PC-Compound ::= {
  id {
    id cid 439467
  },
  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
    },
    element {
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      8,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16
    },
    aid2 {
      2,
      7,
      8,
      9,
      12,
      13,
      27,
      14,
      28,
      15,
      25,
      16,
      26,
      29,
      30,
      11,
      23,
      24,
      13,
      14,
      17,
      15,
      16,
      18,
      15,
      19,
      16,
      20,
      21,
      22
    },
    order {
      single,
      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
    }
  },
  stereo {
    tetrahedral {
      center 13,
      above 3,
      top 15,
      bottom 11,
      below 19,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 4,
      top 11,
      bottom 16,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 5,
      top 13,
      bottom 12,
      below 21,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 6,
      top 12,
      bottom 14,
      below 22,
      parity clockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      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
      },
      conformers {
        {
          x {
            { -282, 10, -2 },
            { -14655, 10, -4 },
            { 32452, 10, -4 },
            { 18571, 10, -4 },
            { 6262, 10, -4 },
            { -5954, 10, -4 },
            { -3985, 10, -3 },
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            { -2443, 10, -4 },
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            { 14642, 10, -4 },
            { 884, 10, -3 },
            { -169, 10, -4 },
            { 34478, 10, -4 },
            { -3634, 10, -4 },
            { 24552, 10, -4 },
            { 16043, 10, -4 },
            { 8968, 10, -4 },
            { -5262, 10, -4 },
            { 28906, 10, -4 },
            { 23764, 10, -4 },
            { 13526, 10, -4 },
            { -14356, 10, -4 },
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            { 13148, 10, -4 },
            { -49104, 10, -4 },
            { -3717, 10, -3 }
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          y {
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            { -2623, 10, -3 },
            { 19672, 10, -4 },
            { -9968, 10, -4 },
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            { 1364, 10, -3 },
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            { -3776, 10, -4 },
            { -8612, 10, -4 },
            { 14139, 10, -4 },
            { -13249, 10, -4 },
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            { 9243, 10, -4 },
            { -3866, 10, -4 },
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            { 7079, 10, -4 },
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            { -32057, 10, -4 },
            { 16203, 10, -4 },
            { -9628, 10, -4 },
            { 16261, 10, -4 },
            { -6713, 10, -4 },
            { 3123, 10, -4 }
          },
          z {
            { 855, 10, -4 },
            { 359, 10, -3 },
            { 5445, 10, -4 },
            { 18677, 10, -4 },
            { -3472, 10, -4 },
            { -5898, 10, -4 },
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            { 1968, 10, -4 },
            { 3388, 10, -4 },
            { -1434, 10, -4 },
            { -12844, 10, -4 },
            { -13086, 10, -4 },
            { 4182, 10, -4 },
            { 1286, 10, -3 },
            { 1299, 10, -3 },
            { -24152, 10, -4 },
            { -18442, 10, -4 },
            { -663, 10, -4 },
            { -9241, 10, -4 },
            { 14093, 10, -4 },
            { 24709, 10, -4 },
            { 6791, 10, -4 },
            { -19585, 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 "0006B4AB00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 121359, 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 { 76176, 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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                "528886 8 18335430113693448044",
                "53812653 166 18200034087322647072",
                "8030462 33 18342457049810105685",
                "81228 2 16899901886955906819"
              }
            },
            {
              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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                { 119, 10, -2 },
                { 383, 10, -2 },
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                { -4, 10, -1 },
                { -7, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
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                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 553878, 10, -3 }
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            {
              urn {
                label "Shape",
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                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1684, 10, -1 }
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          }
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      },
      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 "2010.05.05"
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          value ivec {
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            2,
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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 {
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        "11 0.27",
        "12 0.28",
        "13 0.28",
        "14 0.28",
        "15 0.28",
        "16 0.28",
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        "25 0.4",
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        "29 0.5",
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        "30 0.5",
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        "5 -0.68",
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    },
    {
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        software "OEChem",
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        release "2012.01.18"
      },
      value fval { 32, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "1 6 donor",
        "1 7 acceptor",
        "1 8 acceptor",
        "1 9 acceptor",
        "4 1 7 8 9 anion",
        "6 11 12 13 14 15 16 rings"
      }
    }
  },
  count {
    heavy-atom 16,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}