PC-Compound ::= {
  id {
    id cid 69912427
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
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    },
    element {
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      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9
    },
    aid2 {
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      9,
      10,
      17,
      11,
      18,
      10,
      11,
      8,
      9,
      16,
      8,
      10,
      12,
      13,
      14,
      11,
      15
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 1,
      top 8,
      bottom 10,
      below 12,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 6,
      bottom 11,
      below 15,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
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        computed,
        units-angstroms
      },
      aid {
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        8,
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        10,
        11,
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        13,
        14,
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        16,
        17,
        18
      },
      conformers {
        {
          x {
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            { 32782, 10, -4 },
            { -27722, 10, -4 },
            { 29415, 10, -4 },
            { 7372, 10, -4 },
            { -11991, 10, -4 },
            { -7294, 10, -4 },
            { 12081, 10, -4 },
            { -25443, 10, -4 },
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            { -11887, 10, -4 },
            { -10379, 10, -4 },
            { -11637, 10, -4 },
            { 12709, 10, -4 },
            { 11136, 10, -4 },
            { -43849, 10, -4 },
            { 41654, 10, -4 }
          },
          y {
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            { 6564, 10, -4 },
            { -11143, 10, -4 },
            { -14629, 10, -4 },
            { 5778, 10, -4 },
            { 13624, 10, -4 },
            { 2359, 10, -4 },
            { 12886, 10, -4 },
            { -226, 10, -4 },
            { -3081, 10, -4 },
            { -1269, 10, -4 },
            { 6018, 10, -4 },
            { 10488, 10, -4 },
            { 22653, 10, -4 },
            { -3114, 10, -4 },
            { 19233, 10, -4 },
            { 318, 10, -3 },
            { -11986, 10, -4 }
          },
          z {
            { 306, 10, -3 },
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            { -4765, 10, -4 },
            { -2075, 10, -4 },
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            { -449, 10, -3 },
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            { -548, 10, -3 },
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            { 14894, 10, -4 },
            { -15663, 10, -4 },
            { -299, 10, -3 },
            { -16033, 10, -4 },
            { -12117, 10, -4 },
            { 65, 10, -4 },
            { -663, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "042AC76B00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 156545, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 45783, 10, -3 }
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            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
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                "5084963 1 18411706460953897840",
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            },
            {
              urn {
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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            {
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 396204, 10, -3 }
            },
            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1218, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
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        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
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        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "11 0.66",
        "16 0.36",
        "17 0.5",
        "18 0.5",
        "2 -0.65",
        "3 -0.65",
        "4 -0.57",
        "5 -0.57",
        "6 -0.9",
        "7 0.29",
        "8 0.27",
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      }
    },
    {
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        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 3, 10, 0 }
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    {
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      },
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        "1 6 cation",
        "1 6 donor",
        "3 2 4 10 anion",
        "3 3 5 11 anion",
        "5 1 6 7 8 9 rings"
      }
    }
  },
  count {
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    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}