PC-Compounds ::= {
  {
    id {
      id cid 4691858
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        40,
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        42,
        43,
        44,
        45,
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        47,
        48,
        49,
        50
      },
      element {
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        o,
        n,
        n,
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        c,
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        c,
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        c,
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        c,
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        c,
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        c,
        c,
        c,
        c,
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        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,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
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        12,
        27,
        31,
        13,
        20,
        21,
        12,
        21,
        13,
        46,
        7,
        8,
        9,
        32,
        10,
        11,
        12,
        13,
        18,
        19,
        14,
        17,
        15,
        16,
        22,
        16,
        33,
        34,
        23,
        35,
        24,
        36,
        25,
        37,
        27,
        38,
        39,
        40,
        26,
        41,
        26,
        42,
        28,
        43,
        28,
        44,
        45,
        29,
        47,
        30,
        48,
        31,
        49,
        50
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
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        double,
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        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 9,
        below 32,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
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          6,
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          8,
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          38,
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          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
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            z {
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              { 851, 10, -3 }
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            data {
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                value fval { 56011, 10, -3 }
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              {
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              {
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                  source "openeye.com",
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                value fvec {
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              {
                urn {
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                  release "2012.11.26"
                },
                value fval { 1390292, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
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        data {
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            urn {
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            },
            value fval { 8, 10, -1 }
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          {
            urn {
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              datatype uintvec,
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            },
            value ivec {
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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"
        },
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          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
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      },
      {
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          label "Count",
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        },
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "6 3 4 8 12 13 21 rings",
          "6 7 10 11 14 15 16 rings",
          "6 9 18 19 24 25 28 rings"
        }
      }
    },
    count {
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      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}