PC-Compounds ::= {
  {
    id {
      id cid 52921562
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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      },
      element {
        s,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        10,
        10,
        11
      },
      aid2 {
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        10,
        8,
        12,
        19,
        12,
        6,
        8,
        9,
        7,
        13,
        8,
        14,
        15,
        11,
        12,
        11,
        16,
        17,
        18
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 5,
        bottom 7,
        below 13,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 2471, 10, -3 },
              { -4776, 10, -4 },
              { -22731, 10, -4 },
              { -27655, 10, -4 },
              { 3375, 10, -4 },
              { 17359, 10, -4 },
              { 19223, 10, -4 },
              { 3659, 10, -4 },
              { -5375, 10, -4 },
              { 13184, 10, -4 },
              { -124, 10, -3 },
              { -1973, 10, -3 },
              { 18796, 10, -4 },
              { 2344, 10, -3 },
              { 24148, 10, -4 },
              { 14141, 10, -4 },
              { 16233, 10, -4 },
              { -8542, 10, -4 },
              { -32296, 10, -4 }
            },
            y {
              { -10747, 10, -4 },
              { 25548, 10, -4 },
              { 7957, 10, -4 },
              { -10958, 10, -4 },
              { 4023, 10, -4 },
              { 252, 10, -3 },
              { 16944, 10, -4 },
              { 17284, 10, -4 },
              { -628, 10, -3 },
              { -23555, 10, -4 },
              { -19071, 10, -4 },
              { -3663, 10, -4 },
              { 1511, 10, -4 },
              { 23961, 10, -4 },
              { 18182, 10, -4 },
              { -32221, 10, -4 },
              { -26647, 10, -4 },
              { -27139, 10, -4 },
              { 10065, 10, -4 }
            },
            z {
              { 5011, 10, -4 },
              { 3743, 10, -4 },
              { -6151, 10, -4 },
              { 5723, 10, -4 },
              { -1246, 10, -4 },
              { -4912, 10, -4 },
              { 318, 10, -4 },
              { 1183, 10, -4 },
              { -1114, 10, -4 },
              { -1182, 10, -4 },
              { -1401, 10, -4 },
              { 29, 10, -4 },
              { -15737, 10, -4 },
              { -6926, 10, -4 },
              { 10007, 10, -4 },
              { 5436, 10, -4 },
              { -11231, 10, -4 },
              { -1378, 10, -4 },
              { -5596, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032784DA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 353455, 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 { 30763, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "16945 1 18266743471871571718",
                  "193761 8 18122911932194819740",
                  "21040471 1 18050287273635207596",
                  "2334 1 18338796831008396828",
                  "23552423 10 18261962851254045702",
                  "23559900 14 16974772045446190070",
                  "241688 4 17617658752698938834",
                  "2748010 2 18410289241741597148",
                  "5084963 1 17554336091090389363",
                  "5255222 1 18048875491909441341",
                  "528862 383 18262512731595858394",
                  "53812653 166 18053947539317611896",
                  "66348 1 18194961833867088846"
                }
              },
              {
                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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                  { 322, 10, -2 },
                  { 267, 10, -2 },
                  { 7, 10, -1 },
                  { 96, 10, -2 },
                  { 52, 10, -2 },
                  { -1, 10, -2 },
                  { -73, 10, -2 },
                  { -26, 10, -2 },
                  { -57, 10, -2 },
                  { -16, 10, -2 },
                  { -3, 10, -2 },
                  { -3, 10, -2 },
                  { 5, 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 { 472821, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1316, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.04.04"
            },
            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"
        },
        value slist {
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          "10 0.37",
          "11 -0.29",
          "12 0.71",
          "18 0.15",
          "19 0.5",
          "2 -0.57",
          "3 -0.65",
          "4 -0.57",
          "5 -0.39",
          "6 0.44",
          "7 0.05",
          "8 0.58",
          "9 0.12"
        }
      },
      {
        urn {
          label "Count",
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          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 16, 10, -1 }
      },
      {
        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 3 acceptor",
          "1 4 acceptor",
          "3 3 4 12 anion",
          "4 5 6 7 8 rings",
          "6 1 5 6 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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 2
    }
  }
}