PC-Compounds ::= {
  {
    id {
      id cid 11804671
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
        o,
        o,
        o,
        c,
        c,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 8,
          value 2
        },
        {
          aid 9,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4
      },
      aid2 {
        4,
        8,
        5,
        9,
        5,
        5,
        6,
        7
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9
        },
        conformers {
          {
            x {
              { 18875, 10, -4 },
              { -15951, 10, -4 },
              { -5452, 10, -4 },
              { 7522, 10, -4 },
              { -4994, 10, -4 },
              { 7772, 10, -4 },
              { 7837, 10, -4 },
              { 18941, 10, -4 },
              { -24274, 10, -4 }
            },
            y {
              { 894, 10, -4 },
              { -7195, 10, -4 },
              { 13018, 10, -4 },
              { -7526, 10, -4 },
              { 809, 10, -4 },
              { -14047, 10, -4 },
              { -13486, 10, -4 },
              { 5503, 10, -4 },
              { -2004, 10, -4 }
            },
            z {
              { -99, 10, -4 },
              { -8, 10, -3 },
              { 31, 10, -4 },
              { 121, 10, -4 },
              { 28, 10, -4 },
              { -8652, 10, -4 },
              { 9278, 10, -4 },
              { -8663, 10, -4 },
              { -151, 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 "00B41FFF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -12886, 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 { 25434, 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 9223241744853614819",
                  "16714656 1 18270970140792900662",
                  "20096714 4 17977668602175837248",
                  "21015797 1 9655277246744055891",
                  "5943 1 12834486475463894461"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 8529, 10, -2 },
                  { 186, 10, -2 },
                  { 107, 10, -2 },
                  { 55, 10, -2 },
                  { 49, 10, -2 },
                  { 2, 10, -1 },
                  { 0, 10, 0 },
                  { -2, 10, -1 },
                  { -1, 10, -2 },
                  { -24, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { -2, 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 { 151932, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 555, 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 {
          "7",
          "1 -0.68",
          "2 -0.65",
          "3 -0.57",
          "4 0.34",
          "5 0.66",
          "8 0.4",
          "9 0.5"
        }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 5 anion"
        }
      }
    },
    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 2,
      covalent-unit 1,
      tautomers 1
    }
  }
}