PC-Compounds ::= {
  {
    id {
      id cid 13601
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
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        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
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        19,
        4,
        20,
        4,
        5,
        9,
        6,
        10,
        7,
        11,
        12,
        8,
        13,
        14,
        8,
        15,
        16,
        17,
        18
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 4,
        bottom 5,
        below 9,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 2,
        top 3,
        bottom 6,
        below 10,
        parity any,
        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 {
          {
            x {
              { 17976, 10, -4 },
              { 17979, 10, -4 },
              { 6675, 10, -4 },
              { 6676, 10, -4 },
              { -6034, 10, -4 },
              { -6031, 10, -4 },
              { -18621, 10, -4 },
              { -18621, 10, -4 },
              { 7784, 10, -4 },
              { 7835, 10, -4 },
              { -5996, 10, -4 },
              { -6069, 10, -4 },
              { -6019, 10, -4 },
              { -6065, 10, -4 },
              { -19302, 10, -4 },
              { -27477, 10, -4 },
              { -19301, 10, -4 },
              { -27476, 10, -4 },
              { 25907, 10, -4 },
              { 17872, 10, -4 }
            },
            y {
              { 14113, 10, -4 },
              { -14111, 10, -4 },
              { 7065, 10, -4 },
              { -7064, 10, -4 },
              { 14709, 10, -4 },
              { -14711, 10, -4 },
              { 6999, 10, -4 },
              { -7, 10, -1 },
              { 6678, 10, -4 },
              { -6588, 10, -4 },
              { 24513, 10, -4 },
              { 16813, 10, -4 },
              { -24512, 10, -4 },
              { -16818, 10, -4 },
              { 6255, 10, -4 },
              { 12489, 10, -4 },
              { -6257, 10, -4 },
              { -12491, 10, -4 },
              { 9003, 10, -4 },
              { -23025, 10, -4 }
            },
            z {
              { 2184, 10, -4 },
              { -2184, 10, -4 },
              { -2933, 10, -4 },
              { 2933, 10, -4 },
              { 757, 10, -4 },
              { -757, 10, -4 },
              { -3034, 10, -4 },
              { 3034, 10, -4 },
              { -13837, 10, -4 },
              { 1383, 10, -3 },
              { -4157, 10, -4 },
              { 11533, 10, -4 },
              { 4163, 10, -4 },
              { -11533, 10, -4 },
              { -13956, 10, -4 },
              { 358, 10, -4 },
              { 13957, 10, -4 },
              { -358, 10, -4 },
              { -178, 10, -4 },
              { 1701, 10, -4 }
            },
            data {
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                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000352100000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 75733, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25377, 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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                  "18185500 45 18051412061103432927",
                  "21040471 1 18337391646674390925",
                  "23552423 10 18259990387497120278",
                  "2748010 2 18409167710059094149",
                  "29004967 10 18117285954565249737",
                  "5084963 1 17677062234890078479"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 235, 10, -2 },
                  { 183, 10, -2 },
                  { 65, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
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                  { 0, 10, 0 },
                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { 16, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 295354, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 923, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              5,
              6,
              4,
              2,
              1
            }
          }
        }
      }
    },
    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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          "19 0.4",
          "2 -0.68",
          "20 0.4",
          "3 0.28",
          "4 0.28"
        }
      },
      {
        urn {
          label "Count",
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 12, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          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 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}