PC-Compounds ::= {
  {
    id {
      id cid 44416455
    },
    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,
        47,
        48,
        49,
        50
      },
      element {
        cl,
        f,
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        28,
        10,
        12,
        26,
        12,
        13,
        37,
        15,
        19,
        41,
        17,
        19,
        23,
        26,
        46,
        10,
        11,
        12,
        33,
        11,
        34,
        35,
        36,
        14,
        16,
        15,
        38,
        17,
        18,
        39,
        18,
        40,
        20,
        21,
        22,
        24,
        42,
        25,
        43,
        24,
        25,
        44,
        45,
        27,
        28,
        29,
        30,
        31,
        47,
        32,
        48,
        32,
        49,
        50
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 12,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 9,
        bottom 11,
        below 34,
        parity clockwise,
        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,
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          21,
          22,
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          25,
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          27,
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          30,
          31,
          32,
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          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
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            z {
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              { 13399, 10, -4 },
              { -28149, 10, -4 },
              { -9899, 10, -4 }
            },
            data {
              {
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                },
                value sval "02A5BDC700000001"
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              {
                urn {
                  label "Energy",
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                urn {
                  label "Feature",
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                value fval { 50854, 10, -3 }
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              {
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                  label "Fingerprint",
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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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              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1369364, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.3",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3353, 10, -1 }
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            }
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        data {
          {
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              label "Conformer",
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              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
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            },
            value ivec {
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              14,
              13,
              16,
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              15,
              11,
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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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          "10 0.13",
          "11 -0.2",
          "12 0.63",
          "13 0.12",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
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          "43 0.15",
          "44 0.15",
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          "46 0.37",
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          "48 0.15",
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          "6 0.03",
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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 { 76, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "3 6 7 19 cation",
          "5 6 7 15 17 19 rings",
          "6 13 14 15 16 17 18 rings",
          "6 20 21 22 23 24 25 rings",
          "6 27 28 29 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 14
    }
  }
}