PC-Compounds ::= {
  {
    id {
      id cid 6554
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        br,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        2,
        3,
        4,
        6,
        5,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 3,
        bottom 4,
        below 6,
        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
        },
        conformers {
          {
            x {
              { -21053, 10, -4 },
              { -3803, 10, -4 },
              { 7589, 10, -4 },
              { -4143, 10, -4 },
              { 21411, 10, -4 },
              { -3102, 10, -4 },
              { 6476, 10, -4 },
              { 7037, 10, -4 },
              { -12824, 10, -4 },
              { 475, 10, -3 },
              { -4737, 10, -4 },
              { 29131, 10, -4 },
              { 22707, 10, -4 },
              { 23136, 10, -4 }
            },
            y {
              { 7409, 10, -4 },
              { -945, 10, -4 },
              { 7108, 10, -4 },
              { -15224, 10, -4 },
              { 1652, 10, -4 },
              { -891, 10, -4 },
              { 7512, 10, -4 },
              { 17487, 10, -4 },
              { -2066, 10, -3 },
              { -20818, 10, -4 },
              { -15494, 10, -4 },
              { 8461, 10, -4 },
              { 673, 10, -4 },
              { -811, 10, -3 }
            },
            z {
              { 442, 10, -4 },
              { -3714, 10, -4 },
              { 2554, 10, -4 },
              { 1548, 10, -4 },
              { -83, 10, -3 },
              { -14638, 10, -4 },
              { 13463, 10, -4 },
              { -972, 10, -4 },
              { -2354, 10, -4 },
              { -1514, 10, -4 },
              { 12487, 10, -4 },
              { 2901, 10, -4 },
              { -11655, 10, -4 },
              { 3792, 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 "0000199A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 14136, 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 { 16168, 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 {
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                  "16714656 1 18333734619376423988",
                  "20096714 4 18412822477961826169",
                  "21040471 1 18410291406373478636",
                  "24536 1 18122608716067276500",
                  "29004967 10 9511451247511825413",
                  "5460574 1 8790885185404397861",
                  "5943 1 15256652699606148383"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 10884, 10, -2 },
                  { 275, 10, -2 },
                  { 131, 10, -2 },
                  { 69, 10, -2 },
                  { 5, 10, -2 },
                  { 57, 10, -2 },
                  { 0, 10, 0 },
                  { -92, 10, -2 },
                  { 1, 10, -2 },
                  { -22, 10, -2 },
                  { -1, 10, -1 },
                  { -5, 10, -2 },
                  { -1, 10, -2 },
                  { 2, 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 { 171447, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 797, 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,
              4,
              6,
              5,
              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 {
          "2",
          "1 -0.23",
          "2 0.23"
        }
      },
      {
        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 { 1, 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 {
          "3",
          "1 1 hydrophobe",
          "1 5 hydrophobe",
          "3 1 2 4 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 5,
      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
    }
  }
}