PC-Compounds ::= {
  {
    id {
      id cid 70261
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8
      },
      aid2 {
        4,
        5,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        8,
        12,
        13
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { 23016, 10, -4 },
              { -23021, 10, -4 },
              { 7, 10, -4 },
              { 1128, 10, -3 },
              { -11281, 10, -4 },
              { 26, 10, -4 },
              { 6654, 10, -4 },
              { -6681, 10, -4 },
              { 1579, 10, -4 },
              { 8271, 10, -4 },
              { -9526, 10, -4 },
              { 13158, 10, -4 },
              { -13207, 10, -4 }
            },
            y {
              { -2208, 10, -4 },
              { -2229, 10, -4 },
              { -6668, 10, -4 },
              { 1099, 10, -4 },
              { 1066, 10, -4 },
              { -21164, 10, -4 },
              { 15063, 10, -4 },
              { 15043, 10, -4 },
              { -24564, 10, -4 },
              { -24824, 10, -4 },
              { -24995, 10, -4 },
              { 23647, 10, -4 },
              { 2361, 10, -3 }
            },
            z {
              { 3, 10, -3 },
              { 3, 10, -3 },
              { -9, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { -22, 10, -4 },
              { -14, 10, -4 },
              { -13, 10, -4 },
              { 10259, 10, -4 },
              { -6201, 10, -4 },
              { -37, 10, -2 },
              { -17, 10, -4 },
              { -15, 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 "0001127500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 56407, 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 { 15223, 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 {
                  "16714656 1 18410298008007199036",
                  "18185500 45 18340482270865165759",
                  "21040471 1 18122626316764205637",
                  "23552423 10 17973736770185999286",
                  "29004967 10 18335990795904078809"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14792, 10, -2 },
                  { 211, 10, -2 },
                  { 189, 10, -2 },
                  { 58, 10, -2 },
                  { 0, 10, 0 },
                  { 52, 10, -2 },
                  { 0, 10, 0 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -1, 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 { 308564, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 858, 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 {
          "10",
          "1 -0.57",
          "12 0.15",
          "13 0.15",
          "2 -0.57",
          "3 -0.42",
          "4 0.62",
          "5 0.62",
          "6 0.3",
          "7 -0.14",
          "8 -0.14"
        }
      },
      {
        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 { 2, 10, -1 }
      },
      {
        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 {
          "3",
          "1 1 acceptor",
          "1 2 acceptor",
          "5 3 4 5 7 8 rings"
        }
      }
    },
    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 1
    }
  }
}