PC-Compound ::= {
  id {
    id cid 70680599
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
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      21,
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      65,
      66,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74,
      75
    },
    element {
      o,
      o,
      o,
      o,
      o,
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      c,
      c,
      c,
      c,
      c,
      c,
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      c,
      c,
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      c,
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      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
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      h,
      h,
      h,
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      24,
      24,
      24,
      25,
      25,
      26,
      27,
      27,
      28,
      28,
      28,
      29,
      30,
      30,
      31,
      32,
      32,
      33,
      33,
      34,
      34,
      35,
      35,
      36,
      36,
      36
    },
    aid2 {
      8,
      10,
      20,
      26,
      23,
      62,
      21,
      26,
      29,
      23,
      29,
      61,
      9,
      11,
      37,
      13,
      38,
      39,
      12,
      15,
      40,
      14,
      41,
      42,
      13,
      43,
      44,
      19,
      17,
      45,
      46,
      16,
      47,
      18,
      22,
      21,
      48,
      49,
      20,
      50,
      51,
      52,
      53,
      23,
      54,
      24,
      55,
      56,
      57,
      58,
      25,
      59,
      60,
      27,
      28,
      30,
      31,
      63,
      64,
      65,
      66,
      32,
      31,
      67,
      68,
      33,
      69,
      34,
      70,
      35,
      71,
      36,
      72,
      73,
      74,
      75
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
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      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,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 1,
      top 11,
      bottom 9,
      below 37,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 1,
      top 12,
      bottom 15,
      below 40,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 20,
      above 2,
      top 18,
      bottom 23,
      below 54,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 3,
      top 20,
      bottom 7,
      below 58,
      parity counterclockwise,
      type tetrahedral
    },
    planar {
      left 15,
      ltop 10,
      lbottom 47,
      right 16,
      rtop 22,
      rbottom 18,
      parity opposite,
      type planar
    },
    planar {
      left 25,
      ltop 24,
      lbottom 28,
      right 27,
      rtop 31,
      rbottom 63,
      parity same,
      type planar
    },
    planar {
      left 30,
      ltop 26,
      lbottom 67,
      right 31,
      rtop 68,
      rbottom 27,
      parity opposite,
      type planar
    },
    planar {
      left 32,
      ltop 29,
      lbottom 69,
      right 33,
      rtop 34,
      rbottom 70,
      parity same,
      type planar
    },
    planar {
      left 34,
      ltop 33,
      lbottom 71,
      right 35,
      rtop 72,
      rbottom 36,
      parity opposite,
      type planar
    }
  },
  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,
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        30,
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        33,
        34,
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        38,
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        41,
        42,
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        49,
        50,
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        53,
        54,
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        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      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 {
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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 {
        "46",
        "1 -0.56",
        "10 0.42",
        "12 0.14",
        "13 -0.28",
        "15 -0.29",
        "16 -0.28",
        "17 0.06",
        "18 0.14",
        "19 -0.3",
        "2 -0.43",
        "20 0.28",
        "21 0.45",
        "22 0.14",
        "23 0.58",
        "24 0.2",
        "25 -0.28",
        "26 0.71",
        "27 -0.15",
        "28 0.14",
        "29 0.62",
        "3 -0.68",
        "30 -0.14",
        "31 -0.15",
        "32 -0.14",
        "33 -0.15",
        "34 -0.15",
        "35 -0.29",
        "36 0.14",
        "4 -0.57",
        "47 0.15",
        "5 -0.57",
        "52 0.15",
        "53 0.15",
        "6 -0.57",
        "61 0.37",
        "62 0.4",
        "63 0.15",
        "67 0.15",
        "68 0.15",
        "69 0.15",
        "7 -0.73",
        "70 0.15",
        "71 0.15",
        "72 0.15",
        "8 0.28",
        "9 0.14"
      }
    },
    {
      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 { 7, 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 {
        "9",
        "1 1 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 36 hydrophobe",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 donor",
        "6 1 8 9 10 12 13 rings"
      }
    }
  },
  count {
    heavy-atom 36,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 5,
    bond-chiral-def 5,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 90
  }
}