PC-Compound ::= {
  id {
    id cid 70679358
  },
  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,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46
    },
    element {
      s,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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 {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      18,
      19,
      19,
      19,
      20,
      20,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26
    },
    aid2 {
      10,
      14,
      12,
      38,
      17,
      40,
      17,
      18,
      21,
      43,
      21,
      10,
      12,
      13,
      11,
      18,
      31,
      11,
      27,
      12,
      28,
      29,
      14,
      17,
      30,
      15,
      16,
      32,
      33,
      37,
      34,
      35,
      36,
      19,
      20,
      21,
      39,
      22,
      23,
      24,
      41,
      25,
      42,
      26,
      44,
      26,
      45,
      46
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 1,
      top 8,
      bottom 11,
      below 27,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 9,
      top 10,
      bottom 12,
      below 28,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 2,
      top 8,
      bottom 11,
      below 29,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 8,
      top 17,
      bottom 14,
      below 30,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 18,
      top 20,
      bottom 21,
      below 39,
      parity clockwise,
      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,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      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 {
            1,
            19,
            30,
            15,
            9,
            11,
            10,
            25,
            4,
            24,
            22,
            23,
            31,
            8,
            6,
            21,
            18,
            29,
            7,
            13,
            26,
            5,
            27,
            16,
            2,
            28,
            3,
            17,
            14,
            12,
            20
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "33",
        "1 -0.45",
        "10 0.43",
        "11 0.22",
        "12 0.47",
        "13 0.33",
        "14 0.23",
        "17 0.66",
        "18 0.57",
        "19 0.27",
        "2 -0.66",
        "20 -0.14",
        "21 0.66",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "3 -0.65",
        "31 0.37",
        "38 0.4",
        "4 -0.57",
        "40 0.5",
        "41 0.15",
        "42 0.15",
        "43 0.5",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "5 -0.57",
        "6 -0.65",
        "7 -0.57",
        "8 -0.69",
        "9 -0.65"
      }
    },
    {
      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 { 7, 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 {
        "15",
        "1 19 anion",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 cation",
        "1 9 donor",
        "3 14 15 16 hydrophobe",
        "3 3 4 17 anion",
        "3 6 7 21 anion",
        "6 20 22 23 24 25 26 rings",
        "7 1 8 10 11 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 5,
    atom-chiral-def 5,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}