PC-Compounds ::= {
  {
    id {
      id cid 6288
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        5,
        16,
        8,
        17,
        8,
        6,
        14,
        15,
        6,
        7,
        10,
        8,
        9,
        11,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 8,
        below 9,
        parity clockwise,
        type tetrahedral
      }
    },
    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 {
              { -17106, 10, -4 },
              { 9758, 10, -4 },
              { 20214, 10, -4 },
              { 4053, 10, -4 },
              { -13544, 10, -4 },
              { 664, 10, -4 },
              { -15255, 10, -4 },
              { 11216, 10, -4 },
              { 1453, 10, -4 },
              { -20741, 10, -4 },
              { -13273, 10, -4 },
              { -25518, 10, -4 },
              { -8762, 10, -4 },
              { 13076, 10, -4 },
              { -2745, 10, -4 },
              { -1607, 10, -3 },
              { 16641, 10, -4 }
            },
            y {
              { -11847, 10, -4 },
              { -16811, 10, -4 },
              { 1505, 10, -4 },
              { 18669, 10, -4 },
              { 188, 10, -3 },
              { 4488, 10, -4 },
              { 5514, 10, -4 },
              { -3398, 10, -4 },
              { 1699, 10, -4 },
              { 7709, 10, -4 },
              { 16097, 10, -4 },
              { 3376, 10, -4 },
              { -531, 10, -4 },
              { 20515, 10, -4 },
              { 24357, 10, -4 },
              { -14093, 10, -4 },
              { -21843, 10, -4 }
            },
            z {
              { 3581, 10, -4 },
              { 131, 10, -3 },
              { -7007, 10, -4 },
              { 5743, 10, -4 },
              { 2043, 10, -4 },
              { 7285, 10, -4 },
              { -12654, 10, -4 },
              { -3, 10, -2 },
              { 17857, 10, -4 },
              { 7921, 10, -4 },
              { -14579, 10, -4 },
              { -15856, 10, -4 },
              { -19078, 10, -4 },
              { 10115, 10, -4 },
              { 10777, 10, -4 },
              { 12985, 10, -4 },
              { -354, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000189000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 67234, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35586, 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 13495736796882073608",
                  "18185500 45 18270121205962491394",
                  "21040471 1 17751616811345107861",
                  "24536 1 18193275195867535578",
                  "29004967 10 18272373078769385426",
                  "5943 1 15743565239240249753"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 14205, 10, -2 },
                  { 22, 10, -1 },
                  { 148, 10, -2 },
                  { 98, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { -2, 10, -1 },
                  { -32, 10, -2 },
                  { -58, 10, -2 },
                  { 15, 10, -2 },
                  { 3, 10, -1 },
                  { -22, 10, -2 },
                  { 18, 10, -2 },
                  { 2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 265499, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 889, 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,
              6,
              2,
              4,
              9,
              5,
              8,
              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 {
          "11",
          "1 -0.68",
          "14 0.36",
          "15 0.36",
          "16 0.4",
          "17 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.99",
          "5 0.28",
          "6 0.33",
          "8 0.66"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "7",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}