PC-Compounds ::= {
  {
    id {
      id cid 93040
    },
    atoms {
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        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
      },
      element {
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        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        13,
        14,
        15,
        15,
        15
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      aid2 {
        6,
        11,
        13,
        15,
        12,
        24,
        11,
        6,
        7,
        16,
        17,
        9,
        18,
        8,
        10,
        11,
        12,
        19,
        20,
        21,
        13,
        22,
        14,
        14,
        23,
        25,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 5,
        bottom 9,
        below 18,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
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        },
        conformers {
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            },
            y {
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              { -2806, 10, -4 }
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            z {
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              { -2138, 10, -4 },
              { -3183, 10, -4 },
              { -10974, 10, -4 },
              { -1203, 10, -4 },
              { 7106, 10, -4 }
            },
            data {
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                  software "PubChem",
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                  release "2009.12.11"
                },
                value sval "00016B7000000001"
              },
              {
                urn {
                  label "Energy",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
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              {
                urn {
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                },
                value fval { 25398, 10, -3 }
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              {
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              },
              {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              {
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        },
        data {
          {
            urn {
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              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
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          {
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              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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      },
      {
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          release "2012.01.18"
        },
        value fval { 16, 10, -1 }
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      {
        urn {
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        },
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          "1 4 acceptor",
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          "6 7 8 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 13
    }
  }
}