PC-Compound ::= {
  id {
    id cid 62817
  },
  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 {
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12
    },
    aid2 {
      9,
      32,
      9,
      4,
      6,
      8,
      9,
      5,
      13,
      14,
      7,
      15,
      16,
      10,
      17,
      18,
      11,
      12,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31
    },
    order {
      single,
      single,
      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
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 4,
      top 6,
      bottom 8,
      below 9,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
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        6,
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        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      conformers {
        {
          x {
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            { -124, 10, -2 },
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            { 12747, 10, -4 },
            { -15782, 10, -4 },
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            { -19832, 10, -4 },
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          y {
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            { -11364, 10, -4 },
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            { -4287, 10, -4 },
            { 30692, 10, -4 }
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          z {
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            { 1318, 10, -3 },
            { 624, 10, -3 },
            { -17467, 10, -4 },
            { -16683, 10, -4 },
            { -7399, 10, -4 },
            { -2293, 10, -4 }
          },
          data {
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                version "2.1",
                software "PubChem",
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                release "2009.12.11"
              },
              value sval "0000F56100000001"
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            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 212017, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 35592, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
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                "8030462 33 17603860126778677658",
                "81228 2 18337107989891360299"
              }
            },
            {
              urn {
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                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
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            {
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                source "ncbi.nlm.nih.gov",
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              value fval { 438214, 10, -3 }
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            {
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      data {
        {
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        {
          urn {
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          value ivec {
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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
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        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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    },
    {
      urn {
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        release "2012.01.18"
      },
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    {
      urn {
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        source "openeye.com",
        release "2012.02.08"
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        "1 2 acceptor",
        "1 8 hydrophobe",
        "3 1 2 9 anion",
        "3 7 11 12 hydrophobe",
        "5 3 4 5 6 7 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}