PC-Compound ::= {
  id {
    id cid 70679350
  },
  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
    },
    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,
      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,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      20,
      20,
      21,
      21,
      21,
      22,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      29,
      29,
      29,
      30,
      30,
      30
    },
    aid2 {
      22,
      18,
      19,
      8,
      9,
      14,
      12,
      15,
      49,
      13,
      18,
      20,
      19,
      21,
      50,
      10,
      12,
      31,
      13,
      16,
      17,
      11,
      32,
      33,
      15,
      19,
      34,
      35,
      36,
      37,
      38,
      18,
      39,
      40,
      41,
      42,
      44,
      45,
      46,
      43,
      47,
      48,
      22,
      23,
      24,
      51,
      52,
      26,
      27,
      53,
      25,
      54,
      55,
      29,
      30,
      56,
      28,
      57,
      28,
      58,
      59,
      61,
      62,
      63,
      60,
      64,
      65
    },
    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,
      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 4,
      top 12,
      bottom 10,
      below 31,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 10,
      top 15,
      bottom 19,
      below 34,
      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
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.11.26"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.11.26"
          },
          value ivec {
            1,
            44,
            148,
            141,
            92,
            166,
            138,
            165,
            74,
            93,
            172,
            137,
            77,
            176,
            117,
            157,
            144,
            42,
            160,
            177,
            103,
            48,
            123,
            127,
            108,
            95,
            151,
            156,
            147,
            66,
            63,
            129,
            98,
            64,
            174,
            67,
            119,
            52,
            21,
            89,
            122,
            88,
            82,
            163,
            125,
            46,
            133,
            171,
            111,
            23,
            143,
            101,
            128,
            76,
            146,
            96,
            39,
            83,
            57,
            175,
            36,
            170,
            61,
            132,
            22,
            78,
            113,
            118,
            120,
            80,
            60,
            54,
            70,
            152,
            18,
            109,
            116,
            154,
            38,
            131,
            86,
            155,
            14,
            169,
            11,
            149,
            90,
            94,
            164,
            159,
            91,
            173,
            158,
            25,
            105,
            150,
            102,
            19,
            81,
            47,
            139,
            87,
            79,
            130,
            72,
            161,
            50,
            59,
            85,
            84,
            34,
            126,
            58,
            106,
            7,
            71,
            153,
            104,
            73,
            69,
            27,
            140,
            16,
            115,
            32,
            142,
            110,
            31,
            62,
            8,
            37,
            45,
            24,
            68,
            55,
            26,
            124,
            100,
            28,
            40,
            136,
            135,
            65,
            75,
            167,
            30,
            13,
            107,
            51,
            56,
            121,
            5,
            15,
            162,
            20,
            53,
            3,
            99,
            12,
            6,
            168,
            17,
            43,
            41,
            10,
            112,
            114,
            9,
            33,
            49,
            35,
            134,
            97,
            145,
            4,
            29,
            2
          }
        }
      }
    }
  },
  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",
        "11 0.06",
        "12 0.27",
        "13 0.3",
        "14 0.33",
        "15 0.27",
        "18 0.57",
        "19 0.57",
        "2 -0.57",
        "20 0.12",
        "21 0.3",
        "22 0.18",
        "23 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "3 -0.57",
        "4 -0.81",
        "49 0.36",
        "5 -0.9",
        "50 0.37",
        "53 0.15",
        "57 0.15",
        "58 0.15",
        "59 0.15",
        "6 -0.48",
        "7 -0.73",
        "8 0.27",
        "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 { 92, 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 25 29 30 hydrophobe",
        "3 9 16 17 hydrophobe",
        "6 20 22 23 26 27 28 rings",
        "6 4 6 9 13 14 18 rings",
        "6 5 8 10 11 12 15 rings"
      }
    }
  },
  count {
    heavy-atom 30,
    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
  }
}