PC-Compounds ::= {
  {
    id {
      id cid 6454
    },
    atoms {
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        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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
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        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        14,
        15,
        15,
        17,
        17
      },
      aid2 {
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        13,
        16,
        12,
        16,
        27,
        13,
        16,
        28,
        7,
        9,
        12,
        13,
        8,
        11,
        18,
        10,
        19,
        20,
        15,
        21,
        22,
        14,
        23,
        24,
        14,
        25,
        26,
        17,
        29,
        30,
        31
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 8,
        bottom 11,
        below 18,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
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          4,
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          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31
        },
        conformers {
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              { -3188, 10, -4 },
              { -35147, 10, -4 },
              { -39618, 10, -4 },
              { -24145, 10, -4 },
              { -43391, 10, -4 },
              { 1636, 10, -3 },
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              { -908, 10, -3 },
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            y {
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              { 33962, 10, -4 }
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            z {
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              { 20834, 10, -4 },
              { -10162, 10, -4 },
              { -17075, 10, -4 },
              { 16354, 10, -4 },
              { 9851, 10, -4 },
              { 1339, 10, -3 },
              { -15761, 10, -4 },
              { 3005, 10, -4 },
              { 1986, 10, -4 },
              { 9221, 10, -4 }
            },
            data {
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                  release "2012.01.18"
                },
                value fval { 502948, 10, -4 }
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              {
                urn {
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                  release "2012.01.18"
                },
                value fval { 40636, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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              },
              {
                urn {
                  label "Shape",
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                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              },
              {
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                  release "2012.01.18"
                },
                value fval { 689204, 10, -3 }
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              {
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                value fval { 1763, 10, -1 }
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        data {
          {
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          {
            urn {
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              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
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        }
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          source "openeye.com",
          release "2012.11.26"
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      },
      {
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          release "2012.01.18"
        },
        value fval { 42, 10, -1 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
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          "1 4 donor",
          "1 5 donor",
          "5 7 8 10 11 14 rings",
          "6 4 5 6 12 13 16 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 5
    }
  }
}