PC-Compounds ::= {
  {
    id {
      id cid 3031
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        cl,
        cl,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9
      },
      aid2 {
        5,
        6,
        10,
        5,
        6,
        10,
        7,
        8,
        9,
        11,
        9,
        12,
        13
      },
      order {
        single,
        single,
        triple,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { 521, 10, -3 },
              { 5211, 10, -4 },
              { 30033, 10, -4 },
              { 4124, 10, -4 },
              { -285, 10, -3 },
              { -2849, 10, -4 },
              { -16799, 10, -4 },
              { -16798, 10, -4 },
              { -23773, 10, -4 },
              { 1849, 10, -3 },
              { -22397, 10, -4 },
              { -22395, 10, -4 },
              { -34634, 10, -4 }
            },
            y {
              { -27397, 10, -4 },
              { 27397, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { -1208, 10, -3 },
              { 1208, 10, -3 },
              { -12079, 10, -4 },
              { 1208, 10, -3 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -21398, 10, -4 },
              { 214, 10, -2 },
              { 1, 10, -4 }
            },
            z {
              { -5, 10, -4 },
              { 1, 10, -4 },
              { -1, 10, -3 },
              { 14, 10, -4 },
              { 11, 10, -4 },
              { 5, 10, -4 },
              { 0, 10, 0 },
              { -7, 10, -4 },
              { -8, 10, -4 },
              { 0, 10, 0 },
              { -6, 10, -4 },
              { -16, 10, -4 },
              { -18, 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 "00000BD700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 194617, 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 { 10148, 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 {
                  "161256 15 17908718236498281199",
                  "16945 1 18410855460444646917",
                  "18185500 45 18410854330773341535",
                  "193761 8 17690280404538616613",
                  "21040471 1 18266741272879997121",
                  "23552423 10 18118973477064691990",
                  "241688 4 17905893578447175889",
                  "2748010 2 18120652697950805885",
                  "5084963 1 18059294391248737699",
                  "66348 1 18410853261147104344"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 20455, 10, -2 },
                  { 287, 10, -2 },
                  { 285, 10, -2 },
                  { 62, 10, -2 },
                  { 8, 10, -1 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 4, 10, -1 },
                  { 0, 10, 0 },
                  { -2, 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 { 411307, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1184, 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 {
          "13",
          "1 -0.18",
          "10 0.48",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "2 -0.18",
          "3 -0.56",
          "4 0.07",
          "5 0.18",
          "6 0.18",
          "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 { 0, 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 {
          "2",
          "1 3 acceptor",
          "6 4 5 6 7 8 9 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
    }
  }
}