PC-Compounds ::= {
  {
    id {
      id cid 69927102
    },
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        2,
        3,
        4,
        5,
        6,
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        49,
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        51,
        52,
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        54,
        55,
        56,
        57,
        58
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      element {
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        o,
        o,
        o,
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        o,
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        c,
        c,
        c,
        c,
        c,
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        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
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        12,
        13,
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        14,
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        15,
        15,
        16,
        16,
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        18,
        19,
        20,
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        21,
        22,
        23,
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        24,
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        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        31,
        31,
        32
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        13,
        42,
        17,
        19,
        22,
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        30,
        14,
        26,
        27,
        30,
        56,
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        11,
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        12,
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        15,
        16,
        35,
        17,
        19,
        18,
        36,
        20,
        24,
        37,
        17,
        22,
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        25,
        21,
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        28,
        30,
        23,
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        38,
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        40,
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        45,
        46,
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        48,
        49,
        50,
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        31,
        52,
        32,
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        54,
        55
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      order {
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        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
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        single,
        single,
        single,
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        single,
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        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 14,
        bottom 13,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 12,
        bottom 10,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 16,
        bottom 15,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 10,
        bottom 17,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 8,
        top 10,
        bottom 18,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 12,
        top 24,
        bottom 20,
        below 37,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
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          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
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            z {
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            },
            data {
              {
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              {
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              },
              {
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                  label "Shape",
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                  release "2019.06.18"
                },
                value fvec {
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              {
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                },
                value fval { 1338908, 10, -3 }
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              {
                urn {
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        data {
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            urn {
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              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
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            },
            value ivec {
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          }
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    },
    props {
      {
        urn {
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          name "MMFF94 Partial",
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          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
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      },
      {
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          "1 7 acceptor",
          "1 8 cation",
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          "6 10 11 12 13 16 17 rings",
          "6 10 13 14 18 19 21 rings",
          "6 12 15 16 20 22 23 rings",
          "6 20 23 28 29 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
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      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
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    }
  }
}