PC-Compound ::= {
  id {
    id cid 5143
  },
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
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      15,
      16,
      17
    },
    element {
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      o,
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      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      1,
      1,
      4,
      5,
      5,
      6,
      6,
      7,
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    },
    aid2 {
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      16,
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    },
    order {
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      single,
      double,
      single,
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      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  coords {
    {
      type {
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        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      conformers {
        {
          x {
            { -16163, 10, -4 },
            { -20135, 10, -4 },
            { -2012, 10, -3 },
            { -5478, 10, -4 },
            { -1834, 10, -3 },
            { 1175, 10, -4 },
            { 5024, 10, -4 },
            { -6307, 10, -4 },
            { 10266, 10, -4 },
            { 18427, 10, -4 },
            { 23802, 10, -4 },
            { 27849, 10, -4 },
            { -2765, 10, -3 },
            { 7132, 10, -4 },
            { 21654, 10, -4 },
            { 31328, 10, -4 },
            { 38453, 10, -4 }
          },
          y {
            { -8146, 10, -4 },
            { -13702, 10, -4 },
            { -13733, 10, -4 },
            { 28682, 10, -4 },
            { 8846, 10, -4 },
            { -6319, 10, -4 },
            { 7092, 10, -4 },
            { 16544, 10, -4 },
            { -16693, 10, -4 },
            { 10531, 10, -4 },
            { -13292, 10, -4 },
            { 19, 10, -3 },
            { 13151, 10, -4 },
            { -27066, 10, -4 },
            { 20885, 10, -4 },
            { -21132, 10, -4 },
            { 2582, 10, -4 }
          },
          z {
            { 0, 10, 0 },
            { 12749, 10, -4 },
            { -12741, 10, -4 },
            { 22, 10, -4 },
            { -24, 10, -4 },
            { 7, 10, -4 },
            { -1, 10, -3 },
            { -9, 10, -4 },
            { 12, 10, -4 },
            { -12, 10, -4 },
            { 9, 10, -4 },
            { -3, 10, -4 },
            { 74, 10, -4 },
            { 2, 10, -3 },
            { -21, 10, -4 },
            { 14, 10, -4 },
            { -5, 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 "0000141700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 209446, 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 { 30529, 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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                "12423570 1 18058455309110462626",
                "12524768 44 18268996392629601279",
                "16945 1 18266740169147164134",
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                "193761 8 18194682570946196162",
                "19973954 147 18337395929030916194",
                "20645476 183 17032792251213140310",
                "20871998 184 18271529671751829335",
                "21040471 1 17906171750673293280",
                "2334 1 18338517559555851648",
                "23552423 10 18333453127530950510",
                "23559900 14 17622730813615263726",
                "241688 4 18340762723460279648",
                "2748010 2 18339077193783945084",
                "5084963 1 17989201594530505770",
                "81228 2 18336823091720395057"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { 233, 10, -2 },
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                { 115, 10, -2 },
                { 0, 10, 0 },
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                { 0, 10, 0 },
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                { -4, 10, -1 },
                { -31, 10, -2 },
                { 0, 10, 0 }
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            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 485691, 10, -3 }
            },
            {
              urn {
                label "Shape",
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                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1278, 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 {
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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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        "10 -0.15",
        "11 -0.15",
        "12 -0.15",
        "13 0.42",
        "14 0.15",
        "15 0.15",
        "16 0.15",
        "17 0.15",
        "2 -0.65",
        "3 -0.65",
        "4 -0.57",
        "5 -0.79",
        "6 -0.01",
        "7 0.09",
        "8 0.72",
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      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 2, 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 3 acceptor",
        "1 4 acceptor",
        "1 5 donor",
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        "6 6 7 9 10 11 12 rings"
      }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}