PC-Compounds ::= {
  {
    id {
      id cid 5462507
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        9,
        17,
        15,
        23,
        21,
        42,
        23,
        8,
        13,
        19,
        7,
        9,
        10,
        11,
        8,
        16,
        25,
        12,
        26,
        15,
        27,
        13,
        28,
        29,
        14,
        17,
        14,
        30,
        31,
        32,
        33,
        20,
        18,
        34,
        18,
        35,
        21,
        36,
        37,
        38,
        39,
        22,
        40,
        22,
        41,
        24,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 9,
        bottom 10,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 16,
        bottom 8,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 7,
        bottom 12,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 15,
        bottom 6,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 18,
        bottom 9,
        below 34,
        parity counterclockwise,
        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
        },
        conformers {
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              { 31385, 10, -4 },
              { 1594, 10, -3 },
              { -18423, 10, -4 },
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            y {
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              { 7558, 10, -4 },
              { 705, 10, -4 },
              { -6638, 10, -4 }
            },
            z {
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              { 1191, 10, -3 },
              { -7564, 10, -4 },
              { 8314, 10, -4 },
              { -6806, 10, -4 }
            },
            data {
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                  software "PubChem",
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                  release "2009.12.11"
                },
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              {
                urn {
                  label "Energy",
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                urn {
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                },
                value fval { 47787, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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              {
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                },
                value fvec {
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              {
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                },
                value fval { 1045603, 10, -3 }
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              {
                urn {
                  label "Shape",
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        data {
          {
            urn {
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
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              datatype uintvec,
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            },
            value ivec {
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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 -0.14",
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          "16 -0.29",
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          "24 0.06",
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          "41 0.15",
          "42 0.45",
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      },
      {
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          release "2012.01.18"
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      {
        urn {
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 4 acceptor",
          "1 5 cation",
          "5 1 6 9 11 17 rings",
          "6 11 14 17 20 21 22 rings",
          "6 5 6 7 8 10 13 rings",
          "6 6 7 8 11 12 14 rings",
          "6 6 7 9 15 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}