PC-Compounds ::= {
  {
    id {
      id cid 7866
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        s,
        o,
        o,
        o,
        o,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
        2,
        4,
        5,
        6,
        12,
        7,
        13,
        7,
        8,
        9,
        10,
        11
      },
      order {
        single,
        double,
        double,
        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,
          12,
          13
        },
        conformers {
          {
            x {
              { -8077, 10, -4 },
              { -20753, 10, -4 },
              { 22003, 10, -4 },
              { -9524, 10, -4 },
              { -5898, 10, -4 },
              { 4433, 10, -4 },
              { 17817, 10, -4 },
              { 5086, 10, -4 },
              { 1203, 10, -4 },
              { 25404, 10, -4 },
              { 172, 10, -2 },
              { -23546, 10, -4 },
              { 306, 10, -2 }
            },
            y {
              { -1345, 10, -4 },
              { 5026, 10, -4 },
              { -6529, 10, -4 },
              { 165, 10, -3 },
              { -14899, 10, -4 },
              { 9105, 10, -4 },
              { 6991, 10, -4 },
              { 671, 10, -3 },
              { 19486, 10, -4 },
              { 13439, 10, -4 },
              { 9316, 10, -4 },
              { 14022, 10, -4 },
              { -7317, 10, -4 }
            },
            z {
              { 972, 10, -4 },
              { -7073, 10, -4 },
              { -393, 10, -4 },
              { 15097, 10, -4 },
              { -3739, 10, -4 },
              { -5833, 10, -4 },
              { 97, 10, -3 },
              { -16495, 10, -4 },
              { -4616, 10, -4 },
              { -3572, 10, -4 },
              { 1165, 10, -3 },
              { -4155, 10, -4 },
              { 408, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00001EBA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 30791, 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 { 30502, 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 18113894918802625148",
                  "20096714 4 17968087638145130181",
                  "21040471 1 18408599270910784196",
                  "24536 1 17417269734795429268",
                  "29004967 10 17822020847306005288",
                  "5943 1 16308725571921264747"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12443, 10, -2 },
                  { 249, 10, -2 },
                  { 113, 10, -2 },
                  { 97, 10, -2 },
                  { 73, 10, -2 },
                  { 2, 10, -1 },
                  { -35, 10, -2 },
                  { -9, 10, -2 },
                  { 14, 10, -2 },
                  { 3, 10, -2 },
                  { 23, 10, -2 },
                  { -36, 10, -2 },
                  { -2, 10, -2 },
                  { 7, 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 { 215804, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 824, 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,
              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 {
          "9",
          "1 1.38",
          "12 0.5",
          "13 0.4",
          "2 -0.68",
          "3 -0.68",
          "4 -0.65",
          "5 -0.65",
          "6 0.11",
          "7 0.28"
        }
      },
      {
        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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "4 1 2 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
    }
  }
}