PC-Compounds ::= {
  {
    id {
      id cid 6604704
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
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      },
      aid2 {
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        22,
        12,
        23,
        11,
        12,
        6,
        20,
        21,
        7,
        9,
        11,
        8,
        13,
        14,
        10,
        12,
        15,
        10,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 7,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 12,
        bottom 10,
        below 15,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          6,
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          8,
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          10,
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          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
            x {
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              { -334, 10, -2 },
              { 1225, 10, -3 },
              { -15948, 10, -4 },
              { 24774, 10, -4 },
              { 12063, 10, -4 },
              { 276, 10, -4 },
              { -12048, 10, -4 },
              { 8207, 10, -4 },
              { -6797, 10, -4 },
              { 13744, 10, -4 },
              { -20314, 10, -4 },
              { -663, 10, -4 },
              { 1499, 10, -4 },
              { -1816, 10, -3 },
              { 9905, 10, -4 },
              { 13669, 10, -4 },
              { -8654, 10, -4 },
              { -11691, 10, -4 },
              { 24609, 10, -4 },
              { 26155, 10, -4 },
              { 18335, 10, -4 },
              { -38987, 10, -4 }
            },
            y {
              { -17552, 10, -4 },
              { -732, 10, -4 },
              { -10706, 10, -4 },
              { -15336, 10, -4 },
              { 8014, 10, -4 },
              { 5237, 10, -4 },
              { 537, 10, -3 },
              { 8419, 10, -4 },
              { 15799, 10, -4 },
              { 1371, 10, -3 },
              { -8299, 10, -4 },
              { -3923, 10, -4 },
              { -3806, 10, -4 },
              { 13604, 10, -4 },
              { 15939, 10, -4 },
              { 25897, 10, -4 },
              { 15032, 10, -4 },
              { 6647, 10, -4 },
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              { 17346, 10, -4 },
              { 1589, 10, -4 },
              { -26458, 10, -4 },
              { -8693, 10, -4 }
            },
            z {
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              { -251, 10, -4 },
              { 15657, 10, -4 },
              { -1574, 10, -4 },
              { -9106, 10, -4 },
              { -2584, 10, -4 },
              { -12346, 10, -4 },
              { -3702, 10, -4 },
              { 7724, 10, -4 },
              { 9687, 10, -4 },
              { 377, 10, -3 },
              { -176, 10, -3 },
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              { 376, 10, -3 },
              { 17186, 10, -4 },
              { 17866, 10, -4 },
              { 12437, 10, -4 },
              { -13208, 10, -4 },
              { -16906, 10, -4 },
              { -1565, 10, -4 },
              { 1027, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
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                },
                value sval "0064C7A000000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 200112, 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 { 45783, 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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                  "5084963 1 18114461257838755204",
                  "68250623 7 17985292706255683724"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 167, 10, -2 },
                  { 114, 10, -2 },
                  { 174, 10, -2 },
                  { 2, 10, -1 },
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                  { 63, 10, -2 },
                  { -33, 10, -2 },
                  { -37, 10, -2 },
                  { 26, 10, -2 },
                  { -41, 10, -2 },
                  { -8, 10, -2 },
                  { -2, 10, -1 }
                }
              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 451975, 10, -3 }
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 126, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
              release "2010.05.05"
            },
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            }
          }
        }
      }
    },
    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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          "12 0.66",
          "2 -0.65",
          "20 0.36",
          "21 0.36",
          "22 0.5",
          "23 0.5",
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          "4 -0.57",
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      },
      {
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        },
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      {
        urn {
          label "Features",
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          datatype stringlist,
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        },
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          "1 3 acceptor",
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          "1 5 cation",
          "1 5 donor",
          "3 1 3 11 anion",
          "3 2 4 12 anion",
          "5 6 7 8 9 10 rings"
        }
      }
    },
    count {
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      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
    }
  }
}