PC-Compounds ::= {
  {
    id {
      id cid 40467128
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        13,
        13,
        14,
        14
      },
      aid2 {
        7,
        11,
        10,
        12,
        12,
        14,
        22,
        7,
        9,
        10,
        8,
        15,
        10,
        16,
        17,
        11,
        12,
        18,
        13,
        14,
        19,
        20,
        21
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 6,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 12,
        bottom 11,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 1,
        lbottom 9,
        right 13,
        rtop 14,
        rbottom 19,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
            x {
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              { -30606, 10, -4 },
              { -8827, 10, -4 },
              { -662, 10, -3 },
              { 43565, 10, -4 },
              { -12553, 10, -4 },
              { -5904, 10, -4 },
              { -17355, 10, -4 },
              { -265, 10, -3 },
              { -22241, 10, -4 },
              { 9214, 10, -4 },
              { -6396, 10, -4 },
              { 20783, 10, -4 },
              { 32276, 10, -4 },
              { -5494, 10, -4 },
              { -14392, 10, -4 },
              { -2425, 10, -3 },
              { -611, 10, -4 },
              { 22129, 10, -4 },
              { 30332, 10, -4 },
              { 34709, 10, -4 },
              { 50978, 10, -4 }
            },
            y {
              { -1537, 10, -3 },
              { 145, 10, -4 },
              { 16033, 10, -4 },
              { 28758, 10, -4 },
              { -1738, 10, -4 },
              { -4793, 10, -4 },
              { -17706, 10, -4 },
              { -21404, 10, -4 },
              { 5778, 10, -4 },
              { -6999, 10, -4 },
              { -1504, 10, -4 },
              { 1803, 10, -3 },
              { 4153, 10, -4 },
              { -3383, 10, -4 },
              { -23697, 10, -4 },
              { -23546, 10, -4 },
              { -29053, 10, -4 },
              { 8125, 10, -4 },
              { 14861, 10, -4 },
              { -1409, 10, -3 },
              { 704, 10, -4 },
              { -6447, 10, -4 }
            },
            z {
              { -495, 10, -4 },
              { 648, 10, -3 },
              { 12092, 10, -4 },
              { -6794, 10, -4 },
              { -1109, 10, -4 },
              { -796, 10, -3 },
              { -5924, 10, -4 },
              { 364, 10, -3 },
              { -8024, 10, -4 },
              { 1433, 10, -4 },
              { -2101, 10, -4 },
              { -132, 10, -4 },
              { 1538, 10, -4 },
              { 7356, 10, -4 },
              { -1509, 10, -3 },
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              { -12, 10, -4 },
              { -18535, 10, -4 },
              { 228, 10, -4 },
              { 8448, 10, -4 },
              { 17216, 10, -4 },
              { 3067, 10, -4 }
            },
            data {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "02697AB800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 359975, 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 { 40657, 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 {
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                  "12423570 1 13452104860135865567",
                  "13024252 1 13840264753961942431",
                  "13380535 76 18050553050316618900",
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                  "16945 1 18408036303724759119",
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                  "20510252 161 18341890754056068440",
                  "20511035 2 17840308049289916623",
                  "21524375 3 17693638343320681884",
                  "220403 375 17759513379069699797",
                  "23402539 116 18272922843521725119",
                  "23552423 10 17400922397824546039",
                  "2748010 2 18123736806359792052",
                  "81228 2 18412266116430175720"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 25379, 10, -2 },
                  { 44, 10, -1 },
                  { 233, 10, -2 },
                  { 89, 10, -2 },
                  { 487, 10, -2 },
                  { 106, 10, -2 },
                  { 6, 10, -2 },
                  { -129, 10, -2 },
                  { 91, 10, -2 },
                  { -12, 10, -1 },
                  { -15, 10, -2 },
                  { -14, 10, -2 },
                  { 14, 10, -2 },
                  { -6, 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 { 538738, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1402, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              4,
              3,
              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 {
          "16",
          "1 -0.33",
          "10 0.58",
          "11 -0.06",
          "12 0.91",
          "13 -0.29",
          "14 0.42",
          "19 0.15",
          "2 -0.57",
          "22 0.4",
          "3 -0.9",
          "4 -0.9",
          "5 -0.68",
          "6 -0.59",
          "7 0.48",
          "8 0.05",
          "9 0.33"
        }
      },
      {
        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 { 26, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "3 3 4 12 anion",
          "7 1 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}