PC-Compound ::= {
  id {
    id cid 70679357
  },
  atoms {
    aid {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
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      15,
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      36,
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      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48
    },
    element {
      o,
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
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      8,
      8,
      9,
      9,
      9,
      10,
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      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      28
    },
    aid2 {
      10,
      11,
      17,
      21,
      24,
      8,
      9,
      12,
      12,
      16,
      17,
      18,
      40,
      27,
      28,
      11,
      31,
      32,
      10,
      29,
      30,
      35,
      36,
      33,
      34,
      13,
      14,
      37,
      15,
      17,
      16,
      38,
      39,
      19,
      20,
      22,
      41,
      23,
      42,
      22,
      23,
      43,
      44,
      25,
      26,
      27,
      45,
      28,
      46,
      47,
      48
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
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      single,
      single,
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      single,
      single,
      single,
      single,
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      single,
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      single,
      single,
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      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  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,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.11.26"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.11.26"
          },
          value ivec {
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            19,
            32,
            54,
            50,
            83,
            85,
            75,
            47,
            23,
            25,
            49,
            86,
            93,
            3,
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            16,
            51,
            92,
            71,
            67,
            78,
            52,
            26,
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            15,
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            56,
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            43,
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            14,
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            35,
            60,
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            2,
            5,
            17,
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            1,
            21,
            22,
            46,
            87,
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            11,
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            44,
            20,
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            29,
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            31,
            30,
            34,
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            28,
            42,
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            6,
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            8,
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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "40",
        "1 -0.56",
        "10 0.28",
        "11 0.28",
        "12 0.41",
        "13 -0.15",
        "14 0.09",
        "15 -0.15",
        "16 0.16",
        "17 0.54",
        "18 0.12",
        "19 -0.15",
        "2 -0.57",
        "20 -0.15",
        "21 0.08",
        "22 -0.15",
        "23 -0.15",
        "24 0.08",
        "25 -0.15",
        "26 -0.15",
        "27 0.16",
        "28 0.16",
        "3 -0.17",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.84",
        "40 0.37",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "5 -0.62",
        "6 -0.55",
        "7 -0.62",
        "8 0.37",
        "9 0.37"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.9.0",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 72, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.3",
        software "OEShape",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "10",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 6 donor",
        "1 7 acceptor",
        "3 4 5 12 cation",
        "6 1 4 8 9 10 11 rings",
        "6 18 19 20 21 22 23 rings",
        "6 5 12 13 14 15 16 rings",
        "6 7 24 25 26 27 28 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    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
  }
}