PC-Compounds ::= {
  {
    id {
      id cid 441491
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      element {
        s,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5
      },
      aid2 {
        2,
        5,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      order {
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 1287, 10, -3 },
              { 25125, 10, -4 },
              { -13819, 10, -4 },
              { -23682, 10, -4 },
              { -494, 10, -4 },
              { -13032, 10, -4 },
              { -17353, 10, -4 },
              { -33529, 10, -4 },
              { -24762, 10, -4 },
              { -20338, 10, -4 },
              { 27, 10, -3 }
            },
            y {
              { 3263, 10, -4 },
              { -354, 10, -3 },
              { 5756, 10, -4 },
              { -5339, 10, -4 },
              { -14, 10, -3 },
              { 12623, 10, -4 },
              { 11431, 10, -4 },
              { -1156, 10, -4 },
              { -12197, 10, -4 },
              { -11208, 10, -4 },
              { -6835, 10, -4 }
            },
            z {
              { 4243, 10, -4 },
              { -81, 10, -3 },
              { -1028, 10, -4 },
              { 2142, 10, -4 },
              { -4548, 10, -4 },
              { 7462, 10, -4 },
              { -9703, 10, -4 },
              { 4441, 10, -4 },
              { -6329, 10, -4 },
              { 10762, 10, -4 },
              { -13252, 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 "0006BC9300000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -801, 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 13183025128818380221",
                  "16714656 1 17821729433479462043",
                  "20096714 4 13973964328628149193",
                  "29004967 10 18131070424452690138",
                  "5460574 1 9367348141136593088"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 10088, 10, -2 },
                  { 347, 10, -2 },
                  { 78, 10, -2 },
                  { 71, 10, -2 },
                  { 3, 10, -1 },
                  { 4, 10, -2 },
                  { 2, 10, -2 },
                  { -66, 10, -2 },
                  { 28, 10, -2 },
                  { -12, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { 13, 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 { 164269, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 705, 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 {
              2,
              3,
              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 {
          "5",
          "1 0.18",
          "11 0.06",
          "2 -0.5",
          "3 0.06",
          "5 0.2"
        }
      },
      {
        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 {
          "1",
          "1 4 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 5,
      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
    }
  }
}