PC-Compound ::= {
  id {
    id cid 70089300
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      21,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      28,
      28,
      28
    },
    aid2 {
      11,
      14,
      12,
      40,
      13,
      41,
      15,
      49,
      19,
      53,
      11,
      17,
      21,
      16,
      22,
      42,
      20,
      21,
      17,
      27,
      22,
      27,
      12,
      29,
      13,
      30,
      14,
      31,
      15,
      32,
      33,
      34,
      18,
      19,
      35,
      20,
      23,
      36,
      37,
      24,
      38,
      22,
      39,
      25,
      43,
      44,
      26,
      45,
      46,
      28,
      47,
      48,
      50,
      51,
      52,
      54,
      55,
      56,
      57
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 1,
      top 6,
      bottom 12,
      below 29,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 2,
      top 11,
      bottom 13,
      below 30,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 3,
      top 12,
      bottom 14,
      below 31,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 1,
      top 13,
      bottom 15,
      below 32,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 7,
      top 18,
      bottom 19,
      below 35,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 5,
      top 16,
      bottom 24,
      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,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      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,
            19,
            67,
            144,
            85,
            191,
            109,
            116,
            123,
            99,
            114,
            128,
            170,
            78,
            98,
            190,
            100,
            183,
            142,
            55,
            180,
            150,
            60,
            90,
            122,
            172,
            49,
            158,
            185,
            151,
            193,
            168,
            181,
            176,
            178,
            115,
            120,
            65,
            62,
            162,
            143,
            58,
            171,
            74,
            91,
            179,
            160,
            146,
            17,
            34,
            113,
            105,
            14,
            30,
            82,
            59,
            76,
            119,
            40,
            75,
            167,
            46,
            184,
            139,
            53,
            24,
            166,
            13,
            77,
            186,
            182,
            159,
            121,
            102,
            187,
            152,
            86,
            88,
            52,
            134,
            126,
            101,
            54,
            154,
            26,
            32,
            27,
            38,
            163,
            92,
            71,
            161,
            83,
            47,
            155,
            96,
            111,
            15,
            57,
            148,
            72,
            141,
            110,
            9,
            108,
            16,
            36,
            41,
            69,
            169,
            31,
            66,
            124,
            51,
            136,
            56,
            37,
            8,
            79,
            97,
            192,
            33,
            11,
            125,
            87,
            118,
            44,
            145,
            5,
            25,
            194,
            48,
            43,
            103,
            18,
            107,
            89,
            156,
            175,
            137,
            61,
            29,
            173,
            84,
            64,
            20,
            23,
            106,
            177,
            174,
            104,
            138,
            165,
            117,
            68,
            39,
            140,
            35,
            130,
            164,
            7,
            95,
            80,
            3,
            94,
            127,
            12,
            10,
            4,
            112,
            42,
            133,
            6,
            63,
            147,
            153,
            2,
            132,
            22,
            189,
            149,
            28,
            21,
            93,
            135,
            73,
            45,
            81,
            70,
            129,
            157,
            131,
            188,
            50
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "29",
        "1 -0.56",
        "10 -0.62",
        "11 0.54",
        "12 0.28",
        "13 0.28",
        "14 0.28",
        "15 0.28",
        "16 0.37",
        "17 0.11",
        "19 0.28",
        "2 -0.68",
        "20 0.23",
        "21 0.04",
        "22 0.41",
        "27 0.47",
        "3 -0.68",
        "39 0.15",
        "4 -0.68",
        "40 0.4",
        "41 0.4",
        "42 0.4",
        "49 0.4",
        "5 -0.68",
        "53 0.4",
        "54 0.15",
        "6 0.05",
        "7 -0.87",
        "8 -0.57",
        "9 -0.57"
      }
    },
    {
      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 { 1, 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 {
        "19",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 2 donor",
        "1 26 hydrophobe",
        "1 28 hydrophobe",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 5 donor",
        "1 7 cation",
        "1 7 donor",
        "3 6 8 21 cation",
        "3 6 9 17 cation",
        "3 9 10 27 cation",
        "5 1 11 12 13 14 rings",
        "5 6 8 17 20 21 rings",
        "6 9 10 17 20 22 27 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 6,
    atom-chiral-def 4,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}