PC-Compounds ::= {
  {
    id {
      id cid 11048432
    },
    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,
        32,
        33,
        34,
        35,
        36
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        },
        {
          aid 19,
          value 1
        },
        {
          aid 20,
          value 1
        },
        {
          aid 21,
          value 1
        },
        {
          aid 22,
          value 1
        },
        {
          aid 23,
          value 1
        },
        {
          aid 24,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30
      },
      aid2 {
        19,
        20,
        19,
        20,
        21,
        22,
        23,
        24,
        21,
        22,
        23,
        24,
        19,
        25,
        26,
        20,
        27,
        28,
        21,
        25,
        29,
        22,
        26,
        30,
        23,
        27,
        29,
        24,
        28,
        30,
        27,
        31,
        28,
        32,
        33,
        34,
        30,
        35,
        36
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 25,
        above 13,
        top 15,
        bottom 27,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 13,
        top 16,
        bottom 28,
        below 32,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 14,
        top 17,
        bottom 25,
        below 33,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 14,
        top 18,
        bottom 26,
        below 34,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          10,
          11,
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          14,
          15,
          16,
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          18,
          19,
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          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36
        },
        conformers {
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              { -101, 10, -2 },
              { -11373, 10, -4 },
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              { -29559, 10, -4 },
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            y {
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              { 10405, 10, -4 },
              { 12087, 10, -4 },
              { -24634, 10, -4 },
              { -23715, 10, -4 }
            },
            data {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00A895F000000001"
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              {
                urn {
                  label "Energy",
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1630954, 10, -4 }
              },
              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 9773, 10, -2 }
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              {
                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 {
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                  software "OEShape",
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                value fvec {
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              },
              {
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                  software "PubChem",
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                },
                value fval { 1083026, 10, -3 }
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              {
                urn {
                  label "Shape",
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                value fval { 2526, 10, -1 }
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        },
        data {
          {
            urn {
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            value fval { 8, 10, -1 }
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          {
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        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      },
      {
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        },
        value fval { 72, 10, -1 }
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      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
        },
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          "1 4 acceptor",
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          "1 6 acceptor",
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          "1 9 acceptor",
          "5 15 17 25 27 29 rings",
          "5 16 18 26 28 30 rings",
          "6 13 14 25 26 27 28 rings",
          "7 13 15 16 25 26 29 30 rings",
          "7 14 17 18 27 28 29 30 rings"
        }
      }
    },
    count {
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      atom-chiral 4,
      atom-chiral-def 2,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}