PC-Compounds ::= {
  {
    id {
      id cid 7844
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4
      },
      aid2 {
        2,
        3,
        5,
        6,
        7,
        8,
        9,
        4,
        10,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { 6535, 10, -4 },
              { 16682, 10, -4 },
              { -6714, 10, -4 },
              { -16504, 10, -4 },
              { 5393, 10, -4 },
              { 10214, 10, -4 },
              { 26313, 10, -4 },
              { 13411, 10, -4 },
              { 18267, 10, -4 },
              { -8252, 10, -4 },
              { -25832, 10, -4 },
              { -15384, 10, -4 }
            },
            y {
              { 5821, 10, -4 },
              { -4971, 10, -4 },
              { 3152, 10, -4 },
              { -4002, 10, -4 },
              { 6385, 10, -4 },
              { 15611, 10, -4 },
              { -2725, 10, -4 },
              { -148, 10, -2 },
              { -5611, 10, -4 },
              { 7131, 10, -4 },
              { -5681, 10, -4 },
              { -8286, 10, -4 }
            },
            z {
              { -2692, 10, -4 },
              { 749, 10, -4 },
              { 3797, 10, -4 },
              { -1854, 10, -4 },
              { -13584, 10, -4 },
              { 578, 10, -4 },
              { -3946, 10, -4 },
              { -2809, 10, -4 },
              { 11567, 10, -4 },
              { 13793, 10, -4 },
              { 3414, 10, -4 },
              { -11753, 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 "00001EA400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -10168, 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 { 10149, 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 9079114457770366658",
                  "20096714 4 8862941679993884614",
                  "21015797 1 9151174220751084785",
                  "5460574 1 9295292741700326882",
                  "5943 1 15448554844673570904"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 8232, 10, -2 },
                  { 221, 10, -2 },
                  { 83, 10, -2 },
                  { 68, 10, -2 },
                  { 3, 10, -2 },
                  { 1, 10, -2 },
                  { 1, 10, -2 },
                  { -52, 10, -2 },
                  { -6, 10, -2 },
                  { 8, 10, -2 },
                  { -2, 10, -2 },
                  { -2, 10, -2 },
                  { 2, 10, -2 },
                  { -9, 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 { 135413, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 574, 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,
              3,
              2
            }
          }
        }
      }
    },
    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",
          "1 0.14",
          "10 0.15",
          "11 0.15",
          "12 0.15",
          "3 -0.29",
          "4 -0.3"
        }
      },
      {
        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 { 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 {
          "2",
          "1 2 hydrophobe",
          "1 4 hydrophobe"
        }
      }
    },
    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
    }
  }
}