PC-Compounds ::= {
  {
    id {
      id cid 110702
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9
      },
      aid2 {
        4,
        5,
        4,
        6,
        9,
        7,
        8,
        6,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 9,
        below 10,
        parity any,
        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,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { 176, 10, -4 },
              { 769, 10, -3 },
              { -21524, 10, -4 },
              { 10425, 10, -4 },
              { -9014, 10, -4 },
              { -1475, 10, -4 },
              { 10639, 10, -4 },
              { 2381, 10, -3 },
              { -20728, 10, -4 },
              { -12614, 10, -4 },
              { -7756, 10, -4 },
              { 436, 10, -3 },
              { 18667, 10, -4 },
              { 11904, 10, -4 },
              { 1274, 10, -4 },
              { 31923, 10, -4 },
              { 23548, 10, -4 },
              { 26192, 10, -4 },
              { -28895, 10, -4 }
            },
            y {
              { 2001, 10, -4 },
              { -695, 10, -3 },
              { 11409, 10, -4 },
              { 2609, 10, -4 },
              { -7929, 10, -4 },
              { -16184, 10, -4 },
              { 16542, 10, -4 },
              { -695, 10, -4 },
              { -804, 10, -4 },
              { -13824, 10, -4 },
              { -20682, 10, -4 },
              { -24068, 10, -4 },
              { 17477, 10, -4 },
              { 24257, 10, -4 },
              { 1866, 10, -3 },
              { -713, 10, -4 },
              { -10661, 10, -4 },
              { 6416, 10, -4 },
              { -7249, 10, -4 }
            },
            z {
              { -10048, 10, -4 },
              { 10307, 10, -4 },
              { 1129, 10, -4 },
              { -22, 10, -4 },
              { -5678, 10, -4 },
              { 4424, 10, -4 },
              { 6118, 10, -4 },
              { -6553, 10, -4 },
              { 322, 10, -4 },
              { -14157, 10, -4 },
              { 12162, 10, -4 },
              { -454, 10, -4 },
              { 1351, 10, -3 },
              { -1549, 10, -4 },
              { 11376, 10, -4 },
              { 801, 10, -4 },
              { -11105, 10, -4 },
              { -14533, 10, -4 },
              { 3998, 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 "0001B06E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 164429, 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 { 25423, 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 {
                  "137420 1 10908551306567393998",
                  "16945 1 18342459261306767422",
                  "20096714 4 18412539933580294433",
                  "20653085 51 17988380241937854184",
                  "21040471 1 18260544562695160278",
                  "24536 1 18055896930262212142",
                  "29004967 10 17918003801532087190",
                  "5084963 1 17967530220167543447"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16761, 10, -2 },
                  { 265, 10, -2 },
                  { 148, 10, -2 },
                  { 93, 10, -2 },
                  { 16, 10, -2 },
                  { 18, 10, -2 },
                  { -1, 10, -2 },
                  { 55, 10, -2 },
                  { 32, 10, -2 },
                  { 7, 10, -2 },
                  { -33, 10, -2 },
                  { -18, 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 "2012.01.18"
                },
                value fval { 334035, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1008, 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,
              3,
              2,
              4,
              5
            }
          }
        }
      }
    },
    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 -0.56",
          "19 0.06",
          "2 -0.56",
          "3 -0.57",
          "4 0.56",
          "5 0.34",
          "6 0.28",
          "9 0.45"
        }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 4 7 8 hydrophobe",
          "5 1 2 4 5 6 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      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 2
    }
  }
}