PC-Compounds ::= {
  {
    id {
      id cid 70912
    },
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        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
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        17,
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        19,
        20,
        21,
        22,
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        24,
        25,
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      },
      element {
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        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
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        h,
        h,
        h,
        h,
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        h,
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        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
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        7,
        8,
        8,
        8,
        9,
        9,
        9,
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        10,
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        11,
        23,
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        8,
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        13,
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        14,
        15,
        10,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        12,
        24,
        25,
        26
      },
      order {
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        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 6,
        bottom 10,
        below 16,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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        },
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          20,
          21,
          22,
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          24,
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          27
        },
        conformers {
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            y {
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              { -16256, 10, -4 },
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              { 1297, 10, -3 },
              { 6453, 10, -4 },
              { 1538, 10, -4 },
              { -8006, 10, -4 },
              { 15426, 10, -4 },
              { -17026, 10, -4 },
              { -29694, 10, -4 },
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              { 22593, 10, -4 },
              { 5186, 10, -4 },
              { 1059, 10, -3 },
              { -5527, 10, -4 },
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              { -38249, 10, -4 },
              { -29157, 10, -4 },
              { -31125, 10, -4 },
              { 15874, 10, -4 }
            },
            z {
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              { -1068, 10, -4 },
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              { 11472, 10, -4 },
              { 8955, 10, -4 }
            },
            data {
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                  name "ID",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 207568, 10, -4 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30507, 10, -3 }
              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "23552423 10 18412265004418741909",
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              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
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              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
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                  release "2012.01.18"
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              {
                urn {
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1389, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
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            value ivec {
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            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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        value fval { 5, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
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          release "2012.11.26"
        },
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          "1 3 acceptor",
          "1 4 donor",
          "3 1 2 10 anion",
          "3 5 8 9 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}