PC-Compounds ::= {
  {
    id {
      id cid 6263
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        s,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        2,
        3,
        4,
        5,
        7,
        8,
        6,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      order {
        double,
        single,
        single,
        single,
        single,
        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,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { 42, 10, -4 },
              { -25, 10, -4 },
              { -13428, 10, -4 },
              { 1341, 10, -3 },
              { -27019, 10, -4 },
              { 2702, 10, -3 },
              { -12372, 10, -4 },
              { -12374, 10, -4 },
              { 12363, 10, -4 },
              { 12369, 10, -4 },
              { -28385, 10, -4 },
              { -28276, 10, -4 },
              { -3496, 10, -3 },
              { 28304, 10, -4 },
              { 28403, 10, -4 },
              { 3494, 10, -3 }
            },
            y {
              { 2663, 10, -4 },
              { 15786, 10, -4 },
              { -7364, 10, -4 },
              { -7342, 10, -4 },
              { -1868, 10, -4 },
              { -1873, 10, -4 },
              { -17576, 10, -4 },
              { -7555, 10, -4 },
              { -7548, 10, -4 },
              { -1756, 10, -3 },
              { 8321, 10, -4 },
              { -1609, 10, -4 },
              { -8127, 10, -4 },
              { -1621, 10, -4 },
              { 8314, 10, -4 },
              { -8148, 10, -4 }
            },
            z {
              { -4566, 10, -4 },
              { 265, 10, -3 },
              { 2385, 10, -4 },
              { 2375, 10, -4 },
              { -143, 10, -3 },
              { -1414, 10, -4 },
              { -1409, 10, -4 },
              { 13277, 10, -4 },
              { 13269, 10, -4 },
              { -1408, 10, -4 },
              { 2343, 10, -4 },
              { -12306, 10, -4 },
              { 276, 10, -3 },
              { -12288, 10, -4 },
              { 2361, 10, -4 },
              { 2794, 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 "0000187700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -27769, 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 9655576309543265407",
                  "16714656 1 18342459227057902862",
                  "23552333 60 17604141532893428506",
                  "23552449 11 18270672190205474529",
                  "29004967 10 18410858775911655114",
                  "5460574 1 10375872974048399351",
                  "5943 1 13889058941093272716"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12146, 10, -2 },
                  { 37, 10, -1 },
                  { 112, 10, -2 },
                  { 69, 10, -2 },
                  { 0, 10, 0 },
                  { 37, 10, -2 },
                  { 4, 10, -2 },
                  { -71, 10, -2 },
                  { 18, 10, -2 },
                  { 0, 10, 0 },
                  { -14, 10, -2 },
                  { 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 { 195009, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 859, 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,
              6,
              7,
              2,
              3,
              4,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "4",
          "1 0.11",
          "2 -0.5",
          "3 0.19",
          "4 0.19"
        }
      },
      {
        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 {
          "1",
          "1 2 acceptor"
        }
      }
    },
    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
    }
  }
}