PC-Compounds ::= {
  {
    id {
      id cid 44301701
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
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        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,
        58,
        59,
        60
      },
      element {
        o,
        o,
        o,
        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,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        16,
        22,
        28,
        24,
        29,
        25,
        30,
        24,
        8,
        14,
        15,
        9,
        19,
        42,
        9,
        10,
        31,
        11,
        16,
        12,
        32,
        33,
        14,
        34,
        35,
        13,
        20,
        36,
        15,
        17,
        37,
        38,
        39,
        40,
        41,
        18,
        21,
        43,
        44,
        19,
        22,
        23,
        24,
        25,
        45,
        46,
        47,
        26,
        27,
        48,
        49,
        27,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 6,
        top 10,
        bottom 9,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 11,
        bottom 8,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 10,
        top 13,
        bottom 20,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 12,
        top 15,
        bottom 17,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 20,
        ltop 12,
        lbottom 24,
        right 25,
        rtop 4,
        rbottom 49,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
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          25,
          26,
          27,
          28,
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          30,
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          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
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            y {
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              { -11792, 10, -4 }
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            z {
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              { 1719, 10, -3 }
            },
            data {
              {
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                  release "2009.12.11"
                },
                value sval "02A3FD8500000001"
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              {
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                  source "openeye.com",
                  release "2012.11.26"
                },
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                },
                value fval { 61079, 10, -3 }
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              {
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                  release "2012.11.26"
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                  "3052486 1 18335985286020499534",
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                  "7970288 3 18186804720188902202",
                  "9709674 26 18059566950058296044"
                }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
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                  version "2.1",
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                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1242906, 10, -3 }
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              {
                urn {
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                },
                value fval { 3208, 10, -1 }
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        data {
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              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "15 0.27",
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          "18 0.09",
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          "22 0.08",
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        }
      },
      {
        urn {
          label "Count",
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          datatype double,
          version "1.9.0",
          software "OEChem",
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          release "2012.11.26"
        },
        value fval { 74, 10, -1 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          source "openeye.com",
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        value slist {
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          "1 21 hydrophobe",
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          "1 5 acceptor",
          "1 6 cation",
          "1 7 cation",
          "1 7 donor",
          "5 6 8 9 11 14 rings",
          "5 7 9 16 18 19 rings",
          "6 18 19 22 23 26 27 rings",
          "6 6 8 10 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}