PC-Compounds ::= {
  {
    id {
      id cid 31269
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        7,
        8,
        4,
        7,
        8,
        7,
        9,
        10,
        8,
        11,
        12
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop -1,
        lbottom 7,
        right 4,
        rtop -1,
        rbottom 8,
        parity any,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { -20093, 10, -4 },
              { 20091, 10, -4 },
              { -4313, 10, -4 },
              { 4314, 10, -4 },
              { -26734, 10, -4 },
              { 26735, 10, -4 },
              { -17089, 10, -4 },
              { 17089, 10, -4 },
              { -2424, 10, -3 },
              { -36617, 10, -4 },
              { 24242, 10, -4 },
              { 36617, 10, -4 }
            },
            y {
              { -12614, 10, -4 },
              { 12613, 10, -4 },
              { 4508, 10, -4 },
              { -4508, 10, -4 },
              { 9182, 10, -4 },
              { -918, 10, -3 },
              { -671, 10, -4 },
              { 671, 10, -4 },
              { 19015, 10, -4 },
              { 6894, 10, -4 },
              { -19014, 10, -4 },
              { -6891, 10, -4 }
            },
            z {
              { -24, 10, -4 },
              { -25, 10, -4 },
              { 19, 10, -4 },
              { 2, 10, -3 },
              { 3, 10, -4 },
              { 2, 10, -4 },
              { 2, 10, -4 },
              { 3, 10, -4 },
              { 19, 10, -4 },
              { -14, 10, -4 },
              { 18, 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 "00007A2500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 92644, 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 { 32691, 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 {
                  "14325111 11 18410574002357713568",
                  "14390081 3 18342173409800840049",
                  "21040471 1 18338517572556570720",
                  "23552423 10 18260830422917960638",
                  "29004967 10 16773802497632682706",
                  "5460574 1 9223234043850522625"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 13297, 10, -2 },
                  { 406, 10, -2 },
                  { 114, 10, -2 },
                  { 54, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 "2012.11.26"
                },
                value fval { 256683, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 802, 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,
              6,
              5,
              4,
              8,
              3,
              7,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.57",
          "10 0.37",
          "11 0.37",
          "12 0.37",
          "2 -0.57",
          "3 -0.21",
          "4 -0.21",
          "5 -0.8",
          "6 -0.8",
          "7 0.84",
          "8 0.84",
          "9 0.37"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 2, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}