PC-Compounds ::= {
  {
    id {
      id cid 24413
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        5,
        6
      },
      aid2 {
        3,
        5,
        7,
        8,
        4,
        6,
        9,
        10,
        4,
        11,
        12
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        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 {
              { 20105, 10, -4 },
              { -20104, 10, -4 },
              { 5078, 10, -4 },
              { -5078, 10, -4 },
              { 29621, 10, -4 },
              { -2962, 10, -3 },
              { 21678, 10, -4 },
              { 226, 10, -2 },
              { -21668, 10, -4 },
              { -22612, 10, -4 },
              { 26955, 10, -4 },
              { -27438, 10, -4 }
            },
            y {
              { -5, 10, -4 },
              { 5, 10, -4 },
              { -491, 10, -4 },
              { 491, 10, -4 },
              { 497, 10, -4 },
              { -488, 10, -4 },
              { 12584, 10, -4 },
              { -126, 10, -2 },
              { -12589, 10, -4 },
              { 12596, 10, -4 },
              { 7045, 10, -4 },
              { 6089, 10, -4 }
            },
            z {
              { 1202, 10, -4 },
              { -1203, 10, -4 },
              { -5176, 10, -4 },
              { 5176, 10, -4 },
              { -12023, 10, -4 },
              { 12024, 10, -4 },
              { 8232, 10, -4 },
              { 7957, 10, -4 },
              { -8232, 10, -4 },
              { -7956, 10, -4 },
              { -18895, 10, -4 },
              { 19039, 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 "00005F5D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 7359, 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 { 40717, 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 {
                  "12932741 1 18059851783403649756",
                  "12932764 1 18410855464423129094",
                  "14390081 3 18335693953365779181",
                  "15310529 11 18040722450075735447",
                  "23235687 12 18131629001934238145",
                  "3248919 1 17168134641868142864",
                  "369184 2 18411692193151655339",
                  "8030462 33 18113893862161464455"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16654, 10, -2 },
                  { 506, 10, -2 },
                  { 111, 10, -2 },
                  { 109, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 292633, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1091, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 1.67",
          "10 -0.65",
          "11 0.5",
          "12 0.5",
          "2 1.67",
          "3 -0.18",
          "4 -0.18",
          "5 -0.68",
          "6 -0.68",
          "7 -0.65",
          "8 -0.65",
          "9 -0.65"
        }
      },
      {
        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 {
          "8",
          "1 10 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 1 5 7 8 anion",
          "4 2 6 9 10 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}