PC-Compounds ::= {
  {
    id {
      id cid 1196
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7
      },
      aid2 {
        8,
        15,
        8,
        5,
        7,
        5,
        6,
        9,
        10,
        8,
        11,
        7,
        12,
        13,
        14
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 4,
        bottom 8,
        below 11,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { -21743, 10, -4 },
              { -18222, 10, -4 },
              { 7031, 10, -4 },
              { 7205, 10, -4 },
              { -373, 10, -4 },
              { 21436, 10, -4 },
              { 18852, 10, -4 },
              { -14186, 10, -4 },
              { 3733, 10, -4 },
              { 6148, 10, -4 },
              { -812, 10, -4 },
              { 27019, 10, -4 },
              { 26988, 10, -4 },
              { 26908, 10, -4 },
              { -30875, 10, -4 }
            },
            y {
              { 10375, 10, -4 },
              { -11135, 10, -4 },
              { -112, 10, -2 },
              { 11965, 10, -4 },
              { 1438, 10, -4 },
              { 6951, 10, -4 },
              { -7637, 10, -4 },
              { -757, 10, -4 },
              { 12427, 10, -4 },
              { 21992, 10, -4 },
              { 3728, 10, -4 },
              { 8991, 10, -4 },
              { 10615, 10, -4 },
              { -14896, 10, -4 },
              { 9131, 10, -4 }
            },
            z {
              { -1683, 10, -4 },
              { 4988, 10, -4 },
              { -3359, 10, -4 },
              { 267, 10, -3 },
              { -5248, 10, -4 },
              { 2153, 10, -4 },
              { 526, 10, -4 },
              { -46, 10, -4 },
              { 13072, 10, -4 },
              { -1584, 10, -4 },
              { -15958, 10, -4 },
              { 11311, 10, -4 },
              { -6522, 10, -4 },
              { 2337, 10, -4 },
              { 1675, 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 "000004AC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 98164, 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 { 25436, 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 {
                  "20096714 4 18201153364316130948",
                  "21040471 1 18341609390690394012",
                  "23552423 10 18187088338606766054",
                  "24536 1 18260818341174872637",
                  "29004967 10 18412265034298708402",
                  "5084963 1 17916587698937261328"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14792, 10, -2 },
                  { 29, 10, -1 },
                  { 129, 10, -2 },
                  { 67, 10, -2 },
                  { 42, 10, -2 },
                  { 1, 10, -2 },
                  { 1, 10, -2 },
                  { 13, 10, -2 },
                  { -26, 10, -2 },
                  { -3, 10, -2 },
                  { -6, 10, -2 },
                  { 1, 10, -2 },
                  { -2, 10, -2 },
                  { 22, 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 { 299378, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 878, 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,
              4
            }
          }
        }
      }
    },
    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",
          "14 0.06",
          "15 0.5",
          "2 -0.57",
          "3 -0.7",
          "5 0.31",
          "6 0.06",
          "7 0.33",
          "8 0.66"
        }
      },
      {
        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 { 16, 10, -1 }
      },
      {
        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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 1 2 8 anion",
          "5 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}