PC-Compounds ::= {
  {
    id {
      id cid 6113
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        s,
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        2,
        3,
        4,
        6,
        5,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      order {
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 9539, 10, -4 },
              { -5666, 10, -4 },
              { 12143, 10, -4 },
              { 12146, 10, -4 },
              { -16569, 10, -4 },
              { 17927, 10, -4 },
              { -2952, 10, -3 },
              { -16035, 10, -4 },
              { -16035, 10, -4 },
              { 28678, 10, -4 },
              { 15118, 10, -4 },
              { 1512, 10, -3 },
              { -38153, 10, -4 },
              { -30094, 10, -4 },
              { -30093, 10, -4 }
            },
            y {
              { -1457, 10, -4 },
              { 4521, 10, -4 },
              { -7972, 10, -4 },
              { -7982, 10, -4 },
              { -4566, 10, -4 },
              { 14183, 10, -4 },
              { 3273, 10, -4 },
              { -1091, 10, -3 },
              { -10915, 10, -4 },
              { 1227, 10, -3 },
              { 19708, 10, -4 },
              { 197, 10, -2 },
              { -3439, 10, -4 },
              { 9768, 10, -4 },
              { 9773, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { 2, 10, -4 },
              { -12675, 10, -4 },
              { 1267, 10, -3 },
              { -1, 10, -4 },
              { 4, 10, -4 },
              { 1, 10, -4 },
              { -891, 10, -3 },
              { 8904, 10, -4 },
              { 2, 10, -4 },
              { -8982, 10, -4 },
              { 8995, 10, -4 },
              { -1, 10, -4 },
              { 8799, 10, -4 },
              { -8793, 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 "000017E100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 15795, 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 { 10165, 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 {
                  "14390081 3 18410855512042692505",
                  "20096714 4 18267583683507539960",
                  "21040471 1 18266178529121935776",
                  "23552449 11 18262226746829413019",
                  "24536 1 18131630062991613841",
                  "29004967 10 17917718993286201907",
                  "5460574 1 9223236247659381857",
                  "5943 1 9003440746504374722"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 1303, 10, -1 },
                  { 345, 10, -2 },
                  { 112, 10, -2 },
                  { 95, 10, -2 },
                  { 281, 10, -2 },
                  { 23, 10, -2 },
                  { 0, 10, 0 },
                  { 76, 10, -2 },
                  { 0, 10, 0 },
                  { -59, 10, -2 },
                  { 0, 10, 0 },
                  { -43, 10, -2 },
                  { -31, 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 { 221223, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 888, 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,
              3,
              2,
              5,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "6",
          "1 1.38",
          "2 -0.46",
          "3 -0.65",
          "4 -0.65",
          "5 0.28",
          "6 0.11"
        }
      },
      {
        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 3 acceptor",
          "1 4 acceptor"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}