PC-Compound ::= {
  id {
    id cid 6180719
  },
  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
    },
    element {
      s,
      o,
      n,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
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      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      17,
      17,
      17
    },
    aid2 {
      8,
      16,
      3,
      32,
      10,
      6,
      16,
      17,
      7,
      16,
      7,
      9,
      10,
      18,
      11,
      19,
      20,
      12,
      14,
      21,
      22,
      13,
      23,
      24,
      15,
      25,
      26,
      15,
      27,
      28,
      29,
      30,
      31
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 1,
      top 9,
      bottom 10,
      below 18,
      parity any,
      type tetrahedral
    },
    planar {
      left 3,
      ltop -1,
      lbottom 2,
      right 10,
      rtop 12,
      rbottom 8,
      parity opposite,
      type planar
    },
    planar {
      left 14,
      ltop 11,
      lbottom 27,
      right 15,
      rtop 13,
      rbottom 28,
      parity same,
      type planar
    }
  },
  coords {
    {
      type {
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        computed,
        units-angstroms
      },
      aid {
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        6,
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        11,
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        16,
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        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      conformers {
        {
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          y {
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          z {
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            { 8156, 10, -4 },
            { -9929, 10, -4 },
            { 6746, 10, -4 },
            { -6273, 10, -4 },
            { -20877, 10, -4 }
          },
          data {
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                release "2009.12.11"
              },
              value sval "005E4F6F00000002"
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            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
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                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 417231, 10, -4 }
            },
            {
              urn {
                label "Feature",
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                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 20297, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
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            },
            {
              urn {
                label "Shape",
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                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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            },
            {
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                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
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            {
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                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1896, 10, -1 }
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          }
        }
      },
      data {
        {
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            label "Conformer",
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            release "2009.12.11"
          },
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        },
        {
          urn {
            label "Diverse Conformer",
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            datatype uintvec,
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          value ivec {
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        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "10 0.33",
        "11 0.14",
        "12 0.06",
        "13 0.14",
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        "16 0.24",
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    },
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        release "2012.01.18"
      },
      value fval { 3, 10, 0 }
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    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "4",
        "1 2 anion",
        "1 3 acceptor",
        "3 4 5 16 cation",
        "5 4 5 6 7 16 rings"
      }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 2,
    bond-chiral-def 2,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}