PC-Compounds ::= {
  {
    id {
      id cid 54715436
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        18,
        19,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        18,
        18,
        12,
        20,
        13,
        36,
        17,
        38,
        20,
        21,
        11,
        21,
        31,
        22,
        42,
        43,
        11,
        13,
        14,
        24,
        12,
        25,
        18,
        19,
        15,
        26,
        17,
        20,
        16,
        27,
        28,
        17,
        29,
        30,
        32,
        33,
        34,
        35,
        22,
        23,
        37,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 13,
        bottom 14,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 10,
        bottom 12,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 3,
        top 11,
        bottom 18,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 4,
        top 10,
        bottom 15,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 9,
        top 21,
        bottom 23,
        below 37,
        parity any,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
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              { -2321, 10, -4 },
              { 29403, 10, -4 },
              { 28727, 10, -4 },
              { -31256, 10, -4 },
              { -12987, 10, -4 },
              { -44841, 10, -4 },
              { 804, 10, -3 },
              { -3266, 10, -4 },
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              { -8291, 10, -4 },
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              { -26307, 10, -4 },
              { -34274, 10, -4 },
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              { 1448, 10, -3 },
              { -8585, 10, -4 },
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              { 21891, 10, -4 },
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              { 29037, 10, -4 },
              { -9814, 10, -4 },
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              { -4463, 10, -4 },
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              { -558, 10, -3 },
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              { 30241, 10, -4 },
              { -32433, 10, -4 },
              { -46206, 10, -4 },
              { -46807, 10, -4 },
              { -40684, 10, -4 },
              { -50377, 10, -4 }
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            y {
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              { -15064, 10, -4 },
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              { -3997, 10, -4 },
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              { 77, 10, -3 },
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              { 333, 10, -3 },
              { -8302, 10, -4 },
              { 24606, 10, -4 },
              { 21632, 10, -4 }
            },
            z {
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              { 11997, 10, -4 },
              { -28114, 10, -4 },
              { 17251, 10, -4 },
              { 20952, 10, -4 },
              { -1047, 10, -3 },
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              { 5188, 10, -4 },
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              { 242, 10, -4 },
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              { 20623, 10, -4 },
              { -16082, 10, -4 },
              { -14474, 10, -4 },
              { -9349, 10, -4 },
              { -21549, 10, -4 },
              { -2293, 10, -3 },
              { 2282, 10, -4 },
              { -417, 10, -3 },
              { 12863, 10, -4 },
              { -1309, 10, -3 },
              { 11096, 10, -4 },
              { -1161, 10, -4 },
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              { -32064, 10, -4 },
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              { 22949, 10, -4 },
              { 25363, 10, -4 },
              { 28573, 10, -4 },
              { 15174, 10, -4 },
              { -315, 10, -4 },
              { 12448, 10, -4 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
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              {
                urn {
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                  source "openeye.com",
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              {
                urn {
                  label "Feature",
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 50767, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
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                  software "PubChem",
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                  "81228 2 17190956363060278215"
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { -23, 10, -2 },
                  { -1, 10, -2 }
                }
              },
              {
                urn {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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              {
                urn {
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                value fval { 2527, 10, -1 }
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            }
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        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 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"
        },
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          "11 0.3",
          "12 0.28",
          "13 0.28",
          "14 -0.12",
          "16 0.14",
          "17 -0.06",
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          "21 0.57",
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          "8 -0.73",
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      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 52, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "6 10 13 14 15 16 17 rings",
          "6 3 10 11 12 14 20 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}