PC-Compounds ::= {
  {
    id {
      id cid 71563
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
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        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
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        7,
        7
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      aid2 {
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        18,
        5,
        6,
        7,
        9,
        8,
        10,
        11,
        12,
        13,
        14,
        15,
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      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 8,
        bottom 4,
        below 10,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
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              { 17283, 10, -4 },
              { 2734, 10, -4 },
              { -13814, 10, -4 },
              { 47, 10, -3 },
              { -17194, 10, -4 },
              { -16707, 10, -4 },
              { 11789, 10, -4 },
              { -20821, 10, -4 },
              { 1622, 10, -4 },
              { -16015, 10, -4 },
              { -1076, 10, -3 },
              { -27583, 10, -4 },
              { -10715, 10, -4 },
              { -27259, 10, -4 },
              { -14563, 10, -4 },
              { -4474, 10, -4 },
              { 11601, 10, -4 },
              { 22767, 10, -4 }
            },
            y {
              { 1466, 10, -3 },
              { -389, 10, -3 },
              { -17689, 10, -4 },
              { -27, 10, -3 },
              { -3303, 10, -4 },
              { -6366, 10, -4 },
              { 14778, 10, -4 },
              { 2081, 10, -4 },
              { -4714, 10, -4 },
              { 1007, 10, -4 },
              { -17246, 10, -4 },
              { -23, 10, -2 },
              { -4209, 10, -4 },
              { 19998, 10, -4 },
              { 16663, 10, -4 },
              { 19208, 10, -4 },
              { -21758, 10, -4 },
              { -19358, 10, -4 },
              { 18111, 10, -4 }
            },
            z {
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              { -10383, 10, -4 },
              { 8715, 10, -4 },
              { 2247, 10, -4 },
              { 739, 10, -3 },
              { -11406, 10, -4 },
              { 2194, 10, -4 },
              { -1232, 10, -4 },
              { 9462, 10, -4 },
              { 1742, 10, -3 },
              { -11316, 10, -4 },
              { -19276, 10, -4 },
              { -14129, 10, -4 },
              { -5337, 10, -4 },
              { -66, 10, -4 },
              { 11975, 10, -4 },
              { 14663, 10, -4 },
              { 13464, 10, -4 },
              { -3058, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0001178B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 66968, 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 { 30506, 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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                  "18185500 45 18121769530939113075",
                  "20096714 4 18337677399491314993",
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                  "23552449 1 17615688874443591384",
                  "24536 1 18116725190602683780",
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                  "5084963 1 16950563302428206106",
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                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 104, 10, -2 },
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                  { 14, 10, -2 },
                  { 14, 10, -2 },
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                  { 59, 10, -2 },
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                  { 2, 10, -2 },
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                  { -25, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 272212, 10, -3 }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 944, 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 "2012.02.08"
            },
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              4,
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              5,
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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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          "18 0.36",
          "19 0.5",
          "2 -0.57",
          "3 -0.99",
          "5 0.33",
          "8 0.66"
        }
      },
      {
        urn {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 10, 0 }
      },
      {
        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 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "3 1 2 8 anion",
          "3 4 6 7 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 8,
      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 1
    }
  }
}