PC-Compounds ::= {
  {
    id {
      id cid 10887863
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6
      },
      aid2 {
        7,
        8,
        5,
        8,
        15,
        5,
        7,
        9,
        10,
        11,
        12,
        7,
        8,
        13,
        14
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 23447, 10, -4 },
              { -23466, 10, -4 },
              { -11964, 10, -4 },
              { 12077, 10, -4 },
              { 289, 10, -4 },
              { -185, 10, -4 },
              { 12743, 10, -4 },
              { -1294, 10, -3 },
              { 21389, 10, -4 },
              { 1102, 10, -3 },
              { 1461, 10, -4 },
              { -83, 10, -3 },
              { -334, 10, -4 },
              { -194, 10, -4 },
              { -20327, 10, -4 }
            },
            y {
              { -10019, 10, -4 },
              { -9574, 10, -4 },
              { 10191, 10, -4 },
              { 107, 10, -2 },
              { 17125, 10, -4 },
              { -10934, 10, -4 },
              { -3929, 10, -4 },
              { -356, 10, -3 },
              { 15597, 10, -4 },
              { 11402, 10, -4 },
              { 16699, 10, -4 },
              { 27587, 10, -4 },
              { -20492, 10, -4 },
              { -12831, 10, -4 },
              { 15648, 10, -4 }
            },
            z {
              { -219, 10, -4 },
              { -2168, 10, -4 },
              { -118, 10, -4 },
              { -3823, 10, -4 },
              { 3207, 10, -4 },
              { 3348, 10, -4 },
              { -164, 10, -4 },
              { -62, 10, -4 },
              { -814, 10, -4 },
              { -14703, 10, -4 },
              { 14093, 10, -4 },
              { 21, 10, -3 },
              { -2004, 10, -4 },
              { 14133, 10, -4 },
              { -1958, 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 "00A622B700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 97413, 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 { 25371, 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 {
                  "16714656 1 18050573941169317788",
                  "18185500 45 18263363581712461170",
                  "21040471 1 17113537575968589137",
                  "23552423 10 18188780422688336070",
                  "241688 4 18337108973359697928",
                  "29004967 10 18338519767010630563"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14792, 10, -2 },
                  { 249, 10, -2 },
                  { 165, 10, -2 },
                  { 64, 10, -2 },
                  { 28, 10, -2 },
                  { 48, 10, -2 },
                  { -1, 10, -2 },
                  { -92, 10, -2 },
                  { 25, 10, -2 },
                  { -19, 10, -2 },
                  { -11, 10, -2 },
                  { -2, 10, -2 },
                  { 4, 10, -2 },
                  { -1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 295262, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 865, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.57",
          "15 0.37",
          "2 -0.57",
          "3 -0.73",
          "4 0.06",
          "5 0.3",
          "6 0.12",
          "7 0.45",
          "8 0.57"
        }
      },
      {
        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 { 8, 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 6 anion",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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 8
    }
  }
}