PC-Compounds ::= {
  {
    id {
      id cid 7673
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
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      },
      aid2 {
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        5,
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      },
      order {
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        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 33701, 10, -4 },
              { 14449, 10, -4 },
              { 1314, 10, -4 },
              { -5236, 10, -4 },
              { -5233, 10, -4 },
              { -18334, 10, -4 },
              { -18331, 10, -4 },
              { -24882, 10, -4 },
              { 22552, 10, -4 },
              { -243, 10, -4 },
              { -237, 10, -4 },
              { -23437, 10, -4 },
              { -23431, 10, -4 },
              { -35081, 10, -4 }
            },
            y {
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              { 5, 10, -4 },
              { 2, 10, -4 },
              { 12081, 10, -4 },
              { -12079, 10, -4 },
              { 12078, 10, -4 },
              { -12081, 10, -4 },
              { -3, 10, -4 },
              { -1, 10, -4 },
              { 21558, 10, -4 },
              { -21554, 10, -4 },
              { 21482, 10, -4 },
              { -21488, 10, -4 },
              { -5, 10, -4 }
            },
            z {
              { 10408, 10, -4 },
              { -957, 10, -3 },
              { -4773, 10, -4 },
              { -2372, 10, -4 },
              { -2376, 10, -4 },
              { 2426, 10, -4 },
              { 2421, 10, -4 },
              { 4822, 10, -4 },
              { -986, 10, -4 },
              { -4221, 10, -4 },
              { -4228, 10, -4 },
              { 4291, 10, -4 },
              { 4283, 10, -4 },
              { 8555, 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 "00001DF900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 212546, 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 { 15227, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "16945 1 18410586084369710207",
                  "20645464 45 17918275337848921318",
                  "20653085 51 14548475578027516505",
                  "20871998 184 18201161069340189479",
                  "21040471 1 18194138329849269413",
                  "23552423 10 17681848627964840573",
                  "2748010 2 18049177566013475461",
                  "29004967 10 16845304816633752367",
                  "369184 2 18412538812509414722",
                  "5084963 1 18199207116854723878"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 127, 10, -2 },
                  { 91, 10, -2 },
                  { 335, 10, -2 },
                  { 0, 10, 0 },
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                  { 0, 10, 0 },
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                  { 41, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 373631, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 108, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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              release "2009.12.11"
            },
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          },
          {
            urn {
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              release "2010.05.05"
            },
            value ivec {
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        }
      }
    },
    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 0.15",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "2 -0.48",
          "3 0.18",
          "4 -0.15",
          "5 -0.15",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
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        }
      },
      {
        urn {
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          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 {
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          "1 1 acceptor",
          "1 2 acceptor",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      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
    }
  }
}