PC-Compounds ::= {
  {
    id {
      id cid 7452
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value -1
        },
        {
          aid 5,
          value 1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12
      },
      aid2 {
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        6,
        5,
        6,
        7,
        8,
        9,
        10,
        9,
        11,
        13,
        12,
        14,
        12,
        15,
        16
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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,
          16
        },
        conformers {
          {
            x {
              { -35133, 10, -4 },
              { 3513, 10, -3 },
              { -24161, 10, -4 },
              { 24166, 10, -4 },
              { -24382, 10, -4 },
              { 24382, 10, -4 },
              { -12082, 10, -4 },
              { 12078, 10, -4 },
              { -4, 10, -4 },
              { -12078, 10, -4 },
              { 1208, 10, -3 },
              { 2, 10, -4 },
              { -4, 10, -4 },
              { -21293, 10, -4 },
              { 21295, 10, -4 },
              { 4, 10, -4 }
            },
            y {
              { 446, 10, -4 },
              { 451, 10, -4 },
              { -18568, 10, -4 },
              { -18568, 10, -4 },
              { -6023, 10, -4 },
              { -6023, 10, -4 },
              { 1075, 10, -4 },
              { 107, 10, -3 },
              { -5903, 10, -4 },
              { 15025, 10, -4 },
              { 1502, 10, -3 },
              { 21997, 10, -4 },
              { -16778, 10, -4 },
              { 20792, 10, -4 },
              { 20785, 10, -4 },
              { 32859, 10, -4 }
            },
            z {
              { -4, 10, -4 },
              { -12, 10, -4 },
              { -3, 10, -4 },
              { 5, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { 5, 10, -4 },
              { 5, 10, -4 },
              { 0, 10, 0 },
              { 3, 10, -4 },
              { 1, 10, -4 },
              { 4, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { -1, 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 "00001D1C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 377222, 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 { 35686, 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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                  "14128692 85 18410298050740795556",
                  "161256 15 18410567426863490896",
                  "16945 1 18410575084663345253",
                  "17990270 104 18192428795373682419",
                  "20201158 50 18408321103022078459",
                  "20645477 70 18120646096919089455",
                  "20711985 365 18120935010187747822",
                  "20871998 184 18129940057621649828",
                  "20871998 22 18342749493764129206",
                  "21040471 1 17113819051024635429",
                  "23552423 10 18262801911828164109",
                  "241688 4 18408885105232165472",
                  "2748010 2 17905329885380132956",
                  "7364860 26 18126002903988204569"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 21352, 10, -2 },
                  { 45, 10, -1 },
                  { 202, 10, -2 },
                  { 57, 10, -2 },
                  { 0, 10, 0 },
                  { 33, 10, -2 },
                  { 0, 10, 0 },
                  { -194, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 5, 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 { 450591, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1208, 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 "2010.05.05"
            },
            value ivec {
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            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 -0.52",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.15",
          "14 0.15",
          "15 0.15",
          "16 0.15",
          "2 -0.52",
          "3 -0.52",
          "4 -0.52",
          "5 0.91",
          "6 0.91",
          "7 0.13",
          "8 0.13",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 1 acceptor",
          "1 1 anion",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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 1
    }
  }
}