PC-Compounds ::= {
  {
    id {
      id cid 25273188
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10
      },
      aid2 {
        5,
        7,
        9,
        9,
        5,
        6,
        12,
        13,
        8,
        11,
        7,
        9,
        14,
        15,
        16,
        10,
        17,
        18,
        19,
        20,
        21
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 8,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
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              { 30685, 10, -4 },
              { -402, 10, -3 },
              { -15659, 10, -4 },
              { 8701, 10, -4 },
              { 7523, 10, -4 },
              { -27417, 10, -4 },
              { 21114, 10, -4 },
              { -31511, 10, -4 },
              { -17877, 10, -4 },
              { -4755, 10, -4 },
              { -3849, 10, -4 },
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              { 9594, 10, -4 },
              { 14122, 10, -4 },
              { -2512, 10, -3 },
              { -35998, 10, -4 },
              { -33539, 10, -4 },
              { -40648, 10, -4 },
              { -23826, 10, -4 }
            },
            y {
              { -20292, 10, -4 },
              { 17688, 10, -4 },
              { -2552, 10, -4 },
              { 5327, 10, -4 },
              { -3733, 10, -4 },
              { -1957, 10, -4 },
              { -1529, 10, -3 },
              { 697, 10, -4 },
              { 5097, 10, -4 },
              { 15016, 10, -4 },
              { -3316, 10, -4 },
              { 13901, 10, -4 },
              { 8315, 10, -4 },
              { -3113, 10, -4 },
              { -14565, 10, -4 },
              { -22887, 10, -4 },
              { -64, 10, -4 },
              { -5871, 10, -4 },
              { 16345, 10, -4 },
              { 17534, 10, -4 },
              { 22205, 10, -4 }
            },
            z {
              { -95, 10, -4 },
              { -438, 10, -4 },
              { -3068, 10, -4 },
              { 1865, 10, -4 },
              { 4291, 10, -4 },
              { 4952, 10, -4 },
              { -2193, 10, -4 },
              { -419, 10, -3 },
              { 0, 10, 0 },
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              { 15008, 10, -4 },
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              { -7988, 10, -4 },
              { 15849, 10, -4 },
              { -12929, 10, -4 },
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              { -14896, 10, -4 },
              { -2297, 10, -4 },
              { 9554, 10, -4 },
              { -6608, 10, -4 },
              { -412, 10, -3 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0181A36400000001"
              },
              {
                urn {
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                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 145657, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35574, 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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                  "2748010 2 18197221553653221898",
                  "5084963 1 18131070467170397443"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 68, 10, -2 },
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              },
              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 364992, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
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            }
          }
        },
        data {
          {
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              datatype double,
              release "2009.12.11"
            },
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          },
          {
            urn {
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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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          "13 0.45",
          "2 -0.9",
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        }
      },
      {
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      {
        urn {
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          datatype stringlist,
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          source "openeye.com",
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        },
        value slist {
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          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 9 anion",
          "5 1 4 5 6 7 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
    }
  }
}