PC-Compound ::= {
  id {
    id cid 70679364
  },
  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,
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      33,
      34,
      35,
      36,
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      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
    },
    element {
      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,
      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
    },
    charge {
      {
        aid 5,
        value -1
      },
      {
        aid 8,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
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      9,
      9,
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      10,
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      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      31
    },
    aid2 {
      17,
      19,
      25,
      32,
      62,
      32,
      8,
      8,
      25,
      26,
      58,
      30,
      10,
      11,
      33,
      34,
      12,
      35,
      36,
      13,
      37,
      38,
      14,
      39,
      40,
      15,
      41,
      42,
      16,
      43,
      44,
      17,
      45,
      46,
      18,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      20,
      21,
      22,
      54,
      23,
      55,
      24,
      25,
      24,
      56,
      57,
      27,
      28,
      29,
      32,
      31,
      59,
      30,
      60,
      31,
      61
    },
    order {
      single,
      single,
      double,
      single,
      single,
      double,
      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,
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      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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        18,
        19,
        20,
        21,
        22,
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        24,
        25,
        26,
        27,
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        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
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.11.26"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.11.26"
          },
          value ivec {
            1,
            84,
            108,
            12,
            70,
            48,
            89,
            19,
            85,
            87,
            45,
            27,
            23,
            65,
            82,
            100,
            92,
            50,
            119,
            124,
            22,
            20,
            102,
            132,
            25,
            75,
            72,
            76,
            99,
            26,
            127,
            52,
            113,
            61,
            29,
            134,
            104,
            129,
            34,
            95,
            63,
            37,
            47,
            21,
            74,
            131,
            17,
            135,
            98,
            10,
            103,
            71,
            121,
            81,
            66,
            55,
            120,
            116,
            112,
            13,
            36,
            110,
            106,
            11,
            128,
            114,
            123,
            41,
            91,
            4,
            31,
            43,
            122,
            58,
            97,
            115,
            6,
            59,
            8,
            94,
            111,
            15,
            96,
            133,
            18,
            5,
            125,
            46,
            60,
            126,
            93,
            78,
            80,
            57,
            101,
            42,
            88,
            30,
            64,
            77,
            32,
            109,
            90,
            7,
            39,
            33,
            83,
            107,
            86,
            69,
            51,
            117,
            28,
            40,
            35,
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            2,
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            68,
            73,
            16,
            54,
            44,
            105,
            49,
            38,
            3,
            24,
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            67,
            14,
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            62
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "32",
        "1 -0.36",
        "17 0.28",
        "19 0.08",
        "2 -0.57",
        "20 -0.15",
        "21 -0.15",
        "22 0.09",
        "23 -0.15",
        "24 -0.15",
        "25 0.54",
        "26 0.12",
        "27 0.09",
        "28 -0.15",
        "29 -0.15",
        "3 -0.65",
        "30 0.13",
        "31 -0.15",
        "32 0.63",
        "4 -0.57",
        "5 -0.52",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "57 0.15",
        "58 0.37",
        "59 0.15",
        "6 -0.52",
        "60 0.15",
        "61 0.15",
        "62 0.5",
        "7 -0.55",
        "8 0.91"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.9.0",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 15, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.3",
        software "OEShape",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "12",
        "1 1 acceptor",
        "1 18 hydrophobe",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 5 anion",
        "1 6 acceptor",
        "1 7 donor",
        "3 3 4 32 anion",
        "6 19 20 21 22 23 24 rings",
        "6 26 27 28 29 30 31 rings"
      }
    }
  },
  count {
    heavy-atom 32,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 5
  }
}