PC-Compounds ::= {
  {
    id {
      id cid 52660072
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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        20,
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        24,
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        27,
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        36,
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        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      element {
        o,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
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      aid2 {
        13,
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        13,
        34,
        9,
        12,
        35,
        9,
        14,
        15,
        18,
        39,
        7,
        8,
        10,
        27,
        9,
        28,
        11,
        29,
        30,
        31,
        32,
        33,
        36,
        37,
        38,
        14,
        17,
        15,
        20,
        16,
        19,
        40,
        21,
        41,
        19,
        23,
        24,
        22,
        42,
        22,
        43,
        44,
        25,
        45,
        26,
        46,
        26,
        47,
        48
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 10,
        bottom 8,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 6,
        bottom 9,
        below 28,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          18,
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          22,
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          30,
          31,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
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              { -9838, 10, -4 }
            },
            data {
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                },
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              {
                urn {
                  label "Energy",
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                },
                value fval { 61094, 10, -3 }
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              {
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                  release "2012.11.26"
                },
                value fvec {
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              {
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                  release "2012.11.26"
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        data {
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            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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    props {
      {
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          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 0.03",
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        }
      },
      {
        urn {
          label "Count",
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          version "1.9.0",
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
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      {
        urn {
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 5 cation",
          "1 5 donor",
          "3 3 4 9 cation",
          "5 3 4 9 12 14 rings",
          "5 5 15 16 18 19 rings",
          "6 12 14 17 20 21 22 rings",
          "6 18 19 23 24 25 26 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 11
    }
  }
}