PC-Compounds ::= {
  {
    id {
      id cid 53383120
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        20,
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        27,
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        47,
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        50,
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        55,
        56,
        57,
        58,
        59
      },
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        o,
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
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        c,
        c,
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        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
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        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        33,
        33,
        34,
        34,
        35
      },
      aid2 {
        10,
        11,
        7,
        8,
        11,
        10,
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        12,
        13,
        24,
        25,
        9,
        10,
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        12,
        14,
        16,
        17,
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        18,
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        22,
        38,
        20,
        21,
        24,
        39,
        25,
        40,
        23,
        41,
        28,
        29,
        26,
        30,
        27,
        31,
        23,
        42,
        43,
        44,
        45,
        32,
        46,
        32,
        47,
        33,
        48,
        34,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        35,
        57,
        35,
        58,
        59
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
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        single,
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        double,
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        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
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        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 9,
        bottom 10,
        below 36,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          8,
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          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
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            y {
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            z {
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            },
            data {
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                  version "2.1",
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                  release "2011.09.13"
                },
                value sval "032E8FD000000002"
              },
              {
                urn {
                  label "Energy",
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                  source "openeye.com",
                  release "2012.11.26"
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                value fval { 1407106, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  "86090 222 18113903796495421315",
                  "9658208 31 17390475564419507437"
                }
              },
              {
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                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 227, 10, -2 },
                  { 275, 10, -2 }
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              {
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                  release "2012.11.26"
                },
                value fval { 1529841, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
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                  release "2012.11.26"
                },
                value fval { 3619, 10, -1 }
              }
            }
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        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
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            },
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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          "17 -0.15",
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          "19 0.09",
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          "23 -0.15",
          "24 0.16",
          "25 0.16",
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      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 6, 10, 0 }
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      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "6 15 20 21 26 27 32 rings",
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          "6 3 5 8 11 12 13 rings",
          "6 6 9 16 17 24 25 rings",
          "6 8 12 14 18 22 23 rings"
        }
      }
    },
    count {
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      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 5
    }
  }
}