PC-Compounds ::= {
  {
    id {
      id cid 71652
    },
    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,
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        23,
        4,
        5,
        8,
        18,
        6,
        7,
        10,
        22,
        12,
        27,
        12,
        16,
        28,
        42,
        43,
        12,
        13,
        15,
        24,
        25,
        14,
        17,
        26,
        19,
        29,
        30,
        31,
        32,
        33,
        18,
        21,
        34,
        35,
        36,
        20,
        37,
        38,
        39,
        22,
        40,
        23,
        41,
        23
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 13,
        bottom 15,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 8,
        top 9,
        bottom 11,
        below 25,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 11,
        top 14,
        bottom 17,
        below 26,
        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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              { 5584, 10, -3 }
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            y {
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              { -27966, 10, -4 },
              { 9942, 10, -4 },
              { -674, 10, -3 }
            },
            z {
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              { 13623, 10, -4 },
              { -5445, 10, -4 },
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              { 489, 10, -3 },
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              { -1133, 10, -4 },
              { 393, 10, -3 },
              { -22002, 10, -4 },
              { -20454, 10, -4 }
            },
            data {
              {
                urn {
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                  name "ID",
                  datatype uint64,
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000117E400000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 66051, 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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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 890018, 10, -3 }
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              {
                urn {
                  label "Shape",
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        data {
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            urn {
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            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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          "41 0.15",
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          "43 0.42",
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          "9 -0.87"
        }
      },
      {
        urn {
          label "Count",
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          version "1.9.0",
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 46, 10, -1 }
      },
      {
        urn {
          label "Features",
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          release "2012.11.26"
        },
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          "1 4 acceptor",
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          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "6 16 18 20 21 22 23 rings",
          "6 2 8 9 12 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}