PC-Compounds ::= {
  {
    id {
      id cid 98
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      element {
        s,
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6
      },
      aid2 {
        5,
        10,
        6,
        7,
        11,
        7,
        6,
        8,
        9,
        7
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11
        },
        conformers {
          {
            x {
              { 29238, 10, -4 },
              { 3785, 10, -4 },
              { -20521, 10, -4 },
              { -15043, 10, -4 },
              { 12675, 10, -4 },
              { 2055, 10, -4 },
              { -12189, 10, -4 },
              { 11498, 10, -4 },
              { 116, 10, -2 },
              { 28256, 10, -4 },
              { -29939, 10, -4 }
            },
            y {
              { -919, 10, -4 },
              { 14622, 10, -4 },
              { 8232, 10, -4 },
              { -14048, 10, -4 },
              { -8163, 10, -4 },
              { 2524, 10, -4 },
              { -2249, 10, -4 },
              { -14546, 10, -4 },
              { -14149, 10, -4 },
              { 5688, 10, -4 },
              { 5496, 10, -4 }
            },
            z {
              { 91, 10, -4 },
              { 107, 10, -4 },
              { -56, 10, -4 },
              { 208, 10, -4 },
              { -204, 10, -4 },
              { -2, 10, -3 },
              { -126, 10, -4 },
              { 8595, 10, -4 },
              { -929, 10, -3 },
              { -1154, 10, -3 },
              { 122, 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 "0000006200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 92, 10, -1 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20368, 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 {
                  "10857977 72 18341037623274609338",
                  "139733 1 9223232944491914630",
                  "14390081 3 18273208686437756704",
                  "16714656 1 18338518534444648244",
                  "21040471 1 18266459802134937261",
                  "23552423 10 18260271815566995646",
                  "29004967 10 18341617027094825586",
                  "5460574 1 9223227451292046566"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 1303, 10, -1 },
                  { 338, 10, -2 },
                  { 125, 10, -2 },
                  { 59, 10, -2 },
                  { 172, 10, -2 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { -18, 10, -2 },
                  { 1, 10, -2 },
                  { -34, 10, -2 },
                  { 1, 10, -2 },
                  { 9, 10, -2 },
                  { -1, 10, -2 },
                  { 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 { 237081, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 838, 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,
              4,
              3,
              5,
              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 {
          "9",
          "1 -0.41",
          "10 0.18",
          "11 0.5",
          "2 -0.57",
          "3 -0.65",
          "4 -0.57",
          "5 0.29",
          "6 0.51",
          "7 0.72"
        }
      },
      {
        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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 7 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 5
    }
  }
}