PC-Compounds ::= {
  {
    id {
      id cid 8742
    },
    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,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11
      },
      aid2 {
        6,
        19,
        7,
        20,
        8,
        21,
        12,
        22,
        12,
        7,
        8,
        13,
        9,
        14,
        11,
        15,
        10,
        16,
        17,
        11,
        12,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 8,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 6,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 6,
        bottom 11,
        below 15,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
            x {
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              { -12857, 10, -4 },
              { -18879, 10, -4 },
              { 2854, 10, -3 },
              { 29857, 10, -4 },
              { -19476, 10, -4 },
              { -11652, 10, -4 },
              { -1335, 10, -3 },
              { 3204, 10, -4 },
              { 8935, 10, -4 },
              { 1623, 10, -4 },
              { 23476, 10, -4 },
              { -29951, 10, -4 },
              { -15848, 10, -4 },
              { -15855, 10, -4 },
              { 4226, 10, -4 },
              { 8948, 10, -4 },
              { 6363, 10, -4 },
              { -24118, 10, -4 },
              { -22322, 10, -4 },
              { -2852, 10, -3 },
              { 38283, 10, -4 }
            },
            y {
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              { 18065, 10, -4 },
              { -22187, 10, -4 },
              { 625, 10, -3 },
              { -9347, 10, -4 },
              { 195, 10, -3 },
              { 14808, 10, -4 },
              { -10038, 10, -4 },
              { 13371, 10, -4 },
              { -73, 10, -4 },
              { -1063, 10, -3 },
              { -1784, 10, -4 },
              { 3077, 10, -4 },
              { 2316, 10, -3 },
              { -9445, 10, -4 },
              { 14861, 10, -4 },
              { 21233, 10, -4 },
              { -2004, 10, -3 },
              { -8753, 10, -4 },
              { 19165, 10, -4 },
              { -21706, 10, -4 },
              { 5399, 10, -4 }
            },
            z {
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              { -14425, 10, -4 },
              { -311, 10, -4 },
              { 992, 10, -3 },
              { -6754, 10, -4 },
              { 2184, 10, -4 },
              { -596, 10, -4 },
              { -5275, 10, -4 },
              { 3173, 10, -4 },
              { -325, 10, -4 },
              { -4198, 10, -4 },
              { 337, 10, -4 },
              { -856, 10, -4 },
              { 5137, 10, -4 },
              { -15936, 10, -4 },
              { 13996, 10, -4 },
              { -1882, 10, -4 },
              { -6875, 10, -4 },
              { 17847, 10, -4 },
              { -16365, 10, -4 },
              { -1499, 10, -4 },
              { 10679, 10, -4 }
            },
            data {
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                  name "ID",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 203146, 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 { 50813, 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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                  "241688 4 18265048214067749955",
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                  "369184 2 17989201525610361104",
                  "5084963 1 18343582949432040106"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 18, 10, -1 },
                  { 105, 10, -2 },
                  { 268, 10, -2 },
                  { 2, 10, -1 },
                  { -9, 10, -2 },
                  { 52, 10, -2 },
                  { -42, 10, -2 },
                  { -91, 10, -2 },
                  { 34, 10, -2 },
                  { -33, 10, -2 },
                  { -26, 10, -2 },
                  { 47, 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 { 44648, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1235, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              6,
              2,
              3,
              5
            }
          }
        }
      }
    },
    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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          "10 -0.12",
          "11 -0.29",
          "12 0.71",
          "18 0.15",
          "19 0.4",
          "2 -0.68",
          "20 0.4",
          "21 0.4",
          "22 0.5",
          "3 -0.68",
          "4 -0.65",
          "5 -0.57",
          "6 0.28",
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          "9 0.14"
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      },
      {
        urn {
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          release "2012.11.26"
        },
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      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 12 anion",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}