PC-Compounds ::= {
  {
    id {
      id cid 134664
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11
      },
      aid2 {
        2,
        4,
        17,
        11,
        4,
        5,
        7,
        6,
        8,
        12,
        9,
        13,
        10,
        14,
        9,
        15,
        16,
        11,
        18,
        19
      },
      order {
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          19
        },
        conformers {
          {
            x {
              { -953, 10, -3 },
              { -20457, 10, -4 },
              { 2512, 10, -4 },
              { 2301, 10, -4 },
              { 14748, 10, -4 },
              { 14419, 10, -4 },
              { -9338, 10, -4 },
              { 2662, 10, -3 },
              { 26462, 10, -4 },
              { -22006, 10, -4 },
              { -25731, 10, -4 },
              { 15157, 10, -4 },
              { 14507, 10, -4 },
              { -7476, 10, -4 },
              { 35971, 10, -4 },
              { 35678, 10, -4 },
              { -7873, 10, -4 },
              { -30094, 10, -4 },
              { -34768, 10, -4 }
            },
            y {
              { -14142, 10, -4 },
              { -12653, 10, -4 },
              { 7288, 10, -4 },
              { -6718, 10, -4 },
              { 13831, 10, -4 },
              { -13806, 10, -4 },
              { 1566, 10, -3 },
              { 663, 10, -3 },
              { -7205, 10, -4 },
              { 1208, 10, -3 },
              { -965, 10, -4 },
              { 24679, 10, -4 },
              { -24655, 10, -4 },
              { 25708, 10, -4 },
              { 11839, 10, -4 },
              { -1287, 10, -3 },
              { -23685, 10, -4 },
              { 19101, 10, -4 },
              { -459, 10, -4 }
            },
            z {
              { -4464, 10, -4 },
              { 3375, 10, -4 },
              { -1063, 10, -4 },
              { -2312, 10, -4 },
              { 125, 10, -3 },
              { -1102, 10, -4 },
              { -3253, 10, -4 },
              { 2513, 10, -4 },
              { 1314, 10, -4 },
              { -1024, 10, -4 },
              { 4766, 10, -4 },
              { 2047, 10, -4 },
              { -1972, 10, -4 },
              { -6986, 10, -4 },
              { 4341, 10, -4 },
              { 2247, 10, -4 },
              { -7554, 10, -4 },
              { -2743, 10, -4 },
              { 11082, 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 "00020E0800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 519612, 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 { 20307, 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 {
                  "10857977 72 18335697264774839704",
                  "12524768 44 18340488850586329775",
                  "12696612 119 18408608084384174492",
                  "14325111 11 18411418388680950440",
                  "15775835 57 18342747359138937856",
                  "16945 1 18410573972340467292",
                  "17844478 74 18260561021273589337",
                  "193761 8 15672104327707436660",
                  "19973954 147 18410577266564656472",
                  "20201158 50 18339358561265037003",
                  "20871998 184 18272091638411200895",
                  "21040471 1 18339358552865104020",
                  "21501502 16 18410573976582654532",
                  "23552423 10 18259988201395540484",
                  "241688 4 17908414006816452459",
                  "2748010 2 18267022760704647676",
                  "369184 2 18334572425872534121",
                  "5084963 1 18343302582451332040",
                  "66348 1 17978509732697176664"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 21641, 10, -2 },
                  { 39, 10, -1 },
                  { 177, 10, -2 },
                  { 67, 10, -2 },
                  { 15, 10, -2 },
                  { 1, 10, -2 },
                  { 1, 10, -2 },
                  { -2, 10, -2 },
                  { 53, 10, -2 },
                  { -16, 10, -2 },
                  { -1, 10, -1 },
                  { -5, 10, -2 },
                  { 0, 10, 0 },
                  { 2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 465739, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1148, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.46",
          "10 -0.14",
          "11 0.38",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.15",
          "16 0.15",
          "17 0.4",
          "18 0.15",
          "19 0.06",
          "2 -0.49",
          "3 0.03",
          "4 0.1",
          "5 -0.15",
          "6 -0.15",
          "7 -0.18",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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, -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 {
          "4",
          "1 1 donor",
          "1 2 acceptor",
          "6 3 4 5 6 8 9 rings",
          "7 1 2 3 4 7 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 2
    }
  }
}