PC-Compounds ::= {
  {
    id {
      id cid 22851226
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        }
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        9,
        9,
        10,
        10,
        11
      },
      aid2 {
        8,
        8,
        4,
        5,
        8,
        12,
        6,
        7,
        13,
        14,
        15,
        9,
        16,
        10,
        17,
        11,
        18,
        11,
        19,
        20
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 8,
        below 12,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
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              { 28122, 10, -4 },
              { 11822, 10, -4 },
              { -2529, 10, -4 },
              { 15555, 10, -4 },
              { -9571, 10, -4 },
              { -8909, 10, -4 },
              { 20727, 10, -4 },
              { -22992, 10, -4 },
              { -22328, 10, -4 },
              { -29371, 10, -4 },
              { 13581, 10, -4 },
              { 1598, 10, -3 },
              { 25572, 10, -4 },
              { 8582, 10, -4 },
              { -4725, 10, -4 },
              { -3727, 10, -4 },
              { -28474, 10, -4 },
              { -27288, 10, -4 },
              { -39817, 10, -4 }
            },
            y {
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              { 13347, 10, -4 },
              { -1664, 10, -4 },
              { -475, 10, -4 },
              { -15815, 10, -4 },
              { 11232, 10, -4 },
              { -11073, 10, -4 },
              { 3416, 10, -4 },
              { 12342, 10, -4 },
              { -9963, 10, -4 },
              { 1745, 10, -4 },
              { 4894, 10, -4 },
              { -23011, 10, -4 },
              { -15683, 10, -4 },
              { -19552, 10, -4 },
              { 19578, 10, -4 },
              { -2027, 10, -3 },
              { 2146, 10, -3 },
              { -18195, 10, -4 },
              { 2615, 10, -4 }
            },
            z {
              { -14785, 10, -4 },
              { -1522, 10, -4 },
              { 7601, 10, -4 },
              { 3711, 10, -4 },
              { 12258, 10, -4 },
              { 6523, 10, -4 },
              { -2737, 10, -4 },
              { -4, 10, -1 },
              { 2888, 10, -4 },
              { -6375, 10, -4 },
              { -3563, 10, -4 },
              { 1625, 10, -3 },
              { 4015, 10, -4 },
              { 16713, 10, -4 },
              { 19834, 10, -4 },
              { 11521, 10, -4 },
              { -5253, 10, -4 },
              { 5069, 10, -4 },
              { -11434, 10, -4 },
              { -6406, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "015CAE9A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 28545, 10, -3 }
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25427, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "12524768 44 17774428507930242697",
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                  "15310529 11 18040992921689073217",
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                  "16945 1 17774993579760915051",
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                  "22802520 49 17916889935680509519",
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                  "3248919 1 17632290142866123385",
                  "369184 2 12540694859777633205",
                  "5084963 1 18115857499987540859",
                  "7364860 26 18341043017774885370",
                  "8030462 33 18334011674979363067"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 146, 10, -2 },
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                  { 8, 10, -2 },
                  { -8, 10, -2 },
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                  { 22, 10, -2 },
                  { -48, 10, -2 },
                  { 2, 10, -1 },
                  { -66, 10, -2 }
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              },
              {
                urn {
                  label "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 443905, 10, -3 }
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              {
                urn {
                  label "Shape",
                  name "Volume",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1226, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              5,
              2
            }
          }
        }
      }
    },
    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 -0.15",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.9",
          "20 0.15",
          "3 0.04",
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      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "1 5 hydrophobe",
          "3 1 2 8 anion",
          "6 4 6 7 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 1
    }
  }
}