PC-Compounds ::= {
  {
    id {
      id cid 441071
    },
    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,
        43,
        44,
        45,
        46,
        47
      },
      element {
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        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,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        14,
        22,
        19,
        7,
        13,
        16,
        6,
        17,
        19,
        6,
        7,
        11,
        12,
        8,
        26,
        10,
        27,
        9,
        14,
        28,
        10,
        15,
        29,
        30,
        31,
        13,
        32,
        33,
        17,
        21,
        34,
        35,
        18,
        36,
        16,
        20,
        37,
        38,
        23,
        19,
        39,
        40,
        22,
        41,
        24,
        42,
        43,
        44,
        25,
        45,
        25,
        46,
        47
      },
      order {
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 11,
        bottom 7,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 8,
        bottom 5,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 10,
        bottom 5,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 9,
        bottom 14,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 10,
        bottom 15,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 18,
        bottom 8,
        below 36,
        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,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
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              { 22671, 10, -4 },
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              { -37639, 10, -4 },
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              { -38933, 10, -4 },
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              { 38553, 10, -4 },
              { 49633, 10, -4 },
              { 55624, 10, -4 }
            },
            y {
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              { 40719, 10, -4 },
              { -2923, 10, -4 },
              { -29066, 10, -4 },
              { 17884, 10, -4 },
              { 1998, 10, -3 },
              { 19213, 10, -4 },
              { -2158, 10, -3 },
              { 2365, 10, -4 }
            },
            z {
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              { 38, 10, -2 },
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              { -5239, 10, -4 },
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              { -17837, 10, -4 },
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              { 127, 10, -4 },
              { 17617, 10, -4 },
              { -4406, 10, -4 },
              { -38, 10, -2 },
              { 14, 10, -4 },
              { 1206, 10, -4 },
              { 279, 10, -3 },
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              { 1734, 10, -4 },
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              { -13526, 10, -4 },
              { 808, 10, -3 },
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              { 4233, 10, -4 },
              { -261, 10, -4 },
              { -7778, 10, -4 },
              { -5885, 10, -4 }
            },
            data {
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                },
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              {
                urn {
                  label "Energy",
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                },
                value fval { 52967, 10, -3 }
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              {
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                  label "Fingerprint",
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                  release "2012.11.26"
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              {
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                  label "Shape",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
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                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1134734, 10, -3 }
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              {
                urn {
                  label "Shape",
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        data {
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            urn {
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
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              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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          "13 0.27",
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          "15 -0.28",
          "16 0.41",
          "17 0.12",
          "18 0.06",
          "19 0.57",
          "2 -0.57",
          "20 -0.29",
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          "22 0.42",
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          "41 0.15",
          "42 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 0.14",
          "6 0.3",
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        }
      },
      {
        urn {
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          release "2012.11.26"
        },
        value fval { 14, 10, -1 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 cation",
          "5 3 5 7 11 13 rings",
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          "6 12 17 21 23 24 25 rings",
          "6 3 7 9 10 15 16 rings",
          "6 4 6 8 14 18 19 rings",
          "6 5 6 7 8 9 10 rings",
          "7 1 8 9 14 15 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}