PC-Compounds ::= {
  {
    id {
      id cid 446155
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
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        9,
        10,
        11,
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        26,
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      element {
        f,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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 {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28
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      aid2 {
        29,
        18,
        54,
        21,
        55,
        30,
        56,
        30,
        7,
        8,
        9,
        13,
        14,
        31,
        10,
        12,
        11,
        16,
        11,
        15,
        17,
        20,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        24,
        25,
        22,
        39,
        23,
        40,
        19,
        20,
        41,
        21,
        42,
        43,
        44,
        26,
        45,
        23,
        46,
        47,
        27,
        48,
        28,
        49,
        30,
        50,
        51,
        29,
        52,
        29,
        53
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
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        single,
        single,
        single,
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        single,
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        single,
        single,
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        single,
        single,
        single,
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        double,
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        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 2,
        top 19,
        bottom 20,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 3,
        top 26,
        bottom 19,
        below 45,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 12,
        ltop 8,
        lbottom 32,
        right 20,
        rtop 44,
        rbottom 18,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
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            z {
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            data {
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                },
                value fval { 6105, 10, -2 }
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              {
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              {
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              {
                urn {
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                  release "2012.11.26"
                },
                value fval { 1247897, 10, -3 }
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              {
                urn {
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                value fval { 3247, 10, -1 }
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        data {
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            value fval { 1, 10, 0 }
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          {
            urn {
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    },
    props {
      {
        urn {
          label "Charge",
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          release "2012.11.26"
        },
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      },
      {
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      {
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          "3 4 5 30 anion",
          "3 7 13 14 hydrophobe",
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        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
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      bond-chiral-undef 0,
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      covalent-unit 1,
      tautomers 1
    }
  }
}