PC-Compound ::= {
  id {
    id cid 70611667
  },
  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
    },
    element {
      s,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
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      11,
      11,
      12,
      12,
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      16,
      17,
      17,
      17,
      18,
      18,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24
    },
    aid2 {
      12,
      14,
      13,
      15,
      32,
      15,
      16,
      19,
      38,
      19,
      10,
      13,
      14,
      11,
      16,
      30,
      11,
      12,
      25,
      13,
      26,
      27,
      28,
      15,
      29,
      17,
      18,
      19,
      31,
      20,
      21,
      22,
      33,
      23,
      34,
      24,
      35,
      24,
      36,
      37
    },
    order {
      single,
      single,
      double,
      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,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 8,
      top 11,
      bottom 12,
      below 25,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 9,
      top 10,
      bottom 13,
      below 26,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 1,
      top 8,
      bottom 15,
      below 29,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 16,
      top 18,
      bottom 19,
      below 31,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
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        6,
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        22,
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        24,
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        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.11.26"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.11.26"
          },
          value ivec {
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            362,
            154,
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            350,
            41,
            292,
            411,
            364,
            345,
            449,
            322,
            73,
            227,
            80,
            170,
            151,
            189,
            305,
            439,
            273,
            46,
            94,
            442,
            185,
            409,
            74,
            399,
            349,
            444,
            89,
            169,
            245,
            327,
            34,
            373,
            177,
            135,
            271,
            187,
            60,
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            353,
            387,
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            101,
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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 {
        "32",
        "1 -0.46",
        "10 0.22",
        "11 0.28",
        "12 0.23",
        "13 0.58",
        "14 0.59",
        "15 0.66",
        "16 0.57",
        "17 0.27",
        "18 -0.14",
        "19 0.66",
        "2 -0.57",
        "20 -0.15",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "3 -0.65",
        "30 0.37",
        "32 0.5",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.5",
        "4 -0.57",
        "5 -0.57",
        "6 -0.65",
        "7 -0.57",
        "8 -0.59",
        "9 -0.65"
      }
    },
    {
      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 { 68, 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 {
        "13",
        "1 17 anion",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 9 donor",
        "3 3 4 15 anion",
        "3 6 7 19 anion",
        "4 8 10 11 13 rings",
        "6 18 20 21 22 23 24 rings",
        "7 1 8 10 11 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 24,
    atom-chiral 4,
    atom-chiral-def 0,
    atom-chiral-undef 4,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}