PC-Compound ::= {
  id {
    id cid 70679349
  },
  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,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63,
      64,
      65,
      66,
      67,
      68
    },
    element {
      cl,
      o,
      o,
      n,
      n,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      21,
      21,
      22,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      30,
      30,
      30,
      31,
      31,
      31
    },
    aid2 {
      23,
      19,
      20,
      9,
      10,
      15,
      13,
      16,
      46,
      14,
      19,
      21,
      20,
      22,
      53,
      10,
      11,
      13,
      32,
      14,
      17,
      18,
      33,
      34,
      12,
      35,
      36,
      16,
      20,
      37,
      38,
      39,
      40,
      41,
      19,
      42,
      43,
      44,
      45,
      47,
      48,
      49,
      50,
      51,
      52,
      23,
      24,
      25,
      54,
      55,
      27,
      28,
      56,
      26,
      57,
      58,
      30,
      31,
      59,
      29,
      60,
      29,
      61,
      62,
      63,
      64,
      68,
      65,
      66,
      67
    },
    order {
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 10,
      top 13,
      bottom 11,
      below 32,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 11,
      top 16,
      bottom 20,
      below 37,
      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,
        64,
        65,
        66,
        67,
        68
      },
      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,
            34,
            162,
            114,
            150,
            62,
            110,
            144,
            79,
            141,
            29,
            113,
            97,
            124,
            27,
            72,
            152,
            123,
            136,
            36,
            71,
            121,
            115,
            109,
            127,
            8,
            77,
            131,
            85,
            118,
            73,
            22,
            18,
            140,
            70,
            107,
            87,
            155,
            63,
            149,
            137,
            49,
            99,
            23,
            57,
            26,
            15,
            139,
            105,
            38,
            59,
            102,
            143,
            48,
            153,
            66,
            135,
            21,
            112,
            60,
            58,
            17,
            74,
            30,
            142,
            116,
            75,
            24,
            132,
            56,
            61,
            81,
            89,
            146,
            93,
            52,
            82,
            20,
            108,
            126,
            119,
            161,
            120,
            55,
            100,
            90,
            125,
            67,
            16,
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            37,
            111,
            133,
            122,
            43,
            69,
            84,
            10,
            51,
            54,
            157,
            64,
            91,
            83,
            25,
            40,
            103,
            86,
            145,
            128,
            19,
            134,
            68,
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            101,
            129,
            104,
            4,
            160,
            7,
            106,
            39,
            130,
            159,
            151,
            42,
            31,
            12,
            148,
            47,
            13,
            28,
            41,
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            53,
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            147,
            88,
            32,
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            76,
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            94,
            3,
            117,
            14,
            9,
            50,
            2,
            95,
            44,
            6,
            33
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "29",
        "1 -0.18",
        "10 0.27",
        "12 0.06",
        "13 0.27",
        "14 0.3",
        "15 0.33",
        "16 0.27",
        "19 0.57",
        "2 -0.57",
        "20 0.57",
        "21 0.12",
        "22 0.3",
        "23 0.18",
        "24 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.57",
        "4 -0.81",
        "46 0.36",
        "5 -0.9",
        "53 0.37",
        "56 0.15",
        "6 -0.48",
        "60 0.15",
        "61 0.15",
        "62 0.15",
        "7 -0.73",
        "9 0.27"
      }
    },
    {
      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 { 102, 10, -1 }
    },
    {
      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 {
        "11",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 cation",
        "1 5 cation",
        "1 5 donor",
        "1 7 donor",
        "3 26 30 31 hydrophobe",
        "3 9 17 18 hydrophobe",
        "6 21 23 24 27 28 29 rings",
        "6 4 6 9 14 15 19 rings",
        "6 5 8 11 12 13 16 rings"
      }
    }
  },
  count {
    heavy-atom 31,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}