PC-Compounds ::= {
  {
    id {
      id cid 78225
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 6,
          value 2
        },
        {
          aid 7,
          value 2
        },
        {
          aid 8,
          value 2
        },
        {
          aid 9,
          value 2
        },
        {
          aid 10,
          value 2
        },
        {
          aid 11,
          value 2
        },
        {
          aid 12,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5
      },
      aid2 {
        5,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      order {
        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
        },
        conformers {
          {
            x {
              { 18969, 10, -4 },
              { -4461, 10, -4 },
              { -6211, 10, -4 },
              { -16456, 10, -4 },
              { 8159, 10, -4 },
              { -11818, 10, -4 },
              { -11818, 10, -4 },
              { 3427, 10, -4 },
              { -22315, 10, -4 },
              { -1397, 10, -3 },
              { -22315, 10, -4 },
              { 7701, 10, -4 }
            },
            y {
              { -47, 10, -4 },
              { -117, 10, -4 },
              { 1431, 10, -3 },
              { -8315, 10, -4 },
              { -5832, 10, -4 },
              { 17184, 10, -4 },
              { 17183, 10, -4 },
              { 19466, 10, -4 },
              { -5998, 10, -4 },
              { -18962, 10, -4 },
              { -5997, 10, -4 },
              { -16845, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 894, 10, -3 },
              { -8939, 10, -4 },
              { -1, 10, -4 },
              { 894, 10, -3 },
              { -1, 10, -4 },
              { -8939, 10, -4 },
              { 1, 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 "0001319100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 46878, 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"
                },
                value slist {
                  "139733 1 17906453221007013445",
                  "16714656 1 10303819812469390602",
                  "20096714 4 9655584010419809031",
                  "21015797 1 17688588264770288243",
                  "21040471 1 9295300438287106499",
                  "29004967 10 18336551641307863227",
                  "5460574 1 18410856576862084134",
                  "5943 1 17485946425167349267"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9205, 10, -2 },
                  { 202, 10, -2 },
                  { 127, 10, -2 },
                  { 58, 10, -2 },
                  { 47, 10, -2 },
                  { 48, 10, -2 },
                  { 0, 10, 0 },
                  { -47, 10, -2 },
                  { 0, 10, 0 },
                  { -44, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 10, -2 },
                  { 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 { 158288, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 625, 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 {
          "6",
          "1 -0.57",
          "12 0.06",
          "2 -0.66",
          "3 0.3",
          "4 0.3",
          "5 0.57"
        }
      },
      {
        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 { 1, 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 1 acceptor"
        }
      }
    },
    count {
      heavy-atom 5,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 7,
      covalent-unit 1,
      tautomers 1
    }
  }
}