PC-Compounds ::= {
  {
    id {
      id cid 57616953
    },
    atoms {
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        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 4,
          value 15
        },
        {
          aid 5,
          value 13
        },
        {
          aid 6,
          value 13
        },
        {
          aid 7,
          value 12
        },
        {
          aid 8,
          value 13
        },
        {
          aid 10,
          value 2
        },
        {
          aid 13,
          value 2
        },
        {
          aid 14,
          value 2
        }
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        9,
        9,
        9
      },
      aid2 {
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        9,
        8,
        20,
        8,
        6,
        15,
        16,
        6,
        7,
        10,
        11,
        8,
        12,
        13,
        14,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 8,
        below 12,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          3,
          4,
          5,
          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
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              { -21311, 10, -4 },
              { -2395, 10, -3 },
              { -8512, 10, -4 },
              { 4678, 10, -4 },
              { -9326, 10, -4 },
              { 11701, 10, -4 },
              { -18811, 10, -4 },
              { 3746, 10, -3 },
              { 391, 10, -3 },
              { 10898, 10, -4 },
              { -1351, 10, -3 },
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              { 5705, 10, -4 },
              { -17625, 10, -4 },
              { -2137, 10, -4 },
              { 4802, 10, -3 },
              { 36563, 10, -4 },
              { 3405, 10, -3 },
              { -27526, 10, -4 }
            },
            y {
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              { 121, 10, -4 },
              { -18829, 10, -4 },
              { -135, 10, -4 },
              { -6347, 10, -4 },
              { 2579, 10, -4 },
              { 2759, 10, -4 },
              { -4698, 10, -4 },
              { 9288, 10, -4 },
              { -6809, 10, -4 },
              { -8388, 10, -4 },
              { -6539, 10, -4 },
              { 9566, 10, -4 },
              { -23401, 10, -4 },
              { -2527, 10, -3 },
              { -2075, 10, -4 },
              { -12058, 10, -4 },
              { -9067, 10, -4 },
              { 20107, 10, -4 }
            },
            z {
              { -3392, 10, -4 },
              { 6024, 10, -4 },
              { -11445, 10, -4 },
              { -702, 10, -4 },
              { 7989, 10, -4 },
              { 6948, 10, -4 },
              { -5349, 10, -4 },
              { -645, 10, -4 },
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              { -11311, 10, -4 },
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              { -742, 10, -4 },
              { 3967, 10, -4 },
              { 1656, 10, -4 },
              { -746, 10, -3 },
              { 9987, 10, -4 },
              { 111, 10, -3 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036F2A3900000001"
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              {
                urn {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30505, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 499, 10, -2 },
                  { 133, 10, -2 },
                  { 92, 10, -2 },
                  { 384, 10, -2 },
                  { 25, 10, -2 },
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                  { 53, 10, -2 },
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                  { -24, 10, -2 }
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              },
              {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 303864, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1142, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            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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          "16 0.36",
          "2 -0.65",
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      },
      {
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          release "2012.11.26"
        },
        value fval { 4, 10, 0 }
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      {
        urn {
          label "Features",
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          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 4 cation",
          "1 4 donor",
          "1 9 hydrophobe",
          "3 2 3 8 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 8,
      covalent-unit 1,
      tautomers 1
    }
  }
}