PC-Compounds ::= {
  {
    id {
      id cid 3763
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        cl,
        f,
        f,
        f,
        f,
        f,
        o,
        c,
        c,
        c,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        10
      },
      aid2 {
        8,
        9,
        9,
        9,
        10,
        10,
        8,
        10,
        9,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 7,
        bottom 9,
        below 11,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { 6123, 10, -4 },
              { 25543, 10, -4 },
              { 12635, 10, -4 },
              { 18332, 10, -4 },
              { -3001, 10, -3 },
              { -21455, 10, -4 },
              { -7999, 10, -4 },
              { 2675, 10, -4 },
              { 14906, 10, -4 },
              { -2075, 10, -3 },
              { 203, 10, -4 },
              { -2295, 10, -3 }
            },
            y {
              { 22006, 10, -4 },
              { -301, 10, -4 },
              { -16627, 10, -4 },
              { -1099, 10, -4 },
              { -1659, 10, -4 },
              { -6718, 10, -4 },
              { 1055, 10, -4 },
              { 4569, 10, -4 },
              { -3365, 10, -4 },
              { 2138, 10, -4 },
              { 2389, 10, -4 },
              { 12268, 10, -4 }
            },
            z {
              { -2347, 10, -4 },
              { -7397, 10, -4 },
              { -101, 10, -3 },
              { 13213, 10, -4 },
              { 8122, 10, -4 },
              { -11259, 10, -4 },
              { 5067, 10, -4 },
              { -3716, 10, -4 },
              { 352, 10, -4 },
              { -1025, 10, -4 },
              { -14163, 10, -4 },
              { -453, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00000EB300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 93627, 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 { 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 {
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                  "14390081 3 11169909494177335719",
                  "15310529 11 16298385764410258835",
                  "18185500 45 18343017791854866335",
                  "20653091 64 18187089498074096737",
                  "23552423 10 18271522117226096087",
                  "23552449 11 18188478181296738585",
                  "29004967 10 18335420144942387873"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16543, 10, -2 },
                  { 35, 10, -1 },
                  { 15, 10, -1 },
                  { 93, 10, -2 },
                  { 182, 10, -2 },
                  { 82, 10, -2 },
                  { -7, 10, -2 },
                  { -79, 10, -2 },
                  { -11, 10, -2 },
                  { -66, 10, -2 },
                  { 13, 10, -2 },
                  { 3, 10, -2 },
                  { -1, 10, -1 },
                  { -11, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 310983, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1048, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              6,
              8,
              9,
              7,
              4,
              5,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 -0.29",
          "10 0.96",
          "2 -0.34",
          "3 -0.34",
          "4 -0.34",
          "5 -0.34",
          "6 -0.34",
          "7 -0.56",
          "8 0.57",
          "9 1.02"
        }
      },
      {
        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 { 3, 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 7 acceptor"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}