PC-Compounds ::= {
  {
    id {
      id cid 16249
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8
      },
      aid2 {
        5,
        9,
        5,
        10,
        9,
        10,
        6,
        7,
        11,
        12,
        13,
        14,
        15,
        16,
        9,
        10,
        17,
        18
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        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,
          16,
          17,
          18
        },
        conformers {
          {
            x {
              { -4736, 10, -4 },
              { -474, 10, -3 },
              { 14842, 10, -4 },
              { 14829, 10, -4 },
              { -11874, 10, -4 },
              { -24374, 10, -4 },
              { -15987, 10, -4 },
              { 14978, 10, -4 },
              { 8535, 10, -4 },
              { 8529, 10, -4 },
              { -30484, 10, -4 },
              { -30484, 10, -4 },
              { -21565, 10, -4 },
              { -21828, 10, -4 },
              { -7253, 10, -4 },
              { -21829, 10, -4 },
              { 15558, 10, -4 },
              { 25136, 10, -4 }
            },
            y {
              { 12093, 10, -4 },
              { -12087, 10, -4 },
              { 23215, 10, -4 },
              { -23225, 10, -4 },
              { 3, 10, -4 },
              { 5, 10, -4 },
              { 1, 10, -4 },
              { -4, 10, -4 },
              { 12745, 10, -4 },
              { -12748, 10, -4 },
              { 8933, 10, -4 },
              { -8923, 10, -4 },
              { 8, 10, -4 },
              { 893, 10, -3 },
              { -1, 10, -4 },
              { -8928, 10, -4 },
              { -4, 10, -4 },
              { -6, 10, -4 }
            },
            z {
              { 2974, 10, -4 },
              { 2982, 10, -4 },
              { 1643, 10, -4 },
              { 164, 10, -3 },
              { -151, 10, -4 },
              { 8644, 10, -4 },
              { -14889, 10, -4 },
              { -3932, 10, -4 },
              { 544, 10, -4 },
              { 545, 10, -4 },
              { 6926, 10, -4 },
              { 6931, 10, -4 },
              { 19243, 10, -4 },
              { -17363, 10, -4 },
              { -21485, 10, -4 },
              { -1736, 10, -3 },
              { -14854, 10, -4 },
              { 195, 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 "00003F7900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 173869, 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 { 25371, 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 {
                  "100427 49 18196084452540145704",
                  "12423570 1 11781141193459763773",
                  "13024252 1 14350526286290010572",
                  "137420 1 12527186985525566178",
                  "16945 1 18410576184238003749",
                  "18185500 45 18269271253372526286",
                  "20711978 78 18410014321127690143",
                  "21040471 1 17906462373687868272",
                  "241688 4 17907009582575301778",
                  "2748010 2 18049167957797172174",
                  "29004967 10 18336270024496927043",
                  "5084963 1 18054212508492339308"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 18232, 10, -2 },
                  { 25, 10, -1 },
                  { 205, 10, -2 },
                  { 95, 10, -2 },
                  { 95, 10, -2 },
                  { 0, 10, 0 },
                  { -31, 10, -2 },
                  { 0, 10, 0 },
                  { 17, 10, -2 },
                  { -156, 10, -2 },
                  { 28, 10, -2 },
                  { 57, 10, -2 },
                  { 0, 10, 0 },
                  { 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 { 369538, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1063, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 -0.43",
          "10 0.66",
          "2 -0.43",
          "3 -0.57",
          "4 -0.57",
          "5 0.56",
          "8 0.12",
          "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 { 8, 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 {
          "5",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 8 anion",
          "3 5 6 7 hydrophobe",
          "6 1 2 5 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}