PC-Compounds ::= {
  {
    id {
      id cid 171001
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9
      },
      aid2 {
        5,
        8,
        8,
        9,
        6,
        16,
        7,
        17,
        6,
        9,
        10,
        7,
        11,
        8,
        12,
        13,
        14,
        15
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 9,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 3,
        top 5,
        bottom 7,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 8,
        bottom 6,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 2,
        bottom 7,
        below 13,
        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 {
              { 5193, 10, -4 },
              { 12837, 10, -4 },
              { -6402, 10, -4 },
              { -21767, 10, -4 },
              { 7193, 10, -4 },
              { -6613, 10, -4 },
              { -10144, 10, -4 },
              { 2025, 10, -4 },
              { 17678, 10, -4 },
              { 10387, 10, -4 },
              { -13682, 10, -4 },
              { -11614, 10, -4 },
              { 58, 10, -3 },
              { 27442, 10, -4 },
              { 1873, 10, -3 },
              { -15267, 10, -4 },
              { -2009, 10, -3 }
            },
            y {
              { 8823, 10, -4 },
              { 6587, 10, -4 },
              { -21197, 10, -4 },
              { 9454, 10, -4 },
              { -5231, 10, -4 },
              { -9155, 10, -4 },
              { 3071, 10, -4 },
              { 11963, 10, -4 },
              { -4315, 10, -4 },
              { -10758, 10, -4 },
              { -1032, 10, -3 },
              { 732, 10, -4 },
              { 22681, 10, -4 },
              { -1339, 10, -4 },
              { -13379, 10, -4 },
              { -2244, 10, -3 },
              { 1194, 10, -3 }
            },
            z {
              { 11293, 10, -4 },
              { -10273, 10, -4 },
              { -3867, 10, -4 },
              { 33, 10, -4 },
              { 888, 10, -3 },
              { 3523, 10, -4 },
              { -5028, 10, -4 },
              { -2445, 10, -4 },
              { -2117, 10, -4 },
              { 17742, 10, -4 },
              { 11824, 10, -4 },
              { -15615, 10, -4 },
              { -4028, 10, -4 },
              { 1841, 10, -4 },
              { -8129, 10, -4 },
              { -7664, 10, -4 },
              { 9285, 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 "00029BF900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 372386, 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 { 35575, 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 {
                  "12423570 1 11753200292358447936",
                  "13024252 1 15868893596255373236",
                  "137420 1 12558325283820920435",
                  "16945 1 17604156904317636408",
                  "21040471 1 18409441484017122073",
                  "29004967 10 17169273628609129288",
                  "5084963 1 18113611257924839929",
                  "5943 1 14024867701115386192",
                  "68250623 7 17460345275877069459"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16174, 10, -2 },
                  { 187, 10, -2 },
                  { 153, 10, -2 },
                  { 96, 10, -2 },
                  { 34, 10, -2 },
                  { 61, 10, -2 },
                  { 11, 10, -2 },
                  { -28, 10, -2 },
                  { -18, 10, -2 },
                  { 27, 10, -2 },
                  { -17, 10, -2 },
                  { -21, 10, -2 },
                  { -8, 10, -2 },
                  { -11, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 345361, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 925, 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 "2010.07.16"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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 -0.56",
          "16 0.4",
          "17 0.4",
          "2 -0.56",
          "3 -0.68",
          "4 -0.68",
          "5 0.28",
          "6 0.28",
          "7 0.28",
          "8 0.56",
          "9 0.28"
        }
      },
      {
        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 { 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "7 1 2 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}