PC-Compounds ::= {
  {
    id {
      id cid 53383146
    },
    atoms {
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
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        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
        c,
        c,
        c,
        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        32
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      aid2 {
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        13,
        28,
        32,
        10,
        12,
        13,
        11,
        17,
        39,
        14,
        15,
        8,
        9,
        10,
        33,
        9,
        34,
        35,
        36,
        37,
        11,
        38,
        14,
        16,
        15,
        18,
        19,
        20,
        40,
        22,
        23,
        21,
        41,
        24,
        25,
        21,
        42,
        43,
        26,
        44,
        27,
        45,
        29,
        46,
        30,
        47,
        28,
        48,
        28,
        49,
        31,
        50,
        31,
        51,
        52,
        53,
        54,
        55
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
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        double,
        single,
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        double,
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        single,
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        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 4,
        top 7,
        bottom 11,
        below 38,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
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            z {
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            data {
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                  label "Conformer",
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                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032E8FEA00000001"
              },
              {
                urn {
                  label "Energy",
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                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  release "2012.11.26"
                },
                value fval { 45702, 10, -3 }
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              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 171, 10, -2 }
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1377468, 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 { 3346, 10, -1 }
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        data {
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            urn {
              label "Conformer",
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              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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          }
        }
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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"
        },
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          "32 0.28",
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          "4 -0.48",
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          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
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        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 76, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
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          "1 6 acceptor",
          "6 12 14 16 18 20 21 rings",
          "6 17 22 23 26 27 28 rings",
          "6 19 24 25 29 30 31 rings",
          "6 4 6 12 13 14 15 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 3
    }
  }
}