PC-Compounds ::= {
  {
    id {
      id cid 193758
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12
      },
      aid2 {
        6,
        22,
        7,
        23,
        9,
        24,
        12,
        25,
        8,
        20,
        21,
        7,
        8,
        13,
        9,
        14,
        11,
        15,
        10,
        16,
        11,
        12,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 8,
        bottom 7,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 9,
        bottom 6,
        below 14,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 11,
        bottom 6,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 3,
        top 7,
        bottom 10,
        below 16,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
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          10,
          11,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25
        },
        conformers {
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              { -31485, 10, -4 },
              { 21911, 10, -4 },
              { 16785, 10, -4 },
              { 715, 10, -3 },
              { 14595, 10, -4 },
              { -7591, 10, -4 },
              { -10014, 10, -4 },
              { 39, 10, -4 },
              { -24356, 10, -4 },
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              { 8607, 10, -4 },
              { 18754, 10, -4 },
              { -13649, 10, -4 },
              { -2287, 10, -4 },
              { -25397, 10, -4 },
              { -29007, 10, -4 },
              { 3167, 10, -3 },
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              { 1692, 10, -3 },
              { 19282, 10, -4 },
              { -11465, 10, -4 },
              { -27476, 10, -4 }
            },
            y {
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              { -12425, 10, -4 },
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              { -7067, 10, -4 },
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              { -16608, 10, -4 },
              { 23177, 10, -4 },
              { 1882, 10, -3 },
              { 233, 10, -3 },
              { 17659, 10, -4 },
              { 28578, 10, -4 },
              { -11002, 10, -4 },
              { -20538, 10, -4 },
              { -21921, 10, -4 },
              { 11611, 10, -4 }
            },
            z {
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              { -12299, 10, -4 },
              { -5668, 10, -4 },
              { -2193, 10, -4 },
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              { -338, 10, -3 },
              { 384, 10, -3 },
              { -21205, 10, -4 },
              { 16228, 10, -4 },
              { -14236, 10, -4 },
              { -12572, 10, -4 }
            },
            data {
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                },
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              {
                urn {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 5584, 10, -2 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "528862 383 18262227837772166483",
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                }
              },
              {
                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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                  { 186, 10, -2 },
                  { 118, 10, -2 },
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                  { 1, 10, -1 },
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                  { 55, 10, -2 },
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                  { -25, 10, -2 },
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                  { -35, 10, -2 }
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 439685, 10, -3 }
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              {
                urn {
                  label "Shape",
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                value fval { 1268, 10, -1 }
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            }
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        },
        data {
          {
            urn {
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              name "RMSD",
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            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              5,
              4,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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          "21 0.36",
          "22 0.4",
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      },
      {
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        },
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      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          "1 3 acceptor",
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          "1 4 acceptor",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
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      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
    }
  }
}