PC-Compound ::= {
  id {
    id cid 601156
  },
  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
    },
    element {
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      17,
      17,
      18,
      18,
      19,
      20
    },
    aid2 {
      15,
      16,
      5,
      7,
      8,
      21,
      6,
      9,
      10,
      22,
      6,
      15,
      23,
      16,
      24,
      9,
      11,
      10,
      12,
      13,
      14,
      17,
      25,
      18,
      26,
      19,
      27,
      20,
      28,
      19,
      29,
      20,
      30,
      31,
      32
    },
    order {
      triple,
      triple,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 3,
      top 6,
      bottom 15,
      below 23,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 4,
      top 5,
      bottom 16,
      below 24,
      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,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      conformers {
        {
          x {
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            { 21628, 10, -4 },
            { -2317, 10, -4 },
            { 2317, 10, -4 },
            { -884, 10, -4 },
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            { -3864, 10, -3 },
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          y {
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            { -265, 10, -4 },
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            { -20011, 10, -4 },
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            { 22126, 10, -4 },
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          },
          z {
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            { -481, 10, -3 },
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            { -1054, 10, -4 },
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            { 1053, 10, -4 },
            { -23756, 10, -4 },
            { 23757, 10, -4 },
            { -12601, 10, -4 },
            { 12603, 10, -4 },
            { -20602, 10, -4 },
            { -28648, 10, -4 },
            { 28648, 10, -4 },
            { 20602, 10, -4 },
            { -4871, 10, -4 },
            { -19484, 10, -4 },
            { 19483, 10, -4 },
            { 4869, 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 "00092C4400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 698858, 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 { 25394, 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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                "17980427 26 16445849953599070269",
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                "20723712 36 17769092341624444514",
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                "68419 9 18341315773524866898",
                "81228 2 17908437092160173248",
                "84936 31 18263077713147808706"
              }
            },
            {
              urn {
                label "Shape",
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                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { 312, 10, -2 },
                { 187, 10, -2 },
                { 0, 10, 0 },
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                { 0, 10, 0 },
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                { -183, 10, -2 }
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            },
            {
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 906285, 10, -3 }
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            {
              urn {
                label "Shape",
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                source "openeye.com",
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              value fval { 2026, 10, -1 }
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      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
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          value fval { 6, 10, -1 }
        },
        {
          urn {
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            datatype uintvec,
            release "2010.07.16"
          },
          value ivec {
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            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
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        "18 -0.15",
        "19 -0.15",
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        "25 0.15",
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        "31 0.15",
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        "5 0.2",
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    },
    {
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        software "OEChem",
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        release "2012.01.18"
      },
      value fval { 4, 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 {
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        "1 2 acceptor",
        "6 7 9 11 13 17 19 rings",
        "6 8 10 12 14 18 20 rings",
        "8 3 4 5 6 7 8 9 10 rings"
      }
    }
  },
  count {
    heavy-atom 20,
    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
  }
}