PC-Compounds ::= {
  {
    id {
      id cid 321710
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        7,
        7,
        8,
        8,
        9,
        9,
        10
      },
      aid2 {
        6,
        5,
        6,
        13,
        4,
        5,
        7,
        6,
        11,
        12,
        8,
        9,
        14,
        10,
        15,
        10,
        16,
        17
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 33159, 10, -4 },
              { 12014, 10, -4 },
              { -1413, 10, -4 },
              { 1259, 10, -3 },
              { -1163, 10, -4 },
              { 20955, 10, -4 },
              { -13425, 10, -4 },
              { -12652, 10, -4 },
              { -25225, 10, -4 },
              { -2484, 10, -3 },
              { 14712, 10, -4 },
              { 1471, 10, -3 },
              { 14662, 10, -4 },
              { -1376, 10, -3 },
              { -12323, 10, -4 },
              { -34833, 10, -4 },
              { -3415, 10, -3 }
            },
            y {
              { -788, 10, -4 },
              { -11068, 10, -4 },
              { 7289, 10, -4 },
              { 12541, 10, -4 },
              { -6634, 10, -4 },
              { -304, 10, -4 },
              { 1411, 10, -3 },
              { -1428, 10, -3 },
              { 6603, 10, -4 },
              { -7468, 10, -4 },
              { 18286, 10, -4 },
              { 18286, 10, -4 },
              { -20847, 10, -4 },
              { 24947, 10, -4 },
              { -25113, 10, -4 },
              { 11687, 10, -4 },
              { -13075, 10, -4 }
            },
            z {
              { 6, 10, -4 },
              { -1, 10, -4 },
              { -4, 10, -4 },
              { -2, 10, -4 },
              { -3, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 3, 10, -4 },
              { 3, 10, -4 },
              { -9054, 10, -4 },
              { 905, 10, -3 },
              { 1, 10, -4 },
              { 2, 10, -4 },
              { -1, 10, -4 },
              { 7, 10, -4 },
              { 6, 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 "0004E8AE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 265254, 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 { 20388, 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 18339913909052446200",
                  "12897270 3 18410291427916867509",
                  "13024252 1 15719393927828777729",
                  "14128692 85 18339645662580320788",
                  "14325111 11 18410575076315964800",
                  "16945 1 18410575080468357893",
                  "193761 8 17401769017377438471",
                  "20871998 184 18129947896085054359",
                  "21040471 1 18338797797413085061",
                  "23235685 24 18340482275197173201",
                  "23402655 69 18124014764624074717",
                  "23552423 10 18188490310178620996",
                  "2748010 2 18122624121993485597",
                  "29004967 10 18412548725220139386",
                  "369184 2 18411697690382759601",
                  "5084963 1 18271807951288695993",
                  "528886 8 18411131412030163521"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 19494, 10, -2 },
                  { 384, 10, -2 },
                  { 149, 10, -2 },
                  { 6, 10, -1 },
                  { 143, 10, -2 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { -13, 10, -2 },
                  { 0, 10, 0 },
                  { -43, 10, -2 },
                  { 0, 10, 0 },
                  { -4, 10, -2 },
                  { 1, 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 { 426266, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1082, 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 {
          "15",
          "1 -0.57",
          "10 -0.15",
          "13 0.37",
          "14 0.15",
          "15 0.15",
          "16 0.15",
          "17 0.15",
          "2 -0.55",
          "3 -0.14",
          "4 0.2",
          "5 0.12",
          "6 0.57",
          "7 -0.15",
          "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 { 4, 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 acceptor",
          "1 2 donor",
          "5 2 3 4 5 6 rings",
          "6 3 5 7 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 3
    }
  }
}