PC-Compounds ::= {
  {
    id {
      id cid 1678
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
        8,
        13,
        8,
        5,
        5,
        7,
        7,
        8,
        9,
        10,
        11,
        12
      },
      order {
        single,
        single,
        double,
        single,
        double,
        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,
          13
        },
        conformers {
          {
            x {
              { -27665, 10, -4 },
              { -22426, 10, -4 },
              { 2459, 10, -3 },
              { 24176, 10, -4 },
              { 19149, 10, -4 },
              { -4559, 10, -4 },
              { 5629, 10, -4 },
              { -18894, 10, -4 },
              { -3092, 10, -4 },
              { -3306, 10, -4 },
              { 4682, 10, -4 },
              { 4781, 10, -4 },
              { -36977, 10, -4 }
            },
            y {
              { -9903, 10, -4 },
              { 11334, 10, -4 },
              { 2636, 10, -4 },
              { -6078, 10, -4 },
              { 501, 10, -4 },
              { -4582, 10, -4 },
              { 5993, 10, -4 },
              { 99, 10, -4 },
              { -7589, 10, -4 },
              { -13461, 10, -4 },
              { 15039, 10, -4 },
              { 8845, 10, -4 },
              { -6964, 10, -4 }
            },
            z {
              { 2886, 10, -4 },
              { -3199, 10, -4 },
              { 1074, 10, -3 },
              { -9493, 10, -4 },
              { -226, 10, -4 },
              { 1531, 10, -4 },
              { -2345, 10, -4 },
              { 105, 10, -4 },
              { 11977, 10, -4 },
              { -4787, 10, -4 },
              { 3755, 10, -4 },
              { -12884, 10, -4 },
              { 1938, 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 "0000068E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 59689, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30586, 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 18339354266429584033",
                  "12932741 1 18202563960208891500",
                  "12932764 1 17203610393181121708",
                  "14390081 3 18271518715469767617",
                  "23552423 10 17459187387069857858",
                  "29004967 10 17846499244351721088",
                  "5460574 1 9367351430960183553"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 13618, 10, -2 },
                  { 424, 10, -2 },
                  { 93, 10, -2 },
                  { 8, 10, -1 },
                  { 5, 10, -2 },
                  { 7, 10, -2 },
                  { 4, 10, -2 },
                  { -41, 10, -2 },
                  { 14, 10, -2 },
                  { -52, 10, -2 },
                  { -5, 10, -2 },
                  { 54, 10, -2 },
                  { -3, 10, -2 },
                  { 32, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 253995, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 853, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              9,
              5,
              3,
              2,
              8,
              6,
              7
            }
          }
        }
      }
    },
    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 -0.65",
          "13 0.5",
          "2 -0.57",
          "3 -0.52",
          "4 -0.52",
          "5 0.8",
          "6 0.06",
          "7 0.24",
          "8 0.66"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 anion",
          "1 4 acceptor",
          "3 1 2 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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 2
    }
  }
}