PC-Compound ::= {
  id {
    id cid 70004531
  },
  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 {
      o,
      o,
      o,
      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,
      2,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      16,
      16,
      16
    },
    aid2 {
      7,
      28,
      13,
      16,
      8,
      17,
      31,
      17,
      7,
      8,
      18,
      19,
      10,
      20,
      9,
      11,
      12,
      21,
      22,
      23,
      14,
      24,
      15,
      25,
      14,
      15,
      26,
      27,
      17,
      29,
      30
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 1,
      top 6,
      bottom 10,
      below 20,
      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
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            89,
            37,
            59,
            63,
            21,
            68,
            23,
            13,
            61,
            92,
            49,
            3,
            107,
            96,
            40,
            97,
            56,
            69,
            83,
            95,
            79,
            44,
            5,
            52,
            93,
            110,
            17,
            100,
            105,
            87,
            15,
            42,
            106,
            84,
            32,
            29,
            66,
            64,
            19,
            85,
            43,
            88,
            30,
            20,
            102,
            104,
            82,
            71,
            116,
            115,
            38,
            111,
            117,
            94,
            11,
            22,
            34,
            26,
            10,
            103,
            31,
            99,
            35,
            9,
            113,
            81,
            51,
            101,
            6,
            47,
            36,
            48,
            114,
            4,
            27,
            70,
            16,
            98,
            45,
            2,
            112,
            80,
            18,
            118,
            53,
            39,
            76,
            74,
            46,
            72,
            86,
            7,
            60,
            91,
            8,
            90,
            41,
            78,
            54,
            58,
            62,
            25,
            65,
            120,
            14,
            55,
            24,
            119,
            33,
            57,
            28,
            73,
            67,
            12,
            75,
            50,
            109,
            77,
            108
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "22",
        "1 -0.68",
        "11 -0.15",
        "12 -0.15",
        "13 0.08",
        "14 -0.15",
        "15 -0.15",
        "16 0.34",
        "17 0.66",
        "2 -0.36",
        "24 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.4",
        "3 -0.57",
        "31 0.5",
        "4 -0.65",
        "5 -0.57",
        "6 0.06",
        "7 0.28",
        "8 0.42",
        "9 0.09"
      }
    },
    {
      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 { 6, 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 {
        "8",
        "1 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "3 4 5 17 anion",
        "6 9 11 12 13 14 15 rings"
      }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}