PC-Compound ::= {
  id {
    id cid 29976669
  },
  atoms {
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      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17
    },
    element {
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      s,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 3,
        value -1
      },
      {
        aid 5,
        value -1
      },
      {
        aid 8,
        value 1
      }
    }
  },
  bonds {
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      1,
      1,
      2,
      2,
      2,
      3,
      4,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10
    },
    aid2 {
      2,
      10,
      5,
      6,
      7,
      11,
      11,
      9,
      15,
      16,
      17,
      10,
      11,
      12,
      13,
      14
    },
    order {
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 8,
      top 11,
      bottom 10,
      below 12,
      parity counterclockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        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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            { 26422, 10, -4 },
            { -19998, 10, -4 },
            { -35463, 10, -4 },
            { 25749, 10, -4 },
            { 28786, 10, -4 },
            { 33906, 10, -4 },
            { -20096, 10, -4 },
            { -17776, 10, -4 },
            { -2709, 10, -4 },
            { -25203, 10, -4 },
            { -22348, 10, -4 },
            { 1561, 10, -4 },
            { -891, 10, -4 },
            { -16102, 10, -4 },
            { -15858, 10, -4 },
            { -30148, 10, -4 }
          },
          y {
            { 406, 10, -4 },
            { -937, 10, -4 },
            { -17029, 10, -4 },
            { -3486, 10, -4 },
            { -11432, 10, -4 },
            { 12513, 10, -4 },
            { -4356, 10, -4 },
            { 18954, 10, -4 },
            { 6448, 10, -4 },
            { 4805, 10, -4 },
            { -5887, 10, -4 },
            { 8582, 10, -4 },
            { 14037, 10, -4 },
            { -3089, 10, -4 },
            { 18191, 10, -4 },
            { 27164, 10, -4 },
            { 20881, 10, -4 }
          },
          z {
            { -7544, 10, -4 },
            { -602, 10, -4 },
            { 2965, 10, -4 },
            { -6936, 10, -4 },
            { 952, 10, -3 },
            { 4558, 10, -4 },
            { -12659, 10, -4 },
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            { 33, 10, -4 },
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            { 11702, 10, -4 },
            { 15006, 10, -4 },
            { -11894, 10, -4 },
            { 208, 10, -3 },
            { -3485, 10, -4 }
          },
          data {
            {
              urn {
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                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "01C9685D00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 148812, 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 { 45797, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
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                "170605 34 18271805795916967272",
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                "8030462 33 18040722445886230816"
              }
            },
            {
              urn {
                label "Shape",
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                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 595, 10, -2 },
                { 141, 10, -2 },
                { 99, 10, -2 },
                { 126, 10, -2 },
                { 19, 10, -2 },
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                { -8, 10, -2 },
                { 9, 10, -2 }
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            {
              urn {
                label "Shape",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 358052, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1292, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            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,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "14",
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        "11 0.91",
        "15 0.45",
        "16 0.45",
        "17 0.45",
        "2 1.57",
        "3 -0.9",
        "4 -0.9",
        "5 -0.82",
        "6 -0.82",
        "7 -0.82",
        "8 -0.85",
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    },
    {
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 4, 10, 0 }
    },
    {
      urn {
        label "Features",
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        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 cation",
        "1 8 donor",
        "3 3 4 11 anion",
        "4 2 5 6 7 anion"
      }
    }
  },
  count {
    heavy-atom 11,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}