PC-Compounds ::= {
  {
    id {
      id cid 54677747
    },
    atoms {
      aid {
        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,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        17,
        17,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32
      },
      aid2 {
        12,
        13,
        16,
        19,
        18,
        23,
        15,
        43,
        16,
        18,
        24,
        46,
        9,
        10,
        11,
        33,
        12,
        16,
        13,
        17,
        15,
        18,
        14,
        20,
        19,
        25,
        21,
        22,
        34,
        26,
        24,
        35,
        23,
        27,
        24,
        36,
        29,
        28,
        37,
        30,
        38,
        31,
        39,
        30,
        40,
        32,
        41,
        42,
        32,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 11,
        bottom 10,
        below 33,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          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,
          28,
          29,
          30,
          31,
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          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
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              { -48398, 10, -4 },
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            },
            y {
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              { -3507, 10, -4 },
              { 19008, 10, -4 },
              { 24039, 10, -4 },
              { -5788, 10, -3 }
            },
            z {
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              { -7733, 10, -4 },
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              { 566, 10, -3 },
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              { -23226, 10, -4 },
              { 6076, 10, -4 },
              { -11782, 10, -4 },
              { -13283, 10, -4 },
              { -35772, 10, -4 },
              { -17425, 10, -4 },
              { -15055, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "034250F300000001"
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              {
                urn {
                  label "Energy",
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                  source "openeye.com",
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                },
                value fval { 1094957, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 55928, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  software "PubChem",
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                  release "2012.11.26"
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                value slist {
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              },
              {
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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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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1419372, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3135, 10, -1 }
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            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            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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          "11 -0.12",
          "12 0.05",
          "13 0.08",
          "14 0.03",
          "15 0.05",
          "16 0.71",
          "17 -0.15",
          "18 0.71",
          "19 0.08",
          "2 -0.23",
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          "21 0.03",
          "22 -0.15",
          "23 0.08",
          "24 0.08",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.23",
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          "31 -0.15",
          "32 -0.15",
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          "4 -0.53",
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          "41 0.15",
          "42 0.15",
          "43 0.45",
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          "45 0.15",
          "46 0.45",
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        }
      },
      {
        urn {
          label "Count",
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 14, 10, -1 }
      },
      {
        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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          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "6 1 8 9 10 12 13 rings",
          "6 10 13 17 20 22 24 rings",
          "6 14 19 25 26 28 30 rings",
          "6 2 9 12 14 16 19 rings",
          "6 21 23 27 29 31 32 rings",
          "6 3 11 15 18 21 23 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}