PC-Compounds ::= {
  {
    id {
      id cid 439685
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        8,
        9,
        16,
        9,
        5,
        8,
        15,
        6,
        9,
        10,
        7,
        11,
        12,
        8,
        13,
        14
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 9,
        bottom 6,
        below 10,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -26935, 10, -4 },
              { 26859, 10, -4 },
              { 14442, 10, -4 },
              { -6139, 10, -4 },
              { 5122, 10, -4 },
              { -448, 10, -4 },
              { -12028, 10, -4 },
              { -16407, 10, -4 },
              { 15534, 10, -4 },
              { 8937, 10, -4 },
              { 6833, 10, -4 },
              { -4438, 10, -4 },
              { -8676, 10, -4 },
              { -20186, 10, -4 },
              { -6459, 10, -4 },
              { 33631, 10, -4 }
            },
            y {
              { 7906, 10, -4 },
              { -3871, 10, -4 },
              { 14745, 10, -4 },
              { 5347, 10, -4 },
              { -3514, 10, -4 },
              { -15756, 10, -4 },
              { -10363, 10, -4 },
              { 1954, 10, -4 },
              { 3551, 10, -4 },
              { -5542, 10, -4 },
              { -21202, 10, -4 },
              { -22739, 10, -4 },
              { -7373, 10, -4 },
              { -17588, 10, -4 },
              { 13496, 10, -4 },
              { 828, 10, -4 }
            },
            z {
              { 1837, 10, -4 },
              { 1809, 10, -4 },
              { 5286, 10, -4 },
              { -8612, 10, -4 },
              { -7736, 10, -4 },
              { -724, 10, -4 },
              { 7669, 10, -4 },
              { 129, 10, -4 },
              { 342, 10, -4 },
              { -17779, 10, -4 },
              { 5361, 10, -4 },
              { -8192, 10, -4 },
              { 17649, 10, -4 },
              { 8454, 10, -4 },
              { -14661, 10, -4 },
              { 7129, 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 "0006B58500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 151254, 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 { 30506, 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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                  "12897270 3 9367350335965101890",
                  "137420 1 14019032635940932750",
                  "14128692 85 11675469338485328137",
                  "18185500 45 16968867147474225606",
                  "20645464 45 18270955851758310760",
                  "20653085 51 16845303755798117768",
                  "21040471 1 18261685817342201319",
                  "24536 1 17606391305371734486",
                  "29004967 10 18130514050173456598",
                  "369184 2 17988638657198086362",
                  "5084963 1 18113616802542957351"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16263, 10, -2 },
                  { 297, 10, -2 },
                  { 135, 10, -2 },
                  { 82, 10, -2 },
                  { 18, 10, -2 },
                  { 2, 10, -1 },
                  { 5, 10, -2 },
                  { -68, 10, -2 },
                  { -49, 10, -2 },
                  { -4, 10, -2 },
                  { -15, 10, -2 },
                  { -3, 10, -2 },
                  { 2, 10, -2 },
                  { 22, 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 { 331802, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 956, 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,
              6,
              5,
              4,
              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 -0.57",
          "15 0.37",
          "16 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.73",
          "5 0.36",
          "7 0.06",
          "8 0.57",
          "9 0.66"
        }
      },
      {
        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 { 18, 10, -1 }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "3 2 3 9 anion",
          "5 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}