PC-Compounds ::= {
  {
    id {
      id cid 594
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6
      },
      aid2 {
        6,
        13,
        7,
        14,
        7,
        5,
        11,
        12,
        6,
        7,
        8,
        9,
        10
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 7,
        below 8,
        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
        },
        conformers {
          {
            x {
              { 1976, 10, -3 },
              { -14422, 10, -4 },
              { -15785, 10, -4 },
              { 5091, 10, -4 },
              { 1743, 10, -4 },
              { 13878, 10, -4 },
              { -10265, 10, -4 },
              { -1394, 10, -4 },
              { 11402, 10, -4 },
              { 22226, 10, -4 },
              { 8058, 10, -4 },
              { 13054, 10, -4 },
              { 23977, 10, -4 },
              { -22213, 10, -4 }
            },
            y {
              { -9107, 10, -4 },
              { -12519, 10, -4 },
              { 3574, 10, -4 },
              { 18031, 10, -4 },
              { 5237, 10, -4 },
              { -4086, 10, -4 },
              { -113, 10, -3 },
              { 716, 10, -3 },
              { -13264, 10, -4 },
              { 625, 10, -4 },
              { 16874, 10, -4 },
              { 22097, 10, -4 },
              { 3004, 10, -4 },
              { -16426, 10, -4 }
            },
            z {
              { -9628, 10, -4 },
              { 5781, 10, -4 },
              { -10131, 10, -4 },
              { 804, 10, -4 },
              { 6543, 10, -4 },
              { 6888, 10, -4 },
              { -256, 10, -4 },
              { 16881, 10, -4 },
              { 12331, 10, -4 },
              { 12198, 10, -4 },
              { -8877, 10, -4 },
              { 57, 10, -2 },
              { -13542, 10, -4 },
              { 1278, 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 "0000025200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 72123, 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 { 25431, 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 15823066956410464072",
                  "139733 1 11386375837152755234",
                  "16714656 1 17981624666482150064",
                  "20711978 78 18057045928640472079",
                  "21040471 1 17751617893565953585",
                  "24536 1 18272081746895465009",
                  "29004967 10 18273218612001650242",
                  "5943 1 9791597120917798192"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13119, 10, -2 },
                  { 233, 10, -2 },
                  { 138, 10, -2 },
                  { 104, 10, -2 },
                  { 75, 10, -2 },
                  { 46, 10, -2 },
                  { -9, 10, -2 },
                  { -92, 10, -2 },
                  { -54, 10, -2 },
                  { -3, 10, -2 },
                  { 2, 10, -2 },
                  { 3, 10, -2 },
                  { -12, 10, -2 },
                  { 31, 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 { 231824, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 871, 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,
              7,
              9,
              8,
              4,
              3,
              10,
              2,
              6,
              11,
              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 {
          "11",
          "1 -0.41",
          "11 0.36",
          "12 0.36",
          "13 0.18",
          "14 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.99",
          "5 0.33",
          "6 0.23",
          "7 0.66"
        }
      },
      {
        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 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 7 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      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 1
    }
  }
}