PC-Compounds ::= {
  {
    id {
      id cid 87206
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
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        13,
        14,
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      },
      element {
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        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        2,
        2,
        3,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
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        9,
        10,
        8,
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        12,
        13,
        14
      },
      order {
        single,
        double,
        double,
        single,
        single,
        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,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -15596, 10, -4 },
              { 39338, 10, -4 },
              { -26008, 10, -4 },
              { -15811, 10, -4 },
              { -17592, 10, -4 },
              { -715, 10, -4 },
              { 11575, 10, -4 },
              { 2481, 10, -3 },
              { -758, 10, -4 },
              { -893, 10, -4 },
              { 11149, 10, -4 },
              { 11229, 10, -4 },
              { 25321, 10, -4 },
              { 25515, 10, -4 },
              { -25974, 10, -4 },
              { 36618, 10, -4 }
            },
            y {
              { 1728, 10, -4 },
              { 4505, 10, -4 },
              { -10635, 10, -4 },
              { 10156, 10, -4 },
              { 7218, 10, -4 },
              { -7783, 10, -4 },
              { 1218, 10, -4 },
              { -6408, 10, -4 },
              { -13936, 10, -4 },
              { -14333, 10, -4 },
              { 7995, 10, -4 },
              { 7584, 10, -4 },
              { -12694, 10, -4 },
              { -12996, 10, -4 },
              { -14677, 10, -4 },
              { 10726, 10, -4 }
            },
            z {
              { 123, 10, -4 },
              { -36, 10, -4 },
              { -2058, 10, -4 },
              { -11689, 10, -4 },
              { 13411, 10, -4 },
              { 9, 10, -3 },
              { 223, 10, -4 },
              { -64, 10, -4 },
              { -8965, 10, -4 },
              { 8854, 10, -4 },
              { -8403, 10, -4 },
              { 9161, 10, -4 },
              { -9015, 10, -4 },
              { 8652, 10, -4 },
              { -11053, 10, -4 },
              { -11602, 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 "000154A600000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 41647, 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 { 20351, 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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                  "14325111 11 18411418397697971062",
                  "14390081 3 17968090898357519780",
                  "14577589 140 7925637712855820936",
                  "3248919 1 17917142802360167590",
                  "5084963 1 18408882957858884170",
                  "5460574 1 9151175354986428270"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 552, 10, -2 },
                  { 103, 10, -2 },
                  { 91, 10, -2 },
                  { 478, 10, -2 },
                  { 4, 10, -2 },
                  { -8, 10, -2 },
                  { -4, 10, -1 },
                  { 2, 10, -2 },
                  { -3, 10, -1 },
                  { 7, 10, -2 },
                  { -5, 10, -1 },
                  { -26, 10, -2 },
                  { -4, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 260322, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1061, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              7,
              4,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 1.38",
          "15 0.5",
          "16 0.18",
          "2 -0.41",
          "3 -0.68",
          "4 -0.65",
          "5 -0.65",
          "6 0.11",
          "8 0.23"
        }
      },
      {
        urn {
          label "Count",
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          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 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 {
          "4",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "4 1 3 4 5 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}