PC-Compounds ::= {
  {
    id {
      id cid 6981
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11
      },
      aid2 {
        7,
        12,
        8,
        17,
        10,
        18,
        9,
        11,
        19,
        12,
        20,
        8,
        9,
        13,
        10,
        14,
        11,
        15,
        16,
        12
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 9,
        bottom 8,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
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              { -21193, 10, -4 },
              { -38244, 10, -4 },
              { 5775, 10, -4 },
              { 30883, 10, -4 },
              { 24428, 10, -4 },
              { -3547, 10, -4 },
              { -16025, 10, -4 },
              { 7011, 10, -4 },
              { -269, 10, -2 },
              { 19177, 10, -4 },
              { 15841, 10, -4 },
              { -556, 10, -3 },
              { -13868, 10, -4 },
              { -2352, 10, -3 },
              { -30151, 10, -4 },
              { -15011, 10, -4 },
              { -41117, 10, -4 },
              { 3714, 10, -3 },
              { 19314, 10, -4 }
            },
            y {
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              { 14402, 10, -4 },
              { -7303, 10, -4 },
              { 22098, 10, -4 },
              { 8359, 10, -4 },
              { -20454, 10, -4 },
              { 13, 10, -3 },
              { 1101, 10, -4 },
              { 9972, 10, -4 },
              { -8465, 10, -4 },
              { 2814, 10, -4 },
              { -9993, 10, -4 },
              { 1467, 10, -4 },
              { -96, 10, -3 },
              { -18864, 10, -4 },
              { -6063, 10, -4 },
              { 20269, 10, -4 },
              { 1985, 10, -4 },
              { 1101, 10, -4 },
              { -28528, 10, -4 }
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            z {
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              { -1359, 10, -4 },
              { -584, 10, -3 },
              { 1825, 10, -4 },
              { -5154, 10, -4 },
              { -2085, 10, -4 },
              { 6413, 10, -4 },
              { -2117, 10, -4 },
              { 2254, 10, -4 },
              { 2682, 10, -4 },
              { -1237, 10, -4 },
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              { 17106, 10, -4 },
              { -12674, 10, -4 },
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              { 1286, 10, -3 },
              { -6034, 10, -4 },
              { -5613, 10, -4 },
              { -6842, 10, -4 },
              { -255, 10, -4 }
            },
            data {
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                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
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              {
                urn {
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                  source "openeye.com",
                  release "2012.11.26"
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              {
                urn {
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                  software "PubChem",
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                },
                value fval { 45685, 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 17632569466027178513",
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                  "29004967 10 18412265034145753672",
                  "5084963 1 18201441436331005441"
                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 7, 10, -2 },
                  { -2, 10, -2 },
                  { -2, 10, -2 }
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              },
              {
                urn {
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                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 436653, 10, -3 }
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              {
                urn {
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                  release "2012.11.26"
                },
                value fval { 1206, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
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          },
          {
            urn {
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              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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          "10 0.28",
          "11 0.09",
          "12 0.15",
          "17 0.4",
          "18 0.4",
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          "2 -0.68",
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          "3 -0.68",
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      },
      {
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          release "2012.11.26"
        },
        value fval { 24, 10, -1 }
      },
      {
        urn {
          label "Features",
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          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "5 1 7 9 11 12 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}