PC-Compound ::= {
  id {
    id cid 70541828
  },
  atoms {
    aid {
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      2,
      3,
      4,
      5,
      6,
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      63
    },
    element {
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      o,
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      n,
      n,
      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,
      h,
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      h,
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
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      7,
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      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      28,
      28,
      28,
      29,
      29,
      29,
      30,
      30,
      30
    },
    aid2 {
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      25,
      28,
      26,
      29,
      27,
      30,
      11,
      12,
      13,
      14,
      15,
      17,
      16,
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      19,
      10,
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      32,
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      12,
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      35,
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      14,
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      16,
      41,
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      20,
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      25,
      54,
      27,
      27,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
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      single,
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      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 20,
      ltop 19,
      lbottom 51,
      right 21,
      rtop 22,
      rbottom 52,
      parity any,
      type planar
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        3,
        4,
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        6,
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        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
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            56,
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            64,
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            14,
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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "32",
        "1 -0.57",
        "11 0.3",
        "12 0.3",
        "13 0.57",
        "14 0.33",
        "15 0.27",
        "16 0.3",
        "17 0.27",
        "18 0.3",
        "19 0.62",
        "2 -0.57",
        "20 -0.14",
        "21 -0.18",
        "22 0.03",
        "23 -0.15",
        "24 -0.15",
        "25 0.08",
        "26 0.08",
        "27 0.08",
        "28 0.28",
        "29 0.28",
        "3 -0.36",
        "30 0.28",
        "4 -0.36",
        "5 -0.36",
        "51 0.15",
        "52 0.15",
        "53 0.15",
        "54 0.15",
        "6 -0.66",
        "7 -0.81",
        "8 -0.66"
      }
    },
    {
      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 { 13, 10, 0 }
    },
    {
      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 {
        "8",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 7 cation",
        "5 6 9 10 11 12 rings",
        "6 22 23 24 25 26 27 rings"
      }
    }
  },
  count {
    heavy-atom 30,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}