PC-Compounds ::= {
  {
    id {
      id cid 82157
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        6
      },
      aid2 {
        2,
        3,
        4,
        5,
        7,
        8,
        7
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8
        },
        conformers {
          {
            x {
              { -9114, 10, -4 },
              { 573, 10, -3 },
              { -19353, 10, -4 },
              { -10558, 10, -4 },
              { -11145, 10, -4 },
              { 28178, 10, -4 },
              { 16263, 10, -4 },
              { -17103, 10, -4 }
            },
            y {
              { 802, 10, -4 },
              { -5504, 10, -4 },
              { -10238, 10, -4 },
              { 13107, 10, -4 },
              { 863, 10, -4 },
              { -2272, 10, -4 },
              { 3242, 10, -4 },
              { -13356, 10, -4 }
            },
            z {
              { -406, 10, -4 },
              { 2418, 10, -4 },
              { 5913, 10, -4 },
              { 7162, 10, -4 },
              { -14777, 10, -4 },
              { 1078, 10, -4 },
              { -1388, 10, -4 },
              { 14992, 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 "000140ED00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 20131, 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 { 20356, 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 {
                  "16714656 1 17131833166071089477",
                  "20096714 4 18056483854765479200",
                  "24536 1 18338508647503831378",
                  "29004967 10 18201162147334405794",
                  "5460574 1 10663825169837661474",
                  "5943 1 17245032329489658621"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11358, 10, -2 },
                  { 294, 10, -2 },
                  { 96, 10, -2 },
                  { 94, 10, -2 },
                  { 246, 10, -2 },
                  { 1, 10, -1 },
                  { -33, 10, -2 },
                  { -44, 10, -2 },
                  { 21, 10, -2 },
                  { -44, 10, -2 },
                  { 25, 10, -2 },
                  { -46, 10, -2 },
                  { 1, 10, -1 },
                  { 1, 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 { 194999, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 76, 10, 0 }
              }
            }
          }
        },
        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,
              4,
              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 1.67",
          "3 -0.68",
          "4 -0.65",
          "5 -0.65",
          "6 -0.3",
          "7 0.12",
          "8 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 { 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 {
          "4",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "4 1 3 4 5 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}