PC-Compounds ::= {
  {
    id {
      id cid 54119749
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 16,
          value 13
        }
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16
      },
      aid2 {
        12,
        13,
        10,
        24,
        11,
        25,
        14,
        27,
        15,
        13,
        15,
        16,
        15,
        17,
        16,
        17,
        17,
        28,
        29,
        11,
        13,
        18,
        12,
        19,
        14,
        21,
        20,
        22,
        23,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 13,
        bottom 11,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 12,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 11,
        bottom 14,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 6,
        bottom 10,
        below 20,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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        },
        aid {
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          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29
        },
        conformers {
          {
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            y {
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              { -3535, 10, -4 }
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            z {
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              { -11342, 10, -4 },
              { -1188, 10, -3 },
              { 5584, 10, -4 },
              { -1985, 10, -4 },
              { -2997, 10, -4 },
              { -6702, 10, -4 },
              { -3238, 10, -4 }
            },
            data {
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              {
                urn {
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                value fval { 60962, 10, -3 }
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              {
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                value fvec {
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              {
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        data {
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            value fval { 6, 10, -1 }
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          {
            urn {
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              datatype uintvec,
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            value ivec {
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    },
    props {
      {
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          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
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      },
      {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 10, 0 }
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      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          release "2012.11.26"
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          "1 7 donor",
          "1 9 donor",
          "5 1 10 11 12 13 rings",
          "6 6 7 8 15 16 17 rings"
        }
      }
    },
    count {
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      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 1,
      covalent-unit 1,
      tautomers 3
    }
  }
}