PC-Compounds ::= {
  {
    id {
      id cid 57944046
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        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,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        11,
        20,
        28,
        23,
        29,
        24,
        30,
        25,
        11,
        12,
        39,
        8,
        9,
        10,
        31,
        9,
        11,
        32,
        33,
        34,
        35,
        36,
        37,
        13,
        14,
        38,
        15,
        40,
        41,
        16,
        19,
        17,
        42,
        43,
        18,
        22,
        18,
        21,
        20,
        25,
        44,
        23,
        24,
        45,
        26,
        46,
        24,
        27,
        27,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      order {
        double,
        single,
        single,
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 10,
        below 31,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 11,
        below 32,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 6,
        top 13,
        bottom 14,
        below 38,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
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          6,
          7,
          8,
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          10,
          11,
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          18,
          19,
          20,
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          30,
          31,
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          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
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              { -4218, 10, -4 }
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            z {
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              { 11836, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
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                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "037427EE00000001"
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              {
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                },
                value fval { 1288525, 10, -4 }
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                urn {
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                },
                value fval { 45699, 10, -3 }
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              {
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                  label "Fingerprint",
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 84, 10, -2 }
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              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1251192, 10, -3 }
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              {
                urn {
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                  software "OEShape",
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                  release "2012.11.26"
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                value fval { 3189, 10, -1 }
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        data {
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            urn {
              label "Conformer",
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              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
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      }
    },
    props {
      {
        urn {
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "12 0.44",
          "14 -0.14",
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          "3 -0.36",
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          "31 0.1",
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      },
      {
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          label "Count",
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          software "OEChem",
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          release "2012.11.26"
        },
        value fval { 72, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
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          "6 17 18 20 21 23 24 rings",
          "7 12 13 14 15 16 17 18 rings",
          "7 14 16 19 22 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 3,
      atom-chiral-def 1,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}