PC-Compound ::= {
  id {
    id cid 70560475
  },
  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
    },
    element {
      br,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      16,
      16,
      16,
      17,
      17,
      17,
      19,
      20,
      20,
      20,
      21,
      21,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27
    },
    aid2 {
      23,
      11,
      12,
      15,
      18,
      39,
      18,
      19,
      22,
      43,
      22,
      11,
      13,
      15,
      14,
      19,
      37,
      14,
      28,
      13,
      16,
      17,
      18,
      29,
      15,
      30,
      31,
      32,
      36,
      33,
      34,
      35,
      20,
      21,
      22,
      38,
      23,
      24,
      25,
      26,
      40,
      27,
      41,
      27,
      42,
      44
    },
    order {
      single,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 2,
      top 9,
      bottom 14,
      below 28,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 9,
      top 12,
      bottom 18,
      below 29,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 10,
      top 11,
      bottom 15,
      below 30,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 20,
      above 19,
      top 21,
      bottom 22,
      below 38,
      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
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            293,
            309,
            476,
            221,
            31,
            410,
            37,
            433,
            383,
            422,
            209,
            356,
            132,
            64,
            270,
            279,
            81,
            446,
            27,
            17,
            104,
            78,
            177,
            18,
            301,
            257,
            157,
            399,
            453,
            187,
            136,
            199,
            271,
            99,
            426,
            344,
            455,
            137,
            55,
            328,
            416,
            138,
            9,
            50,
            230,
            306,
            358,
            413,
            115,
            151,
            93,
            39,
            280,
            45,
            201,
            459,
            92,
            68,
            438,
            79,
            10,
            191,
            263,
            154,
            216,
            24,
            350,
            402,
            25,
            174,
            202,
            144,
            205,
            357,
            219,
            233,
            217,
            405,
            323,
            192,
            72,
            441,
            443,
            14,
            44,
            121,
            491,
            8,
            420,
            265,
            478,
            281,
            382,
            486,
            41,
            247,
            236,
            21,
            408,
            110,
            372,
            222,
            49,
            150,
            170,
            477,
            224,
            397,
            190,
            29,
            269,
            5,
            345,
            315,
            417,
            15,
            66,
            391,
            22,
            53,
            472,
            226,
            180,
            35,
            52,
            84,
            4,
            448,
            42,
            228,
            363,
            172,
            134,
            6,
            232,
            133,
            28,
            278,
            370,
            156,
            291,
            369,
            2,
            189,
            166,
            3,
            252,
            86,
            248,
            193,
            327,
            16,
            20,
            355,
            240,
            128,
            11,
            398,
            19,
            253,
            469
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "32",
        "1 -0.11",
        "10 -0.65",
        "11 0.44",
        "12 0.23",
        "13 0.36",
        "14 0.28",
        "15 0.58",
        "18 0.66",
        "19 0.57",
        "2 -0.45",
        "20 0.27",
        "21 -0.14",
        "22 0.66",
        "23 0.11",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "3 -0.57",
        "37 0.37",
        "39 0.5",
        "4 -0.65",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.5",
        "44 0.15",
        "5 -0.57",
        "6 -0.57",
        "7 -0.65",
        "8 -0.57",
        "9 -0.59"
      }
    },
    {
      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 { 68, 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 {
        "15",
        "1 1 hydrophobe",
        "1 10 donor",
        "1 20 anion",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 acceptor",
        "3 12 16 17 hydrophobe",
        "3 4 5 18 anion",
        "3 7 8 22 anion",
        "4 9 11 14 15 rings",
        "6 21 23 24 25 26 27 rings",
        "7 2 9 11 12 13 14 15 rings"
      }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 4,
    atom-chiral-def 1,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}