PC-Compounds ::= {
  {
    id {
      id cid 82115
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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      },
      element {
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        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
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        h
      }
    },
    bonds {
      aid1 {
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        1,
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
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      },
      aid2 {
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        6,
        6,
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        8,
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        10,
        11,
        12,
        13,
        14,
        15
      },
      order {
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -5035, 10, -4 },
              { 25357, 10, -4 },
              { -11375, 10, -4 },
              { -11338, 10, -4 },
              { -11367, 10, -4 },
              { 13758, 10, -4 },
              { -22315, 10, -4 },
              { -787, 10, -3 },
              { -7885, 10, -4 },
              { -22277, 10, -4 },
              { -7826, 10, -4 },
              { -783, 10, -3 },
              { -22306, 10, -4 },
              { -7876, 10, -4 },
              { -7857, 10, -4 }
            },
            y {
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              { 4, 10, -4 },
              { 3597, 10, -4 },
              { -16781, 10, -4 },
              { 13164, 10, -4 },
              { 14, 10, -4 },
              { 3622, 10, -4 },
              { -3983, 10, -4 },
              { 13375, 10, -4 },
              { -16961, 10, -4 },
              { -19105, 10, -4 },
              { -2465, 10, -3 },
              { 13286, 10, -4 },
              { 2308, 10, -3 },
              { 11269, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { 3, 10, -4 },
              { 17284, 10, -4 },
              { -5527, 10, -4 },
              { -11767, 10, -4 },
              { 7, 10, -4 },
              { 1745, 10, -3 },
              { 24352, 10, -4 },
              { 20736, 10, -4 },
              { -5588, 10, -4 },
              { -15625, 10, -4 },
              { 1216, 10, -4 },
              { -11891, 10, -4 },
              { -8731, 10, -4 },
              { -21955, 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 "000140C300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 131, 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 { 5074, 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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                  "24536 1 17632574950885005816",
                  "29004967 10 17681548465522127779",
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                }
              },
              {
                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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                  { 234, 10, -2 },
                  { 14, 10, -1 },
                  { 14, 10, -1 },
                  { 216, 10, -2 },
                  { 59, 10, -2 },
                  { -21, 10, -2 },
                  { 0, 10, 0 },
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                  { -75, 10, -2 },
                  { -59, 10, -2 },
                  { 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 { 223708, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 941, 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 {
              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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          "4 -0.08",
          "5 -0.08",
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      },
      {
        urn {
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          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 {
          "1",
          "1 2 acceptor"
        }
      }
    },
    count {
      heavy-atom 6,
      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 1
    }
  }
}