PC-Compounds ::= {
  {
    id {
      id cid 57204762
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      element {
        s,
        o,
        o,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5
      },
      aid2 {
        2,
        11,
        4,
        5,
        10,
        5,
        6,
        7,
        8,
        9
      },
      order {
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -25745, 10, -4 },
              { -11219, 10, -4 },
              { 24091, 10, -4 },
              { 152, 10, -4 },
              { 12721, 10, -4 },
              { 116, 10, -4 },
              { 65, 10, -4 },
              { 1301, 10, -3 },
              { 13098, 10, -4 },
              { 31951, 10, -4 },
              { -27421, 10, -4 }
            },
            y {
              { -3062, 10, -4 },
              { 5067, 10, -4 },
              { -3536, 10, -4 },
              { -3478, 10, -4 },
              { 5009, 10, -4 },
              { -10023, 10, -4 },
              { -9879, 10, -4 },
              { 11478, 10, -4 },
              { 11414, 10, -4 },
              { 219, 10, -3 },
              { -38, 10, -2 }
            },
            z {
              { 16, 10, -4 },
              { 39, 10, -4 },
              { 57, 10, -4 },
              { -72, 10, -4 },
              { -4, 10, -3 },
              { 8741, 10, -4 },
              { -899, 10, -3 },
              { 8791, 10, -4 },
              { -8914, 10, -4 },
              { 74, 10, -4 },
              { -13269, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0368E01A00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.02.08"
                },
                value fval { -3503, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value fval { 10148, 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 9295289438896960453",
                  "16714656 1 18410575102127882271",
                  "20096714 4 18410856602726800968",
                  "29004967 10 14764352655916897207",
                  "5460574 1 9223234043855803873"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.02.08"
                },
                value fvec {
                  { 9501, 10, -2 },
                  { 372, 10, -2 },
                  { 76, 10, -2 },
                  { 6, 10, -1 },
                  { 56, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { -44, 10, -2 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 8, 10, -2 },
                  { -1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value fval { 152, 10, 0 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.02.08"
                },
                value fval { 681, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              8,
              7,
              4,
              9,
              6,
              5,
              2,
              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 {
          "7",
          "1 -0.17",
          "10 0.4",
          "11 0.18",
          "2 -0.29",
          "3 -0.68",
          "4 0.28",
          "5 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.02.08"
        },
        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 {
          "2",
          "1 3 acceptor",
          "1 3 donor"
        }
      }
    },
    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 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}