PC-Compounds ::= {
  {
    id {
      id cid 8007
    },
    atoms {
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
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        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
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        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
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        5
      },
      aid2 {
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        15,
        16,
        3,
        4,
        6,
        7,
        5,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        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,
          15,
          16
        },
        conformers {
          {
            x {
              { -24641, 10, -4 },
              { -131, 10, -4 },
              { 12458, 10, -4 },
              { -12762, 10, -4 },
              { 25076, 10, -4 },
              { -143, 10, -4 },
              { 2, 10, -4 },
              { 12461, 10, -4 },
              { 12535, 10, -4 },
              { -12922, 10, -4 },
              { -12958, 10, -4 },
              { 3395, 10, -3 },
              { 25464, 10, -4 },
              { 25544, 10, -4 },
              { -32961, 10, -4 },
              { -24711, 10, -4 }
            },
            y {
              { -3382, 10, -4 },
              { -3523, 10, -4 },
              { 5157, 10, -4 },
              { 5071, 10, -4 },
              { -3323, 10, -4 },
              { -9999, 10, -4 },
              { -10089, 10, -4 },
              { 11782, 10, -4 },
              { 11536, 10, -4 },
              { 11408, 10, -4 },
              { 11645, 10, -4 },
              { 3084, 10, -4 },
              { -9574, 10, -4 },
              { -9861, 10, -4 },
              { 247, 10, -3 },
              { -9353, 10, -4 }
            },
            z {
              { -33, 10, -4 },
              { -48, 10, -4 },
              { -114, 10, -4 },
              { 114, 10, -4 },
              { 82, 10, -4 },
              { -8908, 10, -4 },
              { 8744, 10, -4 },
              { 862, 10, -3 },
              { -9029, 10, -4 },
              { 9049, 10, -4 },
              { -8644, 10, -4 },
              { 19, 10, -4 },
              { 9059, 10, -4 },
              { -8685, 10, -4 },
              { 602, 10, -4 },
              { 8227, 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 "00001F4700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -64888, 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 { 15223, 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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                  "16714656 1 18409449189072328719",
                  "20096714 4 18410012169264756680",
                  "29004967 10 15267347331276372374",
                  "5460574 1 9223232944528805408"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9792, 10, -2 },
                  { 354, 10, -2 },
                  { 78, 10, -2 },
                  { 6, 10, -1 },
                  { 6, 10, -2 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { -46, 10, -2 },
                  { -1, 10, -2 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { -4, 10, -2 },
                  { 1, 10, -2 },
                  { 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 { 161063, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 671, 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,
              8,
              7,
              6,
              4,
              2,
              3,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "4",
          "1 -0.99",
          "15 0.36",
          "16 0.36",
          "4 0.27"
        }
      },
      {
        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 {
          "3",
          "1 1 cation",
          "1 1 donor",
          "1 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
    }
  }
}