PC-Compounds ::= {
  {
    id {
      id cid 274125
    },
    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,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27
      },
      aid2 {
        17,
        40,
        17,
        20,
        21,
        24,
        45,
        25,
        46,
        28,
        47,
        29,
        10,
        11,
        13,
        30,
        10,
        12,
        14,
        31,
        16,
        32,
        12,
        15,
        33,
        17,
        34,
        14,
        35,
        36,
        18,
        19,
        37,
        38,
        39,
        20,
        22,
        21,
        23,
        24,
        25,
        26,
        41,
        27,
        42,
        28,
        29,
        28,
        43,
        29,
        44
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 10,
        top 11,
        bottom 13,
        below 30,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 10,
        top 12,
        bottom 14,
        below 31,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 9,
        bottom 16,
        below 32,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 12,
        bottom 15,
        below 33,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 9,
        top 11,
        bottom 17,
        below 34,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
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              { -81, 10, -3 },
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              { -27433, 10, -4 },
              { 44947, 10, -4 }
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            z {
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              { 668, 10, -4 },
              { 1111, 10, -4 },
              { -507, 10, -4 }
            },
            data {
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              {
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                  label "Energy",
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                urn {
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              {
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                },
                value fvec {
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              {
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                  release "2012.11.26"
                },
                value fval { 1267531, 10, -3 }
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              {
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                  release "2012.11.26"
                },
                value fval { 2885, 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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          "42 0.15",
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          "44 0.15",
          "45 0.45",
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      },
      {
        urn {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 26, 10, -1 }
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      {
        urn {
          label "Features",
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          "1 7 acceptor",
          "3 1 2 17 anion",
          "6 18 20 22 24 26 28 rings",
          "6 19 21 23 25 27 29 rings",
          "6 3 15 18 19 20 21 rings",
          "7 8 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 5,
      atom-chiral-def 0,
      atom-chiral-undef 5,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 38
    }
  }
}