PC-Compound ::= {
  id {
    id cid 70548402
  },
  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
    },
    element {
      s,
      o,
      o,
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      17,
      17,
      17,
      18,
      19,
      19,
      19
    },
    aid2 {
      8,
      11,
      13,
      18,
      12,
      16,
      33,
      16,
      18,
      8,
      10,
      12,
      9,
      20,
      12,
      13,
      21,
      11,
      16,
      22,
      14,
      15,
      17,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      19,
      34,
      35,
      36
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 1,
      top 7,
      bottom 9,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 8,
      top 12,
      bottom 13,
      below 21,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 7,
      top 16,
      bottom 11,
      below 22,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 2,
      top 9,
      bottom 17,
      below 23,
      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
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            110,
            9,
            60,
            94,
            34,
            105,
            63,
            50,
            33,
            87,
            48,
            35,
            75,
            12,
            65,
            49,
            111,
            80,
            31,
            66,
            15,
            58,
            19,
            24,
            44,
            101,
            86,
            51,
            108,
            62,
            83,
            20,
            100,
            74,
            55,
            109,
            11,
            28,
            17,
            79,
            57,
            16,
            56,
            41,
            85,
            23,
            77,
            10,
            78,
            69,
            21,
            98,
            64,
            39,
            112,
            99,
            68,
            102,
            59,
            89,
            43,
            54,
            97,
            72,
            70,
            45,
            40,
            88,
            7,
            46,
            81,
            71,
            113,
            73,
            18,
            103,
            90,
            91,
            52,
            2,
            107,
            104,
            37,
            6,
            38,
            93,
            76,
            36,
            84,
            5,
            4,
            30,
            96,
            82,
            14,
            47,
            42,
            67,
            32,
            53,
            106,
            22,
            3,
            61,
            27,
            8,
            13,
            95,
            26,
            25,
            29,
            92
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "17",
        "1 -0.45",
        "10 0.36",
        "11 0.23",
        "12 0.58",
        "13 0.28",
        "16 0.66",
        "18 0.66",
        "19 0.06",
        "2 -0.43",
        "3 -0.57",
        "33 0.5",
        "4 -0.65",
        "5 -0.57",
        "6 -0.57",
        "7 -0.59",
        "8 0.44",
        "9 0.05"
      }
    },
    {
      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 { 48, 10, -1 }
    },
    {
      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 {
        "8",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "3 11 14 15 hydrophobe",
        "3 4 5 16 anion",
        "4 7 8 9 12 rings",
        "7 1 7 8 9 10 11 12 rings"
      }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 4,
    atom-chiral-def 2,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}