PC-Compounds ::= {
  {
    id {
      id cid 5870
    },
    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,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      element {
        o,
        o,
        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 {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19
      },
      aid2 {
        11,
        20,
        42,
        4,
        5,
        8,
        21,
        7,
        11,
        13,
        6,
        10,
        22,
        9,
        14,
        23,
        9,
        24,
        25,
        12,
        26,
        27,
        28,
        29,
        15,
        30,
        31,
        12,
        32,
        33,
        34,
        35,
        36,
        16,
        17,
        16,
        37,
        38,
        18,
        19,
        39,
        20,
        40,
        20,
        41
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 8,
        bottom 5,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 11,
        bottom 7,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 10,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 14,
        bottom 9,
        below 23,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        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,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
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              { 136, 10, -3 },
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              { 41964, 10, -4 },
              { 45218, 10, -4 },
              { 60971, 10, -4 }
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            y {
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              { 7897, 10, -4 }
            },
            z {
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              { 82, 10, -3 },
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              { 1175, 10, -3 },
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              { -5836, 10, -4 },
              { 4363, 10, -4 },
              { -2046, 10, -4 },
              { 5371, 10, -4 }
            },
            data {
              {
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                  release "2009.12.11"
                },
                value sval "000016EE00000001"
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              {
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                urn {
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                },
                value fval { 30545, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              {
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              {
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                },
                value fval { 2165, 10, -1 }
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        data {
          {
            urn {
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              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
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          {
            urn {
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              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            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"
        },
        value slist {
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          "12 0.06",
          "14 -0.14",
          "15 0.14",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
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      },
      {
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        },
        value fval { 12, 10, -1 }
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      {
        urn {
          label "Features",
          name "Pharmacophore",
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          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "6 3 4 5 6 7 9 rings",
          "6 5 6 10 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 18
    }
  }
}