PC-Compounds ::= {
  {
    id {
      id cid 3080614
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
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        12,
        13,
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      },
      element {
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        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
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      aid2 {
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      },
      order {
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        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 18145, 10, -4 },
              { -7724, 10, -4 },
              { 35645, 10, -4 },
              { -30876, 10, -4 },
              { -23637, 10, -4 },
              { 916, 10, -4 },
              { 14304, 10, -4 },
              { -8734, 10, -4 },
              { 23848, 10, -4 },
              { -21887, 10, -4 },
              { 13999, 10, -4 },
              { 17883, 10, -4 },
              { -134, 10, -3 },
              { 24555, 10, -4 },
              { -39537, 10, -4 }
            },
            y {
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              { 16199, 10, -4 },
              { 218, 10, -3 },
              { 6004, 10, -4 },
              { -14613, 10, -4 },
              { -4305, 10, -4 },
              { -12, 10, -4 },
              { 4238, 10, -4 },
              { -1045, 10, -4 },
              { -2756, 10, -4 },
              { 10405, 10, -4 },
              { -6474, 10, -4 },
              { -14136, 10, -4 },
              { -647, 10, -3 },
              { 1793, 10, -4 }
            },
            z {
              { 12606, 10, -4 },
              { 163, 10, -4 },
              { 632, 10, -4 },
              { 5351, 10, -4 },
              { -1362, 10, -4 },
              { -6965, 10, -4 },
              { -10286, 10, -4 },
              { -208, 10, -3 },
              { 1331, 10, -4 },
              { 611, 10, -4 },
              { -13618, 10, -4 },
              { -18348, 10, -4 },
              { -8186, 10, -4 },
              { 20009, 10, -4 },
              { 7213, 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 "002F01A600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 103494, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40724, 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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                  "20653085 51 11311778439969035606",
                  "23552423 10 17970635309950829957",
                  "369184 2 18260261928256569333",
                  "75552 356 18411702118620824151"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { -67, 10, -2 },
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                  { 36, 10, -2 },
                  { -9, 10, -2 },
                  { -24, 10, -2 }
                }
              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 333803, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1018, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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            }
          }
        }
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "13 0.37",
          "14 0.5",
          "15 0.5",
          "2 -0.57",
          "3 -0.57",
          "4 -0.65",
          "5 -0.57",
          "6 -0.73",
          "7 0.36",
          "8 0.63",
          "9 0.66"
        }
      },
      {
        urn {
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "3 1 3 9 anion",
          "3 4 5 10 anion"
        }
      }
    },
    count {
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      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
    }
  }
}