PC-Compounds ::= {
  {
    id {
      id cid 25102637
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
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        16,
        17,
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        20,
        21,
        22,
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        25,
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        28,
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        31,
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        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,
        61,
        62,
        63
      },
      element {
        cl,
        s,
        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,
        c,
        c,
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        c,
        c,
        c,
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        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,
        2,
        2,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        29,
        3,
        4,
        7,
        15,
        18,
        60,
        18,
        8,
        9,
        10,
        12,
        36,
        11,
        14,
        37,
        13,
        38,
        39,
        13,
        18,
        16,
        17,
        40,
        19,
        20,
        25,
        26,
        22,
        41,
        23,
        42,
        27,
        43,
        28,
        44,
        22,
        23,
        24,
        45,
        46,
        32,
        33,
        47,
        30,
        48,
        31,
        49,
        29,
        50,
        29,
        51,
        34,
        52,
        34,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        35,
        61,
        62,
        63
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
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        single,
        single,
        single,
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        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 10,
        bottom 12,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 14,
        bottom 11,
        below 37,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
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          3,
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          6,
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          11,
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          19,
          20,
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          22,
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          25,
          26,
          27,
          28,
          29,
          30,
          31,
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          33,
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          41,
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          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
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            y {
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            z {
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            },
            data {
              {
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                  release "2009.12.11"
                },
                value sval "017F092D00000001"
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              {
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                  label "Energy",
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                },
                value fval { 50819, 10, -3 }
              },
              {
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                  label "Fingerprint",
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                  "23419403 2 17474949822567375359",
                  "25222932 49 16197861738006620237",
                  "3493558 16 16979836433803012937",
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                  "392239 28 17313092073827700216",
                  "513532 50 17978804402493896461",
                  "56638632 10 18334566958290574316"
                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              },
              {
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                  datatype double,
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                  release "2012.11.26"
                },
                value fval { 1486156, 10, -3 }
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              {
                urn {
                  label "Shape",
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                },
                value fval { 3891, 10, -1 }
              }
            }
          }
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        data {
          {
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            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
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            },
            value ivec {
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        }
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    },
    props {
      {
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          software "OEChem",
          source "openeye.com",
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        },
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      },
      {
        urn {
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        },
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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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          "3 5 6 18 anion",
          "6 12 16 17 21 22 23 rings",
          "6 14 19 20 27 28 29 rings",
          "6 15 25 26 30 31 34 rings",
          "6 7 8 9 10 11 13 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 2,
      atom-chiral-def 2,
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      bond-chiral 0,
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      bond-chiral-undef 0,
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    }
  }
}