PC-Compound ::= {
  id {
    id cid 70089301
  },
  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,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      19,
      19,
      19,
      19,
      20,
      20,
      20,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      26,
      27,
      28,
      28,
      28
    },
    aid2 {
      12,
      14,
      11,
      35,
      13,
      36,
      15,
      48,
      25,
      57,
      12,
      16,
      17,
      17,
      18,
      16,
      27,
      21,
      24,
      50,
      21,
      27,
      12,
      13,
      29,
      30,
      14,
      31,
      15,
      32,
      33,
      34,
      18,
      37,
      21,
      20,
      22,
      38,
      39,
      23,
      40,
      41,
      24,
      42,
      43,
      25,
      44,
      45,
      46,
      47,
      26,
      49,
      28,
      51,
      52,
      53,
      54,
      55,
      56
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 2,
      top 12,
      bottom 13,
      below 29,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 1,
      top 6,
      bottom 11,
      below 30,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 3,
      top 11,
      bottom 14,
      below 31,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 1,
      top 13,
      bottom 15,
      below 32,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 25,
      above 5,
      top 23,
      bottom 26,
      below 49,
      parity any,
      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,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      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 {
            1,
            18,
            48,
            89,
            91,
            39,
            36,
            75,
            28,
            37,
            38,
            84,
            59,
            85,
            78,
            20,
            93,
            43,
            30,
            68,
            19,
            55,
            49,
            47,
            10,
            57,
            76,
            83,
            7,
            33,
            51,
            60,
            67,
            94,
            86,
            70,
            65,
            46,
            40,
            26,
            31,
            29,
            35,
            81,
            79,
            25,
            34,
            58,
            92,
            80,
            88,
            74,
            32,
            5,
            16,
            90,
            87,
            45,
            64,
            12,
            22,
            50,
            21,
            42,
            27,
            13,
            71,
            72,
            6,
            61,
            53,
            69,
            44,
            73,
            77,
            56,
            11,
            41,
            8,
            82,
            9,
            15,
            63,
            17,
            52,
            24,
            14,
            66,
            23,
            2,
            54,
            62,
            4,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "29",
        "1 -0.56",
        "10 -0.62",
        "11 0.28",
        "12 0.54",
        "13 0.28",
        "14 0.28",
        "15 0.28",
        "16 0.11",
        "17 0.04",
        "18 0.23",
        "2 -0.68",
        "21 0.41",
        "24 0.37",
        "25 0.28",
        "27 0.47",
        "3 -0.68",
        "35 0.4",
        "36 0.4",
        "37 0.15",
        "4 -0.68",
        "48 0.4",
        "5 -0.68",
        "50 0.4",
        "53 0.15",
        "57 0.4",
        "6 0.05",
        "7 -0.57",
        "8 -0.57",
        "9 -0.87"
      }
    },
    {
      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 { 11, 10, 0 }
    },
    {
      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 {
        "19",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 2 donor",
        "1 28 hydrophobe",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 5 donor",
        "1 9 cation",
        "1 9 donor",
        "3 6 7 17 cation",
        "3 6 8 16 cation",
        "3 8 10 27 cation",
        "4 19 20 22 23 hydrophobe",
        "5 1 11 12 13 14 rings",
        "5 6 7 16 17 18 rings",
        "6 8 10 16 18 21 27 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 5,
    atom-chiral-def 4,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}