PC-Compounds ::= {
  {
    id {
      id cid 10554
    },
    atoms {
      aid {
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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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
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        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        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,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 19355, 10, -4 },
              { -6544, 10, -4 },
              { 8296, 10, -4 },
              { -9978, 10, -4 },
              { -11129, 10, -4 },
              { -12242, 10, -4 },
              { 10408, 10, -4 },
              { 10925, 10, -4 },
              { -20818, 10, -4 },
              { -6608, 10, -4 },
              { -5415, 10, -4 },
              { -21961, 10, -4 },
              { -8817, 10, -4 },
              { -6333, 10, -4 }
            },
            y {
              { 36, 10, -4 },
              { -2, 10, -3 },
              { -818, 10, -4 },
              { 12954, 10, -4 },
              { -12151, 10, -4 },
              { -69, 10, -4 },
              { -10169, 10, -4 },
              { 7446, 10, -4 },
              { 1384, 10, -3 },
              { 21667, 10, -4 },
              { 13396, 10, -4 },
              { -11833, 10, -4 },
              { -21458, 10, -4 },
              { -12536, 10, -4 }
            },
            z {
              { 5749, 10, -4 },
              { -4339, 10, -4 },
              { -8176, 10, -4 },
              { 2997, 10, -4 },
              { 3769, 10, -4 },
              { -13726, 10, -4 },
              { -1346, 10, -3 },
              { -14858, 10, -4 },
              { 4315, 10, -4 },
              { -2717, 10, -4 },
              { 12937, 10, -4 },
              { 5367, 10, -4 },
              { -1518, 10, -4 },
              { 13602, 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 "0000293A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 19292, 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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                  "20096714 4 17699566944197858344",
                  "21015797 1 10158320206173313245",
                  "21040471 1 18121512258045209989",
                  "24536 1 18411419501288152156",
                  "5943 1 14097362565831709823"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 10477, 10, -2 },
                  { 208, 10, -2 },
                  { 125, 10, -2 },
                  { 91, 10, -2 },
                  { 106, 10, -2 },
                  { 7, 10, -2 },
                  { -7, 10, -2 },
                  { -5, 10, -2 },
                  { 44, 10, -2 },
                  { -65, 10, -2 },
                  { 22, 10, -2 },
                  { 16, 10, -2 },
                  { -2, 10, -2 },
                  { 4, 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 { 169261, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 741, 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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        }
      },
      {
        urn {
          label "Count",
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          datatype double,
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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 {
          "1",
          "3 2 4 5 hydrophobe"
        }
      }
    },
    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
    }
  }
}