PC-Compounds ::= {
  {
    id {
      id cid 22245460
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        }
      }
    },
    bonds {
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        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10
      },
      aid2 {
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        11,
        4,
        6,
        7,
        8,
        5,
        12,
        13,
        9,
        10,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        11,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        double,
        single,
        single,
        single,
        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 5,
        above 4,
        top 9,
        bottom 10,
        below 14,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
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          8,
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          10,
          11,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28
        },
        conformers {
          {
            x {
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              { 19104, 10, -4 },
              { -20244, 10, -4 },
              { -6543, 10, -4 },
              { 2988, 10, -4 },
              { -25791, 10, -4 },
              { -30628, 10, -4 },
              { -1816, 10, -3 },
              { 17396, 10, -4 },
              { -1351, 10, -4 },
              { 25594, 10, -4 },
              { -1306, 10, -4 },
              { -8162, 10, -4 },
              { 3391, 10, -4 },
              { -1889, 10, -3 },
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              { -35417, 10, -4 },
              { -28183, 10, -4 },
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              { -40482, 10, -4 },
              { -16291, 10, -4 },
              { -10024, 10, -4 },
              { -27213, 10, -4 },
              { 17385, 10, -4 },
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              { -3307, 10, -4 },
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              { -10285, 10, -4 }
            },
            y {
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              { -13462, 10, -4 },
              { -10748, 10, -4 },
              { 9402, 10, -4 },
              { 16629, 10, -4 },
              { 27544, 10, -4 },
              { 29608, 10, -4 },
              { 24671, 10, -4 }
            },
            z {
              { 37, 10, -2 },
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              { 99, 10, -3 },
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              { -19777, 10, -4 },
              { -15867, 10, -4 },
              { -18451, 10, -4 },
              { 14346, 10, -4 },
              { -627, 10, -4 },
              { 7255, 10, -4 },
              { -7409, 10, -4 },
              { -8842, 10, -4 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0153705400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 298051, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30679, 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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                  "369184 2 16702301265221227435",
                  "81228 2 18266181621535871072"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              },
              {
                urn {
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                  release "2012.01.18"
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                value fval { 400681, 10, -3 }
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              {
                urn {
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                  release "2012.01.18"
                },
                value fval { 1359, 10, -1 }
              }
            }
          }
        },
        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 "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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        }
      },
      {
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      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 10 hydrophobe",
          "1 2 acceptor",
          "3 1 2 11 anion",
          "4 3 4 5 9 hydrophobe",
          "4 3 6 7 8 hydrophobe"
        }
      }
    },
    count {
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      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}