PC-Compounds ::= {
  {
    id {
      id cid 66988919
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        i,
        f,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9
      },
      aid2 {
        7,
        10,
        5,
        14,
        11,
        7,
        8,
        9,
        10,
        11,
        9,
        10,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        triple,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 29344, 10, -4 },
              { -17904, 10, -4 },
              { 28723, 10, -4 },
              { -34439, 10, -4 },
              { 16072, 10, -4 },
              { -10132, 10, -4 },
              { 13667, 10, -4 },
              { 5376, 10, -4 },
              { 565, 10, -4 },
              { -7726, 10, -4 },
              { -23547, 10, -4 },
              { 708, 10, -3 },
              { -1397, 10, -4 },
              { 28281, 10, -4 }
            },
            y {
              { -21081, 10, -4 },
              { 19382, 10, -4 },
              { 11572, 10, -4 },
              { -12024, 10, -4 },
              { 6483, 10, -4 },
              { -3092, 10, -4 },
              { -7258, 10, -4 },
              { 15435, 10, -4 },
              { -12044, 10, -4 },
              { 10649, 10, -4 },
              { -8021, 10, -4 },
              { 26168, 10, -4 },
              { -22751, 10, -4 },
              { 21288, 10, -4 }
            },
            z {
              { -13, 10, -4 },
              { -1, 10, -3 },
              { -1, 10, -3 },
              { -5, 10, -4 },
              { 1, 10, -3 },
              { 5, 10, -4 },
              { 11, 10, -4 },
              { 4, 10, -4 },
              { 7, 10, -4 },
              { 2, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { 4, 10, -4 },
              { -12, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03FE2B7700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 197646, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 20297, 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 {
                  "14128692 85 18337959965658776606",
                  "14576447 43 17912912075001284503",
                  "161256 15 18411984667502811262",
                  "16945 1 18338516477123729860",
                  "193761 8 18338797806092735908",
                  "19973954 147 18338796719502829356",
                  "20201158 50 18261954179736479379",
                  "20588541 1 18191588755452354170",
                  "20645477 70 18410567410148092519",
                  "20871998 184 17985821545341729902",
                  "20871998 22 18270687454730838726",
                  "21040471 1 17906170655113949313",
                  "21501502 16 18338804420389734088",
                  "21501925 9 18338222800445897690",
                  "2334 1 18410573968156243756",
                  "23402655 69 18340188766544759823",
                  "23552423 10 18261397706730708510",
                  "23559900 14 17837489645139592622",
                  "241688 4 18263927644183842088",
                  "2748010 2 18338510846500713252",
                  "5084963 1 18272932691639005154",
                  "68250623 7 18338804411757640482",
                  "7364860 26 18342737438386839794"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 22019, 10, -2 },
                  { 46, 10, -1 },
                  { 223, 10, -2 },
                  { 62, 10, -2 },
                  { 2, 10, -1 },
                  { 25, 10, -2 },
                  { 0, 10, 0 },
                  { -247, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -1 },
                  { 0, 10, 0 },
                  { 12, 10, -2 },
                  { -7, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 443722, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 132, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              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 {
          "14",
          "1 -0.08",
          "10 0.19",
          "11 0.48",
          "12 0.15",
          "13 0.15",
          "14 0.45",
          "2 -0.19",
          "3 -0.53",
          "4 -0.56",
          "5 0.08",
          "6 0.07",
          "7 0.08",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 0, 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 {
          "4",
          "1 1 hydrophobe",
          "1 3 donor",
          "1 4 acceptor",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 3
    }
  }
}