PC-Compounds ::= {
  {
    id {
      id cid 642322
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        n,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        3,
        12,
        13,
        4,
        14,
        15,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 5,
        bottom 4,
        below 6,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 16331, 10, -4 },
              { -20033, 10, -4 },
              { 4702, 10, -4 },
              { -7924, 10, -4 },
              { 6925, 10, -4 },
              { 3983, 10, -4 },
              { -8927, 10, -4 },
              { -7196, 10, -4 },
              { 7179, 10, -4 },
              { -994, 10, -4 },
              { 16394, 10, -4 },
              { 24819, 10, -4 },
              { 17401, 10, -4 },
              { -28129, 10, -4 },
              { -19875, 10, -4 }
            },
            y {
              { -8216, 10, -4 },
              { 777, 10, -4 },
              { -151, 10, -4 },
              { -6594, 10, -4 },
              { 14183, 10, -4 },
              { -142, 10, -4 },
              { -16848, 10, -4 },
              { -7203, 10, -4 },
              { 14757, 10, -4 },
              { 20849, 10, -4 },
              { 18186, 10, -4 },
              { -3993, 10, -4 },
              { -8182, 10, -4 },
              { -4032, 10, -4 },
              { 9974, 10, -4 }
            },
            z {
              { -409, 10, -4 },
              { 969, 10, -4 },
              { 3394, 10, -4 },
              { -2526, 10, -4 },
              { -1428, 10, -4 },
              { 14336, 10, -4 },
              { 1225, 10, -4 },
              { -13453, 10, -4 },
              { -12368, 10, -4 },
              { 2136, 10, -4 },
              { 2375, 10, -4 },
              { 3336, 10, -4 },
              { -10548, 10, -4 },
              { -2935, 10, -4 },
              { -3413, 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 "0009CD1200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -61489, 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 { 20297, 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 {
                  "139733 1 9150878495173080282",
                  "16714656 1 18196940972035035678",
                  "20096714 4 18266742578587075813",
                  "21015797 1 8860460108019694002",
                  "24536 1 18193260000399816883",
                  "29004967 10 18334580118143280130",
                  "5943 1 11918508803214244348"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9294, 10, -2 },
                  { 2, 10, 0 },
                  { 123, 10, -2 },
                  { 63, 10, -2 },
                  { 76, 10, -2 },
                  { 3, 10, -1 },
                  { 0, 10, 0 },
                  { -14, 10, -2 },
                  { -1, 10, -2 },
                  { -49, 10, -2 },
                  { 8, 10, -2 },
                  { -1, 10, -2 },
                  { 1, 10, -2 },
                  { -6, 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 { 155868, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 631, 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,
              3
            }
          }
        }
      }
    },
    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 -0.99",
          "12 0.36",
          "13 0.36",
          "14 0.36",
          "15 0.36",
          "2 -0.99",
          "3 0.27",
          "4 0.27"
        }
      },
      {
        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 { 1, 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 {
          "4",
          "1 1 cation",
          "1 1 donor",
          "1 2 cation",
          "1 2 donor"
        }
      }
    },
    count {
      heavy-atom 5,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}