PC-Compound ::= {
  id {
    id cid 363933
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43
    },
    element {
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      12,
      12,
      12,
      14,
      14,
      15,
      16,
      16,
      16,
      18,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      23,
      23,
      23
    },
    aid2 {
      13,
      17,
      23,
      17,
      6,
      7,
      16,
      8,
      15,
      18,
      8,
      9,
      24,
      10,
      13,
      25,
      11,
      12,
      26,
      27,
      11,
      28,
      29,
      14,
      13,
      17,
      30,
      15,
      19,
      20,
      31,
      32,
      33,
      34,
      35,
      36,
      21,
      37,
      22,
      38,
      22,
      39,
      40,
      41,
      42,
      43
    },
    order {
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 4,
      top 8,
      bottom 9,
      below 24,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 4,
      top 10,
      bottom 13,
      below 25,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 9,
      top 13,
      bottom 17,
      below 30,
      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,
        18,
        19,
        20,
        21,
        22,
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        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      conformers {
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          y {
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          z {
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            { -2271, 10, -4 },
            { 11901, 10, -4 },
            { 2133, 10, -4 },
            { -5494, 10, -4 }
          },
          data {
            {
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                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00058D9D00000004"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
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                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 540988, 10, -4 }
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            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 47197, 10, -3 }
            },
            {
              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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                "81228 2 18131350830030361409",
                "90525 40 18114182990880776722"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 0, 10, 0 },
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                { -38, 10, -2 }
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            {
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 984824, 10, -3 }
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            {
              urn {
                label "Shape",
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      data {
        {
          urn {
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          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
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          value ivec {
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    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "11 -0.18",
        "12 0.12",
        "13 0.45",
        "15 -0.15",
        "16 0.27",
        "17 0.66",
        "18 0.26",
        "19 -0.15",
        "2 -0.43",
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        "22 -0.15",
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        "4 -0.81",
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        "5 0.05",
        "6 0.45",
        "7 0.33",
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      }
    },
    {
      urn {
        label "Count",
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        datatype double,
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 28, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
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        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "1 3 acceptor",
        "1 4 cation",
        "1 5 cation",
        "5 5 8 11 14 15 rings",
        "6 14 15 19 20 21 22 rings",
        "6 4 6 7 8 10 11 rings",
        "6 4 6 7 9 12 13 rings"
      }
    }
  },
  count {
    heavy-atom 23,
    atom-chiral 3,
    atom-chiral-def 0,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}