 },
              { -28308, 10, -4 },
              { -15526, 10, -4 },
              { -14586, 10, -4 },
              { -13233, 10, -4 },
              { -13222, 10, -4 },
              { -14591, 10, -4 }
            },
            y {
              { -11647, 10, -4 },
              { 11647, 10, -4 },
              { 0, 10, 0 },
              { 2, 10, -4 },
              { -12096, 10, -4 },
              { 12094, 10, -4 },
              { 0, 10, 0 },
              { 2, 10, -4 },
              { 5, 10, -4 },
              { -21229, 10, -4 },
              { -12898, 10, -4 },
              { 12883, 10, -4 },
              { 21231, 10, -4 }
            },
            z {
              { -561, 10, -4 },
              { -554, 10, -4 },
              { 122, 10, -3 },
              { 4091, 10, -4 },
              { -2126, 10, -4 },
              { -2134, 10, -4 },
              { 64, 10, -4 },
              { 2517, 10, -4 },
              { 14879, 10, -4 },
              { 2734, 10, -4 },
              { -12823, 10, -4 },
              { -12834, 10, -4 },
              { 2714, 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 "0001E3BA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 143785, 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 { 5074, 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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                  "18185500 45 17907014328487952199",
                  "20096714 4 18339925913549348267",
                  "21040471 1 18266741272822046341",
                  "23552423 10 18260554390039548854",
                  "29004967 10 17968386713892421809"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12645, 10, -2 },
                  { 224, 10, -2 },
                  { 137, 10, -2 },
                  { 62, 10, -2 },
                  { 76, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -1 },
                  { -36, 10, -2 },
                  { 12, 10, -2 },
                  { -1, 10, -1 },
                  { 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 { 247797, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 737, 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
            }
          }
        }
      }
    },
    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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          "2 -0.43",
          "3 -0.57",
          "5 0.28",
          "6 0.28",
          "7 0.87"
        }
      },
      {
        urn {
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          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 {
          "1",
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        }
      }
    },
    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 1
    }
  }
}