PC-Compound ::= {
  id {
    id cid 70630832
  },
  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
    },
    element {
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      11,
      11,
      11,
      13,
      13,
      14,
      14
    },
    aid2 {
      12,
      28,
      12,
      4,
      6,
      15,
      16,
      7,
      8,
      9,
      10,
      11,
      12,
      17,
      18,
      9,
      19,
      10,
      20,
      21,
      22,
      13,
      23,
      24,
      14,
      25,
      26,
      27
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      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
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.11.26"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.11.26"
          },
          value ivec {
            1,
            31,
            11,
            19,
            29,
            10,
            34,
            35,
            5,
            17,
            2,
            14,
            27,
            36,
            16,
            12,
            15,
            7,
            4,
            25,
            37,
            28,
            13,
            8,
            33,
            20,
            3,
            6,
            21,
            38,
            22,
            18,
            30,
            26,
            32,
            23,
            9,
            24
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "22",
        "1 -0.65",
        "10 -0.15",
        "11 0.28",
        "12 0.66",
        "13 -0.29",
        "14 -0.3",
        "19 0.15",
        "2 -0.57",
        "20 0.15",
        "21 0.15",
        "22 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.5",
        "3 0.14",
        "4 -0.14",
        "5 -0.14",
        "6 0.06",
        "7 -0.15",
        "8 -0.15",
        "9 -0.15"
      }
    },
    {
      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 { 5, 10, 0 }
    },
    {
      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 {
        "5",
        "1 1 acceptor",
        "1 14 hydrophobe",
        "1 2 acceptor",
        "3 1 2 12 anion",
        "6 4 5 7 8 9 10 rings"
      }
    }
  },
  count {
    heavy-atom 14,
    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 1
  }
}