PC-Compounds ::= {
  {
    id {
      id cid 7955
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
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        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
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      },
      aid2 {
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      },
      order {
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        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 3546, 10, -4 },
              { 9824, 10, -4 },
              { -13371, 10, -4 },
              { 26132, 10, -4 },
              { -192, 10, -2 },
              { -6931, 10, -4 },
              { 12506, 10, -4 },
              { -9189, 10, -4 },
              { -3318, 10, -4 },
              { 33232, 10, -4 },
              { 28628, 10, -4 },
              { -28929, 10, -4 },
              { -16522, 10, -4 },
              { 302, 10, -4 },
              { -16709, 10, -4 }
            },
            y {
              { -13392, 10, -4 },
              { 9768, 10, -4 },
              { 3625, 10, -4 },
              { -7083, 10, -4 },
              { -19088, 10, -4 },
              { 26171, 10, -4 },
              { -3389, 10, -4 },
              { -9135, 10, -4 },
              { 12525, 10, -4 },
              { 109, 10, -4 },
              { -16877, 10, -4 },
              { -16352, 10, -4 },
              { -28832, 10, -4 },
              { 33229, 10, -4 },
              { 28724, 10, -4 }
            },
            z {
              { 3, 10, -4 },
              { 2, 10, -4 },
              { 5, 10, -4 },
              { -5, 10, -4 },
              { -7, 10, -4 },
              { -6, 10, -4 },
              { 2, 10, -4 },
              { 3, 10, -4 },
              { 3, 10, -4 },
              { -11, 10, -4 },
              { -11, 10, -4 },
              { -3, 10, -4 },
              { -4, 10, -4 },
              { -6, 10, -4 },
              { -3, 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 "00001F1300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 302112, 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 { 35652, 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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                  "23552423 10 18260271849958317614",
                  "23552449 1 18411133632443904862",
                  "241688 4 18410856598294495648",
                  "2748010 2 18339639065505207916",
                  "29004967 10 18048315844791411867"
                }
              },
              {
                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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                  { 228, 10, -2 },
                  { 55, 10, -2 },
                  { 82, 10, -2 },
                  { 127, 10, -2 },
                  { 0, 10, 0 },
                  { -127, 10, -2 },
                  { 0, 10, 0 },
                  { -82, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 320256, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 784, 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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            }
          }
        }
      }
    },
    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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          "11 0.4",
          "12 0.4",
          "13 0.4",
          "14 0.4",
          "15 0.4",
          "2 -0.62",
          "3 -0.62",
          "4 -0.9",
          "5 -0.9",
          "6 -0.9",
          "7 0.72",
          "8 0.72",
          "9 0.72"
        }
      },
      {
        urn {
          label "Count",
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          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 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 4 donor",
          "1 5 donor",
          "1 6 donor",
          "4 1 2 4 7 cation",
          "4 1 3 5 8 cation",
          "4 2 3 6 9 cation",
          "6 1 2 3 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      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 5
    }
  }
}