PC-Compounds ::= {
  {
    id {
      id cid 2723630
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
        s,
        s,
        s,
        n,
        n,
        c,
        c,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5
      },
      aid2 {
        6,
        7,
        6,
        7,
        5,
        6,
        8,
        7,
        9
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9
        },
        conformers {
          {
            x {
              { -1, 10, -4 },
              { 28938, 10, -4 },
              { -28937, 10, -4 },
              { 6843, 10, -4 },
              { -6842, 10, -4 },
              { 1259, 10, -3 },
              { -1259, 10, -3 },
              { 11799, 10, -4 },
              { -11798, 10, -4 }
            },
            y {
              { 13209, 10, -4 },
              { 3875, 10, -4 },
              { 3875, 10, -4 },
              { -11455, 10, -4 },
              { -11455, 10, -4 },
              { 976, 10, -4 },
              { 975, 10, -4 },
              { -20288, 10, -4 },
              { -20288, 10, -4 }
            },
            z {
              { -2, 10, -3 },
              { 22, 10, -4 },
              { 2, 10, -3 },
              { -9, 10, -4 },
              { -1, 10, -4 },
              { -6, 10, -4 },
              { -6, 10, -4 },
              { 2, 10, -4 },
              { 14, 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 "00298F2E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 19316, 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 { 26932, 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 {
                  "14325111 11 18410855460138867201",
                  "14390081 3 18272930518311654801",
                  "16714656 1 18410013247322614556",
                  "20096714 4 18410574023827255819",
                  "21040471 1 18410856576819658757",
                  "21293036 1 18411979186939977357",
                  "23235685 24 18410852161593486340",
                  "23402655 69 18195790900875678205",
                  "23552423 10 18118408345378595566",
                  "29004967 10 18186810153506380529",
                  "5460574 1 9295289443239413505"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14564, 10, -2 },
                  { 399, 10, -2 },
                  { 124, 10, -2 },
                  { 63, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { -62, 10, -2 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -5, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 258108, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 967, 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
            }
          }
        }
      }
    },
    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 -0.28",
          "2 -0.38",
          "3 -0.38",
          "4 -0.43",
          "5 -0.43",
          "6 0.58",
          "7 0.58",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        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 { 0, 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 {
          "5",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "5 1 4 5 6 7 rings"
        }
      }
    },
    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 3
    }
  }
}