PC-Compounds ::= {
  {
    id {
      id cid 602
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        6,
        13,
        6,
        4,
        11,
        12,
        5,
        6,
        7,
        8,
        9,
        10
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 3,
        top 5,
        bottom 6,
        below 7,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { 14573, 10, -4 },
              { 12492, 10, -4 },
              { -14105, 10, -4 },
              { -7085, 10, -4 },
              { -13345, 10, -4 },
              { 747, 10, -3 },
              { -7666, 10, -4 },
              { -858, 10, -3 },
              { -24023, 10, -4 },
              { -12248, 10, -4 },
              { -23916, 10, -4 },
              { -14071, 10, -4 },
              { 24062, 10, -4 }
            },
            y {
              { -10438, 10, -4 },
              { 11165, 10, -4 },
              { 11507, 10, -4 },
              { -1136, 10, -4 },
              { -12, 10, -1 },
              { 903, 10, -4 },
              { -3737, 10, -4 },
              { -21695, 10, -4 },
              { -13127, 10, -4 },
              { -9797, 10, -4 },
              { 1042, 10, -3 },
              { 13875, 10, -4 },
              { -9341, 10, -4 }
            },
            z {
              { 2682, 10, -4 },
              { -4047, 10, -4 },
              { 1821, 10, -4 },
              { 3937, 10, -4 },
              { -4702, 10, -4 },
              { 308, 10, -4 },
              { 14558, 10, -4 },
              { -2878, 10, -4 },
              { -2521, 10, -4 },
              { -15384, 10, -4 },
              { 4376, 10, -4 },
              { -8099, 10, -4 },
              { 447, 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 "0000025A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 15212, 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 { 25429, 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 10810435145306950879",
                  "16714656 1 17834121844547885910",
                  "20096714 4 18336274448292194721",
                  "21015797 1 9294747371048054674",
                  "21040471 1 18199189481819369609",
                  "24536 1 17822010959911299856",
                  "29004967 10 17974853083746877907",
                  "5943 1 9765632475707704811"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 10676, 10, -2 },
                  { 192, 10, -2 },
                  { 135, 10, -2 },
                  { 68, 10, -2 },
                  { 3, 10, -2 },
                  { 6, 10, -2 },
                  { -1, 10, -2 },
                  { -14, 10, -2 },
                  { -16, 10, -2 },
                  { -16, 10, -2 },
                  { -3, 10, -2 },
                  { -4, 10, -2 },
                  { -3, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 193798, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 688, 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,
              2,
              4,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 -0.65",
          "11 0.36",
          "12 0.36",
          "13 0.5",
          "2 -0.57",
          "3 -0.99",
          "4 0.33",
          "6 0.66"
        }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "3 1 2 6 anion"
        }
      }
    },
    count {
      heavy-atom 6,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}