PC-Compounds ::= {
  {
    id {
      id cid 8275
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
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        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        16
      },
      aid2 {
        10,
        11,
        15,
        10,
        15,
        28,
        11,
        15,
        29,
        7,
        8,
        10,
        11,
        9,
        12,
        17,
        14,
        18,
        19,
        13,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        16,
        30,
        31,
        32
      },
      order {
        double,
        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,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 9,
        bottom 12,
        below 17,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
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          22,
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          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
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              { 1418, 10, -3 },
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              { -7143, 10, -4 },
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              { -2922, 10, -3 },
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              { -24578, 10, -4 },
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            y {
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            z {
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              { 9792, 10, -4 },
              { 18181, 10, -4 },
              { -17916, 10, -4 },
              { -18775, 10, -4 },
              { -8829, 10, -4 },
              { 433, 10, -3 }
            },
            data {
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                  software "PubChem",
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                  release "2009.12.11"
                },
                value sval "0000205300000001"
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 491737, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45713, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
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                  software "PubChem",
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                }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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              {
                urn {
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        data {
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
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              datatype uintvec,
              release "2012.02.08"
            },
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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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      },
      {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 46, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "6 4 5 6 10 11 15 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 5
    }
  }
}