PC-Compounds ::= {
  {
    id {
      id cid 614
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
        8,
        17,
        8,
        4,
        7,
        16,
        5,
        8,
        9,
        6,
        10,
        11,
        7,
        12,
        13,
        14,
        15
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 3,
        top 5,
        bottom 8,
        below 9,
        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,
          15,
          16,
          17
        },
        conformers {
          {
            x {
              { -22137, 10, -4 },
              { -17226, 10, -4 },
              { 7304, 10, -4 },
              { -723, 10, -4 },
              { 6784, 10, -4 },
              { 19016, 10, -4 },
              { 20995, 10, -4 },
              { -14014, 10, -4 },
              { -2072, 10, -4 },
              { 1012, 10, -4 },
              { 10021, 10, -4 },
              { 27748, 10, -4 },
              { 16898, 10, -4 },
              { 25861, 10, -4 },
              { 26955, 10, -4 },
              { 6799, 10, -4 },
              { -30937, 10, -4 }
            },
            y {
              { 9468, 10, -4 },
              { -11367, 10, -4 },
              { -10853, 10, -4 },
              { 1103, 10, -4 },
              { 12753, 10, -4 },
              { 6393, 10, -4 },
              { -6264, 10, -4 },
              { -1231, 10, -4 },
              { 2589, 10, -4 },
              { 18405, 10, -4 },
              { 19734, 10, -4 },
              { 12975, 10, -4 },
              { 3955, 10, -4 },
              { -4081, 10, -4 },
              { -13695, 10, -4 },
              { -17366, 10, -4 },
              { 8126, 10, -4 }
            },
            z {
              { -1657, 10, -4 },
              { 6179, 10, -4 },
              { -3656, 10, -4 },
              { -6221, 10, -4 },
              { 145, 10, -4 },
              { 6566, 10, -4 },
              { -1511, 10, -4 },
              { 155, 10, -4 },
              { -16993, 10, -4 },
              { 7534, 10, -4 },
              { -767, 10, -3 },
              { 6281, 10, -4 },
              { 17051, 10, -4 },
              { -11089, 10, -4 },
              { 3856, 10, -4 },
              { -11469, 10, -4 },
              { 2463, 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 "0000026600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 53682, 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 { 30502, 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 {
                  "10857977 72 18335975480092840840",
                  "20096714 4 18059570347202963900",
                  "21040471 1 18270677700817365756",
                  "23552423 10 18113623378259395166",
                  "24536 1 18261384602548072693",
                  "29004967 10 18412265034335638138",
                  "5084963 1 17845936367354760394"
                }
              },
              {
                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 },
                  { 286, 10, -2 },
                  { 126, 10, -2 },
                  { 75, 10, -2 },
                  { 39, 10, -2 },
                  { 6, 10, -2 },
                  { -2, 10, -2 },
                  { -1, 10, -2 },
                  { -35, 10, -2 },
                  { -3, 10, -2 },
                  { -4, 10, -2 },
                  { -4, 10, -2 },
                  { -2, 10, -2 },
                  { 32, 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 { 294065, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 892, 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,
              4
            }
          }
        }
      }
    },
    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 -0.65",
          "16 0.36",
          "17 0.5",
          "2 -0.57",
          "3 -0.9",
          "4 0.33",
          "7 0.27",
          "8 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "3 1 2 8 anion",
          "5 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}