PC-Compound ::= {
  id {
    id cid 70322424
  },
  atoms {
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      2,
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      5,
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      51,
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    },
    element {
      o,
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      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
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      c,
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      c,
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      2,
      2,
      3,
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      3,
      4,
      4,
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      5,
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      16,
      16,
      17,
      17,
      18,
      18,
      19,
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      20,
      21,
      22,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27
    },
    aid2 {
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      9,
      10,
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      15,
      22,
      44,
      23,
      26,
      6,
      7,
      8,
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      9,
      29,
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      12,
      14,
      11,
      13,
      15,
      31,
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      17,
      33,
      16,
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      19,
      35,
      18,
      36,
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      23,
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      24,
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      27,
      50,
      27,
      51,
      52
    },
    order {
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      single,
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      single,
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      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
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        11,
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        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
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            17,
            45,
            19,
            54,
            3,
            38,
            41,
            12,
            23,
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            59,
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            2,
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            28,
            18,
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            7,
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            84,
            4,
            73,
            35,
            33,
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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 {
        "43",
        "1 -0.57",
        "10 0.3",
        "11 -0.15",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 0.27",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.73",
        "20 -0.15",
        "21 -0.15",
        "22 0.41",
        "23 0.17",
        "24 -0.15",
        "25 -0.15",
        "26 0.16",
        "27 -0.15",
        "3 -0.9",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.37",
        "4 -0.62",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.36",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 0.29",
        "50 0.15",
        "51 0.15",
        "52 0.15",
        "6 0.06",
        "7 -0.14",
        "8 -0.14",
        "9 0.57"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 1, 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 {
        "8",
        "1 1 acceptor",
        "1 2 donor",
        "1 3 cation",
        "1 3 donor",
        "1 4 acceptor",
        "6 4 23 24 25 26 27 rings",
        "6 7 12 14 16 18 21 rings",
        "6 8 11 13 17 19 20 rings"
      }
    }
  },
  count {
    heavy-atom 27,
    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
  }
}