PC-Compounds ::= {
  {
    id {
      id cid 12967
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
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        o,
        n,
        n,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        3,
        3,
        3,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
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        10,
        11,
        12,
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      },
      order {
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        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 19422, 10, -4 },
              { -20257, 10, -4 },
              { -976, 10, -4 },
              { -8024, 10, -4 },
              { 19245, 10, -4 },
              { -8851, 10, -4 },
              { -13472, 10, -4 },
              { 12913, 10, -4 },
              { -2582, 10, -4 },
              { -1733, 10, -3 },
              { -19898, 10, -4 },
              { -4962, 10, -4 },
              { -19148, 10, -4 },
              { 1441, 10, -3 },
              { 29314, 10, -4 }
            },
            y {
              { 10216, 10, -4 },
              { -13103, 10, -4 },
              { -856, 10, -4 },
              { -13761, 10, -4 },
              { -11805, 10, -4 },
              { 10762, 10, -4 },
              { 18652, 10, -4 },
              { -106, 10, -4 },
              { 17257, 10, -4 },
              { 7745, 10, -4 },
              { 12594, 10, -4 },
              { 22045, 10, -4 },
              { 27463, 10, -4 },
              { -20555, 10, -4 },
              { -11998, 10, -4 }
            },
            z {
              { -2119, 10, -4 },
              { -906, 10, -4 },
              { -173, 10, -3 },
              { 724, 10, -4 },
              { 349, 10, -3 },
              { -5638, 10, -4 },
              { 644, 10, -3 },
              { -261, 10, -4 },
              { -11861, 10, -4 },
              { -11879, 10, -4 },
              { 12912, 10, -4 },
              { 12441, 10, -4 },
              { 3292, 10, -4 },
              { 5151, 10, -4 },
              { 4745, 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 "000032A700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 116985, 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 { 10148, 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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                  "21040471 1 18124035620072153156",
                  "23552333 60 17968363649870530522",
                  "23552423 10 18187366536502356902",
                  "24536 1 18269822164754078524",
                  "29004967 10 17971475358034928619",
                  "5084963 1 17912067366086033821",
                  "5943 1 16111712604439329725"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 256, 10, -2 },
                  { 187, 10, -2 },
                  { 69, 10, -2 },
                  { 67, 10, -2 },
                  { 34, 10, -2 },
                  { -1, 10, -2 },
                  { -24, 10, -2 },
                  { -27, 10, -2 },
                  { -83, 10, -2 },
                  { -12, 10, -2 },
                  { -12, 10, -2 },
                  { -14, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25163, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 878, 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"
            },
            value ivec {
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              4,
              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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          "14 0.37",
          "15 0.37",
          "2 -0.16",
          "3 -0.18",
          "4 -0.02",
          "5 -0.8",
          "6 0.3",
          "8 0.69"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 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 {
          "2",
          "1 1 acceptor",
          "1 5 donor"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}