PC-Compound ::= {
  id {
    id cid 2149
  },
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17
    },
    element {
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      o,
      o,
      n,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
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    aid2 {
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      8,
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      8,
      10,
      11,
      12,
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    },
    order {
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      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 1,
      top 6,
      bottom 7,
      below 9,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
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        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      conformers {
        {
          x {
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            { 23089, 10, -4 },
            { 14792, 10, -4 },
            { -19009, 10, -4 },
            { -10293, 10, -4 },
            { 3368, 10, -4 },
            { -16777, 10, -4 },
            { 13997, 10, -4 },
            { -1712, 10, -3 },
            { 7283, 10, -4 },
            { 2171, 10, -4 },
            { -26363, 10, -4 },
            { -10651, 10, -4 },
            { -25046, 10, -4 },
            { -24013, 10, -4 },
            { -5505, 10, -4 },
            { 301, 10, -2 }
          },
          y {
            { 18744, 10, -4 },
            { -10286, 10, -4 },
            { 6507, 10, -4 },
            { -16973, 10, -4 },
            { 5321, 10, -4 },
            { 399, 10, -4 },
            { -3114, 10, -4 },
            { -599, 10, -4 },
            { 5627, 10, -4 },
            { 7265, 10, -4 },
            { -9458, 10, -4 },
            { 1427, 10, -4 },
            { -2844, 10, -4 },
            { -17293, 10, -4 },
            { -21821, 10, -4 },
            { 24118, 10, -4 },
            { -10856, 10, -4 }
          },
          z {
            { -558, 10, -4 },
            { -2376, 10, -4 },
            { 10417, 10, -4 },
            { 1844, 10, -4 },
            { -5303, 10, -4 },
            { -10257, 10, -4 },
            { 5738, 10, -4 },
            { 495, 10, -4 },
            { -13889, 10, -4 },
            { -17855, 10, -4 },
            { -149, 10, -2 },
            { 8533, 10, -4 },
            { 1482, 10, -3 },
            { -636, 10, -3 },
            { 928, 10, -3 },
            { -7787, 10, -4 },
            { 4462, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0000086500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 38437, 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 { 35582, 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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                "5084963 1 16271344353930108268",
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            },
            {
              urn {
                label "Shape",
                name "Multipoles",
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                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 261132, 10, -3 }
            },
            {
              urn {
                label "Shape",
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                version "1.8.3",
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                source "openeye.com",
                release "2012.11.26"
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          }
        }
      },
      data {
        {
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            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          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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        "15 0.36",
        "16 0.4",
        "17 0.5",
        "2 -0.65",
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        "5 0.28",
        "6 0.06",
        "7 0.27",
        "8 0.66"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 3, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
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        "1 1 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 cation",
        "1 4 donor",
        "3 2 3 8 anion"
      }
    }
  },
  count {
    heavy-atom 8,
    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
  }
}