PC-Compounds ::= {
  {
    id {
      id cid 5356793
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8
      },
      aid2 {
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        15,
        10,
        16,
        9,
        10,
        6,
        7,
        11,
        8,
        12,
        9,
        13,
        10,
        14
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 6,
        lbottom 11,
        right 7,
        rtop 13,
        rbottom 9,
        parity opposite,
        type planar
      },
      planar {
        left 6,
        ltop 5,
        lbottom 12,
        right 8,
        rtop 14,
        rbottom 10,
        parity opposite,
        type planar
      }
    },
    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 {
              { -40227, 10, -4 },
              { 40231, 10, -4 },
              { -33636, 10, -4 },
              { 3363, 10, -3 },
              { -6752, 10, -4 },
              { 6752, 10, -4 },
              { -1756, 10, -3 },
              { 17562, 10, -4 },
              { -31032, 10, -4 },
              { 31031, 10, -4 },
              { -7841, 10, -4 },
              { 784, 10, -3 },
              { -16747, 10, -4 },
              { 16752, 10, -4 },
              { -49398, 10, -4 },
              { 494, 10, -2 }
            },
            y {
              { -922, 10, -3 },
              { 9215, 10, -4 },
              { 12621, 10, -4 },
              { -12625, 10, -4 },
              { 2605, 10, -4 },
              { -2599, 10, -4 },
              { -5313, 10, -4 },
              { 5317, 10, -4 },
              { 71, 10, -3 },
              { -711, 10, -4 },
              { 13423, 10, -4 },
              { -13417, 10, -4 },
              { -16135, 10, -4 },
              { 16139, 10, -4 },
              { -5736, 10, -4 },
              { 5728, 10, -4 }
            },
            z {
              { -1, 10, -3 },
              { -6, 10, -4 },
              { 8, 10, -4 },
              { 9, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { -5, 10, -4 },
              { 4, 10, -4 },
              { 1, 10, -4 },
              { -3, 10, -4 },
              { 4, 10, -4 },
              { 2, 10, -4 },
              { -9, 10, -4 },
              { -12, 10, -4 },
              { -3, 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 "0051BCF900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 148579, 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 { 30559, 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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                  "12932764 1 17418082235038302214",
                  "14144814 61 18410855447243260058",
                  "14325111 11 18410575080373412354",
                  "190213 19 17603305959685112935",
                  "1986462 14 18335703819311599823",
                  "20645477 70 18341613668546925582",
                  "22485316 2 18410570690959189799",
                  "23402539 116 18202274798121728293",
                  "3248919 1 17313112963783366074"
                }
              },
              {
                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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                  { 799, 10, -2 },
                  { 105, 10, -2 },
                  { 58, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 354895, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 109, 10, 0 }
              }
            }
          }
        },
        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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              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.65",
          "10 0.71",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.5",
          "16 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.15",
          "6 -0.15",
          "7 -0.14",
          "8 -0.14",
          "9 0.71"
        }
      },
      {
        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 { 3, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 1 3 9 anion",
          "3 2 4 10 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}