PC-Compounds ::= {
  {
    id {
      id cid 5976
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        n,
        n,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4
      },
      aid2 {
        2,
        3,
        4,
        11,
        12,
        5,
        6,
        7,
        8,
        9,
        10
      },
      order {
        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
        },
        conformers {
          {
            x {
              { 3, 10, -3 },
              { -1356, 10, -4 },
              { 1265, 10, -3 },
              { -11324, 10, -4 },
              { 13201, 10, -4 },
              { 14001, 10, -4 },
              { 21149, 10, -4 },
              { -10733, 10, -4 },
              { -11843, 10, -4 },
              { -20757, 10, -4 },
              { 6138, 10, -4 },
              { -347, 10, -4 }
            },
            y {
              { -26, 10, -4 },
              { 13409, 10, -4 },
              { -5563, 10, -4 },
              { -782, 10, -3 },
              { -5807, 10, -4 },
              { -15787, 10, -4 },
              { 269, 10, -4 },
              { -18124, 10, -4 },
              { -8138, 10, -4 },
              { -3686, 10, -4 },
              { 1919, 10, -3 },
              { 13631, 10, -4 }
            },
            z {
              { 3662, 10, -4 },
              { -1214, 10, -4 },
              { -123, 10, -3 },
              { -1218, 10, -4 },
              { -12182, 10, -4 },
              { 2478, 10, -4 },
              { 2508, 10, -4 },
              { 2467, 10, -4 },
              { -12171, 10, -4 },
              { 2543, 10, -4 },
              { 2569, 10, -4 },
              { -11358, 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 "0000175800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 61824, 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 {
                  "139733 1 8718835283652916534",
                  "20096714 4 17111845423484021013",
                  "21015797 1 9798817398765261506",
                  "5943 1 10858643709120090430"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 7236, 10, -2 },
                  { 14, 10, -1 },
                  { 121, 10, -2 },
                  { 61, 10, -2 },
                  { 4, 10, -2 },
                  { 43, 10, -2 },
                  { -1, 10, -2 },
                  { -51, 10, -2 },
                  { -8, 10, -2 },
                  { -3, 10, -2 },
                  { -8, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 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 { 115936, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 528, 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 {
          "6",
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          "11 0.36",
          "12 0.36",
          "2 -0.72",
          "3 0.27",
          "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 { 0, 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",
          "1 2 donor"
        }
      }
    },
    count {
      heavy-atom 4,
      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
    }
  }
}