PC-Compound ::= {
  id {
    id cid 4096595
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 4,
        value -1
      },
      {
        aid 6,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      17,
      18,
      18,
      19,
      19,
      20
    },
    aid2 {
      15,
      16,
      15,
      16,
      6,
      6,
      17,
      8,
      9,
      15,
      21,
      10,
      16,
      22,
      11,
      13,
      23,
      12,
      14,
      24,
      12,
      17,
      18,
      14,
      25,
      26,
      19,
      20,
      27,
      20,
      28,
      29
    },
    order {
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 8,
      top 9,
      bottom 15,
      below 21,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 7,
      top 10,
      bottom 16,
      below 22,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 7,
      top 11,
      bottom 13,
      below 23,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 8,
      top 12,
      bottom 14,
      below 24,
      parity any,
      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
      },
      conformers {
        {
          x {
            { 17898, 10, -4 },
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            { -39366, 10, -4 },
            { -24964, 10, -4 },
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            { 246, 10, -3 },
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            { -1035, 10, -4 },
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            { -6864, 10, -4 },
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            { 16272, 10, -4 },
            { 5799, 10, -4 },
            { -32179, 10, -4 },
            { -16562, 10, -4 }
          },
          y {
            { 118, 10, -2 },
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            { -631, 10, -3 },
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            { 15903, 10, -4 },
            { -20957, 10, -4 },
            { 3252, 10, -4 },
            { -15984, 10, -4 },
            { -32978, 10, -4 },
            { -14446, 10, -4 },
            { -32843, 10, -4 }
          },
          z {
            { 16045, 10, -4 },
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            { -13062, 10, -4 },
            { -9572, 10, -4 },
            { -16231, 10, -4 },
            { -7919, 10, -4 },
            { -35808, 10, -4 },
            { -31931, 10, -4 },
            { 806, 10, -3 },
            { 15268, 10, -4 },
            { 18855, 10, -4 }
          },
          data {
            {
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                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "003E825300000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 735275, 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 { 40781, 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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                "12011746 2 18335690693606771590",
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                "12716301 132 18263380216068233107",
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                "20691752 17 18121521063113672281",
                "20905425 154 17840575999151303449",
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                "22344851 262 17345733279241083060",
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                "23559900 14 18120964757997021382",
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                "598444 67 17971729122193966394",
                "81228 2 16906704685876918462"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 197, 10, -2 },
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                { 73, 10, -2 },
                { 81, 10, -2 },
                { -126, 10, -2 },
                { 3, 10, -2 },
                { 64, 10, -2 }
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            },
            {
              urn {
                label "Shape",
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 86572, 10, -2 }
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            {
              urn {
                label "Shape",
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                source "openeye.com",
                release "2012.11.26"
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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 "2010.07.16"
          },
          value ivec {
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            2,
            4
          }
        }
      }
    }
  },
  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 -0.14",
        "12 -0.14",
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        "14 -0.29",
        "15 0.66",
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        "17 0.13",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
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        "26 0.15",
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        "28 0.15",
        "29 0.15",
        "3 -0.57",
        "4 -0.52",
        "5 -0.52",
        "6 0.91",
        "7 0.06",
        "8 0.06",
        "9 0.28"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 12, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "1 3 acceptor",
        "1 4 acceptor",
        "1 4 anion",
        "1 5 acceptor",
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        "6 11 12 17 18 19 20 rings",
        "8 7 8 9 10 11 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 20,
    atom-chiral 4,
    atom-chiral-def 0,
    atom-chiral-undef 4,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}