PC-Compound ::= {
  id {
    id cid 70244756
  },
  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,
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      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      27,
      27,
      28,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33
    },
    aid2 {
      11,
      47,
      17,
      18,
      56,
      26,
      61,
      26,
      17,
      19,
      48,
      28,
      29,
      58,
      9,
      10,
      11,
      34,
      12,
      35,
      36,
      13,
      37,
      38,
      15,
      39,
      14,
      40,
      41,
      14,
      42,
      43,
      44,
      45,
      16,
      17,
      46,
      18,
      20,
      22,
      21,
      26,
      49,
      23,
      50,
      24,
      51,
      52,
      25,
      53,
      25,
      54,
      27,
      28,
      55,
      29,
      30,
      57,
      31,
      32,
      59,
      33,
      60,
      33,
      62,
      63
    },
    order {
      single,
      single,
      double,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 1,
      top 8,
      bottom 15,
      below 39,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 11,
      top 16,
      bottom 17,
      below 46,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 6,
      top 21,
      bottom 26,
      below 49,
      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,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63
      },
      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 {
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            246,
            277,
            177,
            234,
            45,
            84,
            103,
            55,
            211,
            59,
            56,
            162,
            271,
            107,
            120,
            152,
            72,
            82,
            279,
            109,
            141,
            142,
            282,
            125,
            202,
            209,
            97,
            212,
            71,
            195,
            276,
            6,
            274,
            149,
            239,
            232,
            106,
            9,
            226,
            243,
            22,
            164,
            267,
            47,
            256,
            260,
            137,
            179,
            235,
            215,
            249,
            248,
            218,
            221,
            48,
            270,
            160,
            168,
            10,
            38,
            31,
            233,
            145,
            132,
            78,
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            138,
            231,
            216,
            242,
            95,
            214,
            280,
            192,
            44,
            68,
            205,
            90,
            115,
            41,
            250,
            264,
            127,
            281,
            51,
            228,
            178,
            144,
            143,
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            213,
            191,
            278,
            219,
            110,
            46,
            88,
            272,
            236,
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            4,
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            122,
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            157,
            102,
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            20,
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            26,
            255,
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            58,
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            196,
            119,
            25,
            40,
            24,
            229,
            77,
            65,
            11,
            241,
            146,
            70,
            87,
            112,
            244,
            135,
            201,
            28
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "40",
        "1 -0.68",
        "11 0.28",
        "15 0.2",
        "16 -0.14",
        "17 0.57",
        "18 0.08",
        "19 0.36",
        "2 -0.57",
        "20 -0.15",
        "21 0.18",
        "22 -0.15",
        "23 -0.15",
        "24 -0.18",
        "25 -0.15",
        "26 0.66",
        "28 -0.3",
        "29 -0.15",
        "3 -0.53",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 -0.15",
        "4 -0.65",
        "47 0.4",
        "48 0.37",
        "5 -0.57",
        "50 0.15",
        "53 0.15",
        "54 0.15",
        "55 0.15",
        "56 0.45",
        "57 0.15",
        "58 0.27",
        "59 0.15",
        "6 -0.73",
        "60 0.15",
        "61 0.5",
        "62 0.15",
        "63 0.15",
        "7 0.03"
      }
    },
    {
      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 { 102, 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 {
        "14",
        "1 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 donor",
        "1 7 cation",
        "1 7 donor",
        "3 4 5 26 anion",
        "5 7 24 27 28 29 rings",
        "6 16 18 20 22 23 25 rings",
        "6 27 29 30 31 32 33 rings",
        "6 8 9 10 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 33,
    atom-chiral 3,
    atom-chiral-def 1,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}