PC-Compounds ::= {
  {
    id {
      id cid 169607
    },
    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,
        26,
        27,
        28,
        29,
        30,
        31
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        17,
        17,
        17
      },
      aid2 {
        9,
        13,
        14,
        15,
        17,
        16,
        28,
        15,
        16,
        8,
        10,
        11,
        18,
        9,
        14,
        19,
        12,
        20,
        13,
        15,
        16,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        29,
        30,
        31
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 11,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 14,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 12,
        bottom 8,
        below 20,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31
        },
        conformers {
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              { -26447, 10, -4 },
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              { -6715, 10, -4 },
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              { -40044, 10, -4 },
              { -3132, 10, -4 },
              { 21595, 10, -4 },
              { 16158, 10, -4 },
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              { 2513, 10, -4 },
              { 37918, 10, -4 },
              { 31511, 10, -4 },
              { 30165, 10, -4 },
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              { 7871, 10, -4 },
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            y {
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              { -38543, 10, -4 },
              { -15235, 10, -4 },
              { -12824, 10, -4 },
              { 747, 10, -4 }
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            z {
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              { -1432, 10, -4 },
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              { 11308, 10, -4 },
              { 245, 10, -3 },
              { -17933, 10, -4 },
              { -9212, 10, -4 },
              { -18532, 10, -4 },
              { -6422, 10, -4 },
              { -15589, 10, -4 },
              { 1883, 10, -4 },
              { -9789, 10, -4 },
              { 18833, 10, -4 },
              { -13251, 10, -4 },
              { 19519, 10, -4 },
              { 2445, 10, -4 },
              { 14198, 10, -4 }
            },
            data {
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                },
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              {
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 346927, 10, -4 }
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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 { 35581, 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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                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              },
              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 643902, 10, -3 }
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              {
                urn {
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                  release "2012.11.26"
                },
                value fval { 1791, 10, -1 }
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        data {
          {
            urn {
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              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              3,
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          }
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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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          "14 0.45",
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          "9 0.28"
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      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 58, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 4 6 16 anion",
          "6 1 7 8 9 10 13 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 2
    }
  }
}