PC-Compound ::= {
  id {
    id cid 3592974
  },
  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,
      44,
      45,
      46,
      47,
      48,
      49,
      50
    },
    element {
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      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
    },
    charge {
      {
        aid 3,
        value -1
      },
      {
        aid 8,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      9,
      10,
      10,
      10,
      10,
      11,
      11,
      13,
      13,
      14,
      15,
      15,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      20,
      21,
      22,
      22,
      24,
      24,
      25,
      25,
      27,
      27,
      28,
      28,
      29,
      30,
      30,
      30,
      31,
      31,
      31
    },
    aid2 {
      12,
      16,
      23,
      31,
      8,
      8,
      6,
      12,
      18,
      14,
      16,
      41,
      42,
      21,
      26,
      11,
      13,
      15,
      32,
      12,
      14,
      17,
      19,
      20,
      16,
      26,
      21,
      33,
      24,
      25,
      22,
      34,
      35,
      36,
      37,
      23,
      23,
      38,
      27,
      39,
      28,
      40,
      29,
      43,
      29,
      44,
      30,
      45,
      46,
      47,
      48,
      49,
      50
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      triple,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
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      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 11,
      top 13,
      bottom 15,
      below 32,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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        15,
        16,
        17,
        18,
        19,
        20,
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        22,
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        30,
        31,
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        33,
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        35,
        36,
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        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
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          z {
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            { -1931, 10, -4 },
            { 14051, 10, -4 }
          },
          data {
            {
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              },
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            {
              urn {
                label "Energy",
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            {
              urn {
                label "Feature",
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                software "PubChem",
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                release "2012.11.26"
              },
              value fval { 66178, 10, -3 }
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            {
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                label "Fingerprint",
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                datatype stringlist,
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                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
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            },
            {
              urn {
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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            {
              urn {
                label "Shape",
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                datatype double,
                version "2.1",
                software "PubChem",
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                release "2012.11.26"
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              value fval { 1308673, 10, -3 }
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            {
              urn {
                label "Shape",
                name "Volume",
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3143, 10, -1 }
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        }
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      data {
        {
          urn {
            label "Conformer",
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            datatype double,
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          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
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            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
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          }
        }
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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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        "10 0.46",
        "11 -0.18",
        "12 -0.09",
        "13 -0.14",
        "14 0.11",
        "15 -0.07",
        "16 0.18",
        "17 -0.15",
        "18 -0.02",
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        "29 -0.14",
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        "30 0.14",
        "31 0.28",
        "33 0.15",
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        "38 0.15",
        "39 0.15",
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        "40 0.15",
        "41 0.4",
        "42 0.4",
        "43 0.15",
        "44 0.15",
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    },
    {
      urn {
        label "Count",
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        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 44, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "1 3 acceptor",
        "1 3 anion",
        "1 4 acceptor",
        "1 6 acceptor",
        "1 7 cation",
        "1 7 donor",
        "1 9 acceptor",
        "5 5 6 11 12 14 rings",
        "6 1 10 11 12 15 16 rings",
        "6 13 17 19 21 22 23 rings",
        "6 18 24 25 27 28 29 rings"
      }
    }
  },
  count {
    heavy-atom 31,
    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 2
  }
}