PC-Compounds ::= {
  {
    id {
      id cid 10986786
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        c
      },
      charge {
        {
          aid 8,
          value 1
        },
        {
          aid 9,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        7,
        8
      },
      aid2 {
        5,
        6,
        7,
        10,
        10,
        10,
        10,
        8,
        9
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double
      }
    },
    stereo {
      planar {
        left 7,
        ltop -1,
        lbottom 1,
        right 8,
        rtop -1,
        rbottom 9,
        parity any,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10
        },
        conformers {
          {
            x {
              { 986, 10, -4 },
              { -16457, 10, -4 },
              { -16479, 10, -4 },
              { -24838, 10, -4 },
              { 2115, 10, -4 },
              { 2116, 10, -4 },
              { 10664, 10, -4 },
              { 22791, 10, -4 },
              { 33881, 10, -4 },
              { -14779, 10, -4 }
            },
            y {
              { -551, 10, -3 },
              { 10247, 10, -4 },
              { 10203, 10, -4 },
              { -6706, 10, -4 },
              { -12608, 10, -4 },
              { -12606, 10, -4 },
              { 7637, 10, -4 },
              { 4823, 10, -4 },
              { 2146, 10, -4 },
              { 2374, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { -10899, 10, -4 },
              { 10928, 10, -4 },
              { -29, 10, -4 },
              { -12611, 10, -4 },
              { 12613, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00A7A52200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 15684, 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 { 1524, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "16714656 1 17917146212173732591",
                  "20653085 51 17560258971583149104",
                  "23235685 24 18131348592273012233",
                  "24536 1 17914887639513067587",
                  "5084963 1 18335419105602656032"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16114, 10, -2 },
                  { 35, 10, -1 },
                  { 117, 10, -2 },
                  { 102, 10, -2 },
                  { 229, 10, -2 },
                  { 16, 10, -2 },
                  { 0, 10, 0 },
                  { -79, 10, -2 },
                  { 0, 10, 0 },
                  { -22, 10, -2 },
                  { 0, 10, 0 },
                  { -28, 10, -2 },
                  { 16, 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 { 305211, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 993, 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 {
              1,
              2,
              3,
              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 {
          "10",
          "1 1.38",
          "10 1.13",
          "2 -0.34",
          "3 -0.34",
          "4 -0.34",
          "5 -0.65",
          "6 -0.65",
          "7 -0.51",
          "8 0.69",
          "9 -0.37"
        }
      },
      {
        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 {
          "3",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}