PC-Compound ::= {
  id {
    id cid 4643300
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15
    },
    element {
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 5,
        value -1
      },
      {
        aid 6,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      3,
      4,
      8,
      8,
      8,
      9,
      10,
      10
    },
    aid2 {
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      5,
      6,
      7,
      8,
      10,
      15,
      9,
      9,
      11,
      12,
      10,
      13,
      14
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      conformers {
        {
          x {
            { -22688, 10, -4 },
            { -6901, 10, -4 },
            { 40978, 10, -4 },
            { 18347, 10, -4 },
            { -30614, 10, -4 },
            { -24153, 10, -4 },
            { -24143, 10, -4 },
            { 3337, 10, -4 },
            { 16985, 10, -4 },
            { 28852, 10, -4 },
            { 2471, 10, -4 },
            { 2473, 10, -4 },
            { 28521, 10, -4 },
            { 28478, 10, -4 },
            { 41499, 10, -4 }
          },
          y {
            { -496, 10, -4 },
            { 4486, 10, -4 },
            { -845, 10, -4 },
            { 13565, 10, -4 },
            { 12541, 10, -4 },
            { -853, 10, -3 },
            { -8746, 10, -4 },
            { -5236, 10, -4 },
            { 1339, 10, -4 },
            { -8078, 10, -4 },
            { -11369, 10, -4 },
            { -11517, 10, -4 },
            { -1417, 10, -3 },
            { -14547, 10, -4 },
            { 3889, 10, -4 }
          },
          z {
            { 0, 10, 0 },
            { -37, 10, -4 },
            { 33, 10, -4 },
            { -12, 10, -4 },
            { -114, 10, -4 },
            { 1289, 10, -3 },
            { -12754, 10, -4 },
            { 5, 10, -3 },
            { -2, 10, -4 },
            { -55, 10, -4 },
            { 9064, 10, -4 },
            { -8862, 10, -4 },
            { -9126, 10, -4 },
            { 8753, 10, -4 },
            { 8512, 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 "0046D9E400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 122676, 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 { 35573, 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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                "12932741 1 17604142730883270669",
                "12932764 1 18131355253635445512",
                "14325111 11 18410855468987128228",
                "3248919 1 18040992977154408852"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 17443, 10, -2 },
                { 613, 10, -2 },
                { 11, 10, -1 },
                { 84, 10, -2 },
                { 265, 10, -2 },
                { 21, 10, -2 },
                { 1, 10, -2 },
                { -9, 10, -2 },
                { 0, 10, 0 },
                { -23, 10, -2 },
                { -1, 10, -2 },
                { -67, 10, -2 },
                { -25, 10, -2 },
                { 0, 10, 0 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 316286, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1112, 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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            10,
            20,
            18,
            5,
            16,
            3,
            11,
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            19,
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            2,
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            7,
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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 {
        "11",
        "1 1.37",
        "10 0.34",
        "15 0.4",
        "2 -0.55",
        "3 -0.68",
        "4 -0.57",
        "5 -1.03",
        "6 -1.03",
        "7 -1.03",
        "8 0.34",
        "9 0.45"
      }
    },
    {
      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 { 4, 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"
      },
      value slist {
        "7",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "4 1 5 6 7 anion"
      }
    }
  },
  count {
    heavy-atom 10,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}