PC-Compound ::= {
  id {
    id cid 4696
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17
    },
    element {
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      7,
      8,
      8,
      8,
      9,
      10,
      10
    },
    aid2 {
      6,
      8,
      7,
      11,
      6,
      17,
      11,
      6,
      7,
      10,
      12,
      9,
      9,
      13,
      14,
      15,
      11,
      16
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 1,
      top 3,
      bottom 5,
      below 12,
      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,
        16,
        17
      },
      conformers {
        {
          x {
            { -22444, 10, -4 },
            { 15408, 10, -4 },
            { -18181, 10, -4 },
            { 33761, 10, -4 },
            { 9, 10, -3 },
            { -13823, 10, -4 },
            { 2038, 10, -4 },
            { -22199, 10, -4 },
            { -8198, 10, -4 },
            { 11891, 10, -4 },
            { 2166, 10, -3 },
            { -14113, 10, -4 },
            { -27417, 10, -4 },
            { -27789, 10, -4 },
            { -6584, 10, -4 },
            { 1417, 10, -3 },
            { -24677, 10, -4 }
          },
          y {
            { -459, 10, -4 },
            { 11113, 10, -4 },
            { -15752, 10, -4 },
            { -2475, 10, -4 },
            { -5655, 10, -4 },
            { -10842, 10, -4 },
            { 8103, 10, -4 },
            { 1167, 10, -3 },
            { 16631, 10, -4 },
            { -115, 10, -2 },
            { -835, 10, -4 },
            { -19107, 10, -4 },
            { 10066, 10, -4 },
            { 19161, 10, -4 },
            { 27085, 10, -4 },
            { -21751, 10, -4 },
            { -22775, 10, -4 }
          },
          z {
            { -7798, 10, -4 },
            { 249, 10, -3 },
            { 9822, 10, -4 },
            { -49, 10, -3 },
            { -1549, 10, -4 },
            { -2818, 10, -4 },
            { 128, 10, -3 },
            { -35, 10, -4 },
            { 2335, 10, -4 },
            { -2948, 10, -4 },
            { -289, 10, -4 },
            { -10004, 10, -4 },
            { 946, 10, -3 },
            { -573, 10, -3 },
            { 4716, 10, -4 },
            { -526, 10, -3 },
            { 8087, 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 "0000125800000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 15683, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 30594, 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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                "12897270 3 18342171163617074044",
                "13024252 1 13045947888859884309",
                "13380535 76 18268144266849559255",
                "16945 1 18411416172440662108",
                "21040471 1 18195529194672905796",
                "23235685 24 18339355258509227805",
                "23402655 69 17982150250985689421",
                "23552423 10 18261392295008495140",
                "241688 4 15893635377817955059",
                "2748010 2 18268423718928393468",
                "29004967 10 18341054119895937378",
                "369184 2 16443347559190983316",
                "5084963 1 17749668588203967278",
                "528886 8 18342450405205476905"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 2029, 10, -1 },
                { 357, 10, -2 },
                { 162, 10, -2 },
                { 72, 10, -2 },
                { 178, 10, -2 },
                { 6, 10, -2 },
                { 4, 10, -2 },
                { -1, 10, -2 },
                { -13, 10, -2 },
                { -68, 10, -2 },
                { 21, 10, -2 },
                { -24, 10, -2 },
                { -14, 10, -2 },
                { 2, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 442544, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1108, 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,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "14",
        "1 -0.56",
        "10 -0.14",
        "11 0.71",
        "15 0.15",
        "16 0.15",
        "17 0.4",
        "2 -0.23",
        "3 -0.68",
        "4 -0.57",
        "5 -0.14",
        "6 0.7",
        "7 0.08",
        "8 0.42",
        "9 -0.29"
      }
    },
    {
      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 { 8, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "6",
        "1 1 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "5 2 5 7 10 11 rings",
        "6 1 5 6 7 8 9 rings"
      }
    }
  },
  count {
    heavy-atom 11,
    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
  }
}