PC-Compounds ::= {
  {
    id {
      id cid 53434225
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        }
      }
    },
    bonds {
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        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
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        7,
        10,
        10,
        5,
        6,
        15,
        8,
        11,
        7,
        10,
        12,
        13,
        14,
        9,
        16,
        17,
        18,
        19,
        20
      },
      order {
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        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 8,
        below 11,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 10,
        below 12,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          4,
          5,
          6,
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          8,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
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              { 2054, 10, -3 },
              { 29256, 10, -4 },
              { -2978, 10, -4 },
              { -14806, 10, -4 },
              { 8636, 10, -4 },
              { 6929, 10, -4 },
              { -26872, 10, -4 },
              { -30722, 10, -4 },
              { 20646, 10, -4 },
              { -17016, 10, -4 },
              { 9497, 10, -4 },
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              { 9141, 10, -4 },
              { -3084, 10, -4 },
              { -35471, 10, -4 },
              { -24933, 10, -4 },
              { -22994, 10, -4 },
              { -39934, 10, -4 },
              { -32515, 10, -4 }
            },
            y {
              { 20033, 10, -4 },
              { -6625, 10, -4 },
              { -7568, 10, -4 },
              { -5416, 10, -4 },
              { 2916, 10, -4 },
              { 3025, 10, -4 },
              { 1626, 10, -3 },
              { -2007, 10, -4 },
              { -16165, 10, -4 },
              { -4454, 10, -4 },
              { 2879, 10, -4 },
              { 4533, 10, -4 },
              { 24127, 10, -4 },
              { 15822, 10, -4 },
              { -13674, 10, -4 },
              { 4551, 10, -4 },
              { -1746, 10, -4 },
              { -23408, 10, -4 },
              { -19096, 10, -4 },
              { -16931, 10, -4 }
            },
            z {
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              { 12952, 10, -4 },
              { -8181, 10, -4 },
              { -1752, 10, -4 },
              { -4379, 10, -4 },
              { -4835, 10, -4 },
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              { 1615, 10, -4 },
              { 14285, 10, -4 },
              { 2303, 10, -4 },
              { 4695, 10, -4 },
              { -11223, 10, -4 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032F577100000001"
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              {
                urn {
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                  name "MMFF94 NoEstat",
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
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              {
                urn {
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                  datatype double,
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35574, 10, -3 }
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              {
                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 17967530177444619781",
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                  "29004967 10 18273493459669639248",
                  "5084963 1 17989491805212006219",
                  "528862 383 18122337149532774829"
                }
              },
              {
                urn {
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { -35, 10, -2 },
                  { -1, 10, -1 },
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              },
              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 366576, 10, -3 }
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              {
                urn {
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                  software "OEShape",
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                  release "2012.01.18"
                },
                value fval { 1206, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
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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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          "15 0.36",
          "2 -0.9",
          "3 -0.9",
          "4 -0.9",
          "5 0.5",
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      },
      {
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          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 10, 0 }
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      {
        urn {
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          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 9 hydrophobe",
          "3 2 3 10 anion",
          "5 1 4 5 6 7 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}