PC-Compounds ::= {
  {
    id {
      id cid 5310984
    },
    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,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10
      },
      aid2 {
        11,
        21,
        11,
        12,
        22,
        12,
        9,
        10,
        18,
        7,
        19,
        20,
        8,
        10,
        11,
        9,
        13,
        14,
        12,
        15,
        16,
        17
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 10,
        bottom 8,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 12,
        bottom 8,
        below 15,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
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              { -17386, 10, -4 },
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              { 32762, 10, -4 },
              { 735, 10, -3 },
              { -19005, 10, -4 },
              { -11198, 10, -4 },
              { 176, 10, -3 },
              { 10462, 10, -4 },
              { -6668, 10, -4 },
              { -20108, 10, -4 },
              { 25035, 10, -4 },
              { 625, 10, -4 },
              { 6242, 10, -4 },
              { 8125, 10, -4 },
              { -12685, 10, -4 },
              { -7002, 10, -4 },
              { 8928, 10, -4 },
              { -21774, 10, -4 },
              { -27562, 10, -4 },
              { -37563, 10, -4 },
              { 382, 10, -2 }
            },
            y {
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              { -17899, 10, -4 },
              { -14315, 10, -4 },
              { 7383, 10, -4 },
              { 11997, 10, -4 },
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              { 3395, 10, -4 },
              { -3424, 10, -4 },
              { -1559, 10, -4 },
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              { -6227, 10, -4 },
              { -2003, 10, -4 },
              { -13985, 10, -4 },
              { 1623, 10, -4 },
              { -8765, 10, -4 },
              { 15618, 10, -4 },
              { 24505, 10, -4 },
              { 12993, 10, -4 },
              { 166, 10, -4 },
              { 12568, 10, -4 },
              { -6254, 10, -4 },
              { -14815, 10, -4 }
            },
            z {
              { -6639, 10, -4 },
              { -5274, 10, -4 },
              { 392, 10, -3 },
              { -1712, 10, -4 },
              { -8041, 10, -4 },
              { 15933, 10, -4 },
              { 4565, 10, -4 },
              { 8754, 10, -4 },
              { -3552, 10, -4 },
              { -4601, 10, -4 },
              { -2885, 10, -4 },
              { -467, 10, -4 },
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              { 17432, 10, -4 },
              { -11471, 10, -4 },
              { -1372, 10, -3 },
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              { -18054, 10, -4 },
              { 21801, 10, -4 },
              { 12778, 10, -4 },
              { -11521, 10, -4 },
              { 6003, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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              {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 202584, 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 { 55932, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "8030462 33 17676494887148641326"
                }
              },
              {
                urn {
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                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 14, 10, -1 },
                  { 1, 10, 0 },
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                  { -48, 10, -2 }
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 440686, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
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              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
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              8,
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              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 {
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          "11 0.66",
          "12 0.66",
          "18 0.36",
          "19 0.36",
          "2 -0.57",
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          "21 0.5",
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      },
      {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "3 1 2 11 anion",
          "3 3 4 12 anion",
          "5 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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
    }
  }
}