PC-Compound ::= {
  id {
    id cid 70680600
  },
  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
    },
    element {
      cl,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      14,
      15,
      15,
      16,
      16,
      17,
      18
    },
    aid2 {
      17,
      13,
      5,
      9,
      21,
      13,
      30,
      31,
      6,
      7,
      19,
      11,
      13,
      20,
      8,
      10,
      9,
      15,
      16,
      12,
      22,
      14,
      23,
      14,
      24,
      25,
      26,
      17,
      27,
      18,
      28,
      18,
      29
    },
    order {
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 3,
      top 6,
      bottom 7,
      below 19,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 13,
      bottom 11,
      below 20,
      parity counterclockwise,
      type tetrahedral
    }
  },
  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
      },
      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,
            2,
            3,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "27",
        "1 -0.18",
        "10 -0.29",
        "11 -0.29",
        "12 0.28",
        "13 0.57",
        "14 -0.29",
        "15 -0.15",
        "16 -0.15",
        "17 0.18",
        "18 -0.15",
        "2 -0.57",
        "21 0.4",
        "22 0.15",
        "23 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.87",
        "30 0.37",
        "31 0.37",
        "4 -0.8",
        "5 0.51",
        "6 0.2",
        "7 -0.17",
        "8 0.03",
        "9 0.1"
      }
    },
    {
      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 { 16, 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 {
        "7",
        "1 2 acceptor",
        "1 3 cation",
        "1 3 donor",
        "1 4 donor",
        "5 3 5 7 8 9 rings",
        "6 8 9 15 16 17 18 rings",
        "7 5 6 7 10 11 12 14 rings"
      }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 2,
    atom-chiral-def 1,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}