PC-Compound ::= {
  id {
    id cid 70679351
  },
  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,
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      31,
      32,
      33,
      34,
      35,
      36,
      37,
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      40,
      41,
      42,
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      45,
      46,
      47,
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      49,
      50,
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      55,
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      61,
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      65,
      66,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77
    },
    element {
      cl,
      o,
      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
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      c,
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      c,
      c,
      c,
      c,
      c,
      c,
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      h,
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      h,
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      h,
      h,
      h,
      h,
      h,
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      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,
      20,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      25,
      26,
      27,
      27,
      28,
      28,
      28,
      29,
      29,
      29,
      30,
      30,
      30,
      31,
      31,
      31,
      32,
      32,
      33,
      33,
      34
    },
    aid2 {
      26,
      18,
      19,
      8,
      9,
      14,
      12,
      15,
      47,
      13,
      18,
      21,
      19,
      20,
      55,
      10,
      12,
      35,
      13,
      16,
      17,
      11,
      36,
      37,
      15,
      19,
      38,
      39,
      40,
      41,
      42,
      18,
      43,
      44,
      45,
      46,
      48,
      49,
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      22,
      23,
      54,
      26,
      27,
      25,
      56,
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      24,
      58,
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      28,
      29,
      60,
      30,
      31,
      61,
      32,
      33,
      62,
      69,
      70,
      73,
      66,
      67,
      68,
      63,
      64,
      65,
      71,
      72,
      74,
      34,
      75,
      34,
      76,
      77
    },
    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,
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      single,
      single,
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      single,
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      single,
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      double,
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      single,
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      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 4,
      top 12,
      bottom 10,
      below 35,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 10,
      top 15,
      bottom 19,
      below 38,
      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,
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        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      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 {
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            78,
            131,
            34,
            173,
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            33,
            153,
            119,
            14,
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            138,
            144,
            137,
            71,
            49,
            129,
            38,
            63,
            74,
            171,
            73,
            167,
            110,
            41,
            22,
            58,
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            81,
            115,
            29,
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            85,
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            28,
            112,
            116,
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            159,
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            70,
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            2,
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            30,
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          }
        }
      }
    }
  },
  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 0.3",
        "21 0.12",
        "26 0.18",
        "27 -0.15",
        "3 -0.57",
        "32 -0.15",
        "33 -0.15",
        "34 -0.15",
        "4 -0.81",
        "47 0.36",
        "5 -0.9",
        "55 0.37",
        "6 -0.48",
        "62 0.15",
        "7 -0.73",
        "75 0.15",
        "76 0.15",
        "77 0.15",
        "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 { 112, 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 {
        "12",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 cation",
        "1 5 cation",
        "1 5 donor",
        "1 7 donor",
        "3 24 28 29 hydrophobe",
        "3 25 30 31 hydrophobe",
        "3 9 16 17 hydrophobe",
        "6 21 26 27 32 33 34 rings",
        "6 4 6 9 13 14 18 rings",
        "6 5 8 10 11 12 15 rings"
      }
    }
  },
  count {
    heavy-atom 34,
    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
  }
}