PC-Compounds ::= {
  {
    id {
      id cid 2802444
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
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        20,
        21,
        22,
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        33,
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        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      element {
        cl,
        o,
        n,
        n,
        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,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        26,
        26,
        26
      },
      aid2 {
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        24,
        26,
        4,
        5,
        9,
        7,
        6,
        8,
        27,
        7,
        28,
        29,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        30,
        18,
        31,
        22,
        32,
        23,
        33,
        20,
        34,
        21,
        35,
        19,
        36,
        19,
        37,
        24,
        38,
        24,
        39,
        25,
        40,
        25,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 8,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          3,
          4,
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          6,
          7,
          8,
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          11,
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          16,
          17,
          18,
          19,
          20,
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          22,
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          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
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            y {
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            z {
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              { 318, 10, -3 },
              { -1018, 10, -3 },
              { 4298, 10, -4 }
            },
            data {
              {
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              {
                urn {
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                urn {
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                  release "2012.11.26"
                },
                value fval { 30449, 10, -3 }
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              {
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              {
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                  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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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1138646, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
                },
                value fval { 2854, 10, -1 }
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        data {
          {
            urn {
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            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
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            },
            value ivec {
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            }
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    },
    props {
      {
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          source "openeye.com",
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      },
      {
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        },
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      },
      {
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          release "2012.11.26"
        },
        value slist {
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          "5 3 4 5 6 7 rings",
          "6 10 15 16 20 21 24 rings",
          "6 8 11 12 17 18 19 rings",
          "6 9 13 14 22 23 25 rings"
        }
      }
    },
    count {
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      atom-chiral 1,
      atom-chiral-def 0,
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      covalent-unit 1,
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    }
  }
}