PC-Compounds ::= {
  {
    id {
      id cid 338
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
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      },
      element {
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
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        6,
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        12,
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        13,
        14
      },
      order {
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        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
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        type {
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          computed,
          units-angstroms
        },
        aid {
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { 2626, 10, -4 },
              { 22319, 10, -4 },
              { 24659, 10, -4 },
              { 279, 10, -3 },
              { -4094, 10, -4 },
              { -4275, 10, -4 },
              { -18043, 10, -4 },
              { -18223, 10, -4 },
              { -25108, 10, -4 },
              { 17349, 10, -4 },
              { 796, 10, -4 },
              { -23539, 10, -4 },
              { -23728, 10, -4 },
              { -35968, 10, -4 },
              { -3805, 10, -4 },
              { 32128, 10, -4 }
            },
            y {
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              { 13945, 10, -4 },
              { -6561, 10, -4 },
              { 2094, 10, -4 },
              { -9983, 10, -4 },
              { 14075, 10, -4 },
              { -10077, 10, -4 },
              { 13979, 10, -4 },
              { 1904, 10, -4 },
              { 2418, 10, -4 },
              { 23632, 10, -4 },
              { -1941, 10, -3 },
              { 23304, 10, -4 },
              { 1831, 10, -4 },
              { -29057, 10, -4 },
              { 14077, 10, -4 }
            },
            z {
              { -1866, 10, -4 },
              { -4792, 10, -4 },
              { 473, 10, -3 },
              { 344, 10, -4 },
              { -809, 10, -4 },
              { 1399, 10, -4 },
              { -907, 10, -4 },
              { 13, 10, -2 },
              { 146, 10, -4 },
              { 455, 10, -4 },
              { 2437, 10, -4 },
              { -1801, 10, -4 },
              { 215, 10, -3 },
              { 77, 10, -4 },
              { -2573, 10, -4 },
              { -4679, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000015200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 278862, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25429, 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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                  "16945 1 18338238133267777341",
                  "18185500 45 17976820109853530318",
                  "21040471 1 18412824694054012216",
                  "23552423 10 18335140869041894566",
                  "241688 4 17185599014007255723",
                  "2748010 2 18410856602710879397",
                  "29004967 10 15647048283024173044",
                  "369184 2 18413102879165031913",
                  "5084963 1 18202282476673803808"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 181, 10, -2 },
                  { 63, 10, -2 },
                  { 61, 10, -2 },
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                  { 0, 10, 0 },
                  { -49, 10, -2 },
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                  { -5, 10, -2 },
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                  { 4, 10, -2 },
                  { -3, 10, -2 },
                  { -23, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 39838, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1051, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
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              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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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"
        },
        value slist {
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          "10 0.63",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.45",
          "16 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 0.09",
          "5 0.08",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
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      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 10, 0 }
      },
      {
        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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          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 10 anion",
          "6 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}