PC-Compounds ::= {
  {
    id {
      id cid 68116665
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        15
      },
      aid2 {
        7,
        10,
        11,
        12,
        27,
        14,
        28,
        14,
        7,
        9,
        11,
        8,
        16,
        11,
        12,
        17,
        10,
        14,
        18,
        13,
        19,
        15,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        double,
        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,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 8,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 11,
        bottom 12,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 10,
        bottom 14,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 9,
        bottom 13,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 3,
        top 8,
        bottom 15,
        below 20,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          4,
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          8,
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          10,
          11,
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          15,
          16,
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          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28
        },
        conformers {
          {
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              { -28709, 10, -4 },
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              { 2642, 10, -3 },
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              { -24823, 10, -4 },
              { 35377, 10, -4 },
              { 9122, 10, -4 },
              { 23129, 10, -4 },
              { -20166, 10, -4 },
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            y {
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              { -14833, 10, -4 },
              { -8157, 10, -4 },
              { -19935, 10, -4 },
              { 7991, 10, -4 },
              { -10652, 10, -4 }
            },
            z {
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              { -14374, 10, -4 },
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              { 3171, 10, -4 },
              { -10676, 10, -4 },
              { -13133, 10, -4 },
              { -1296, 10, -4 },
              { -17562, 10, -4 },
              { -13043, 10, -4 },
              { 6468, 10, -4 },
              { -16628, 10, -4 }
            },
            data {
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              {
                urn {
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                  version "2.1",
                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 44713, 10, -3 }
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              {
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              },
              {
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                  release "2012.11.26"
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                value fvec {
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              {
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              {
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        data {
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            },
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          },
          {
            urn {
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              datatype uintvec,
              release "2012.05.21"
            },
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      },
      {
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          release "2012.11.26"
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      {
        urn {
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          datatype stringlist,
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          source "openeye.com",
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        },
        value slist {
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          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 14 anion",
          "4 6 7 8 11 rings",
          "7 1 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}