PC-Compounds ::= {
  {
    id {
      id cid 107812
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6
      },
      aid2 {
        2,
        3,
        5,
        13,
        6,
        11,
        12,
        6,
        7,
        8,
        9,
        10
      },
      order {
        single,
        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,
          13
        },
        conformers {
          {
            x {
              { -12093, 10, -4 },
              { -20446, 10, -4 },
              { -14299, 10, -4 },
              { 27844, 10, -4 },
              { 3855, 10, -4 },
              { 15138, 10, -4 },
              { 3198, 10, -4 },
              { 5377, 10, -4 },
              { 15719, 10, -4 },
              { 13412, 10, -4 },
              { 29757, 10, -4 },
              { 35386, 10, -4 },
              { -28836, 10, -4 }
            },
            y {
              { -1078, 10, -4 },
              { 10765, 10, -4 },
              { -13531, 10, -4 },
              { 1789, 10, -4 },
              { 5968, 10, -4 },
              { -3914, 10, -4 },
              { 8392, 10, -4 },
              { 15254, 10, -4 },
              { -6448, 10, -4 },
              { -1324, 10, -3 },
              { 103, 10, -2 },
              { -4697, 10, -4 },
              { 7267, 10, -4 }
            },
            z {
              { -4985, 10, -4 },
              { 1975, 10, -4 },
              { 3007, 10, -4 },
              { 2036, 10, -4 },
              { 248, 10, -4 },
              { -2281, 10, -4 },
              { 10916, 10, -4 },
              { -5359, 10, -4 },
              { -12928, 10, -4 },
              { 3202, 10, -4 },
              { -3237, 10, -4 },
              { -181, 10, -4 },
              { 5794, 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 "0001A52400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -19231, 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 { 10148, 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 9655310232071777262",
                  "14390081 3 17989198248729909296",
                  "16714656 1 18260548879232303429",
                  "20096714 4 18339643334866308317",
                  "21040471 1 18265619788199534909",
                  "24536 1 18337942493320203980",
                  "29004967 10 18059860588345056274",
                  "5460574 1 8214141867302641484"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11061, 10, -2 },
                  { 328, 10, -2 },
                  { 109, 10, -2 },
                  { 67, 10, -2 },
                  { 165, 10, -2 },
                  { 13, 10, -2 },
                  { 7, 10, -2 },
                  { -25, 10, -2 },
                  { -24, 10, -2 },
                  { -59, 10, -2 },
                  { -12, 10, -2 },
                  { -8, 10, -2 },
                  { 3, 10, -2 },
                  { 5, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 181617, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 769, 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 "2012.02.08"
            },
            value ivec {
              1,
              9,
              3,
              6,
              5,
              2,
              8,
              4,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 0.36",
          "11 0.36",
          "12 0.36",
          "13 0.5",
          "2 -0.55",
          "3 -0.5",
          "4 -0.99",
          "5 0.19",
          "6 0.27"
        }
      },
      {
        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, 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 {
          "2",
          "1 4 cation",
          "1 4 donor"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}