PC-Compounds ::= {
  {
    id {
      id cid 763
    },
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        2,
        3,
        4,
        5,
        6,
        7,
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        9,
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      },
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        n,
        c,
        c,
        c,
        h,
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        h,
        h,
        h,
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      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
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      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 2845, 10, -3 },
              { 20511, 10, -4 },
              { -5155, 10, -4 },
              { -27823, 10, -4 },
              { -22141, 10, -4 },
              { 5147, 10, -4 },
              { -17516, 10, -4 },
              { 18525, 10, -4 },
              { 4442, 10, -4 },
              { 4508, 10, -4 },
              { -25999, 10, -4 },
              { -3752, 10, -3 },
              { -32084, 10, -4 },
              { -15875, 10, -4 },
              { 37335, 10, -4 }
            },
            y {
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              { -12806, 10, -4 },
              { -4236, 10, -4 },
              { -9325, 10, -4 },
              { 12748, 10, -4 },
              { 6071, 10, -4 },
              { -223, 10, -4 },
              { -749, 10, -4 },
              { 12342, 10, -4 },
              { 12137, 10, -4 },
              { -19302, 10, -4 },
              { -6357, 10, -4 },
              { 14754, 10, -4 },
              { 20717, 10, -4 },
              { 4362, 10, -4 }
            },
            z {
              { 118, 10, -4 },
              { -14, 10, -4 },
              { -62, 10, -4 },
              { 81, 10, -4 },
              { 13, 10, -4 },
              { -139, 10, -4 },
              { 6, 10, -4 },
              { -3, 10, -4 },
              { 8815, 10, -4 },
              { -9238, 10, -4 },
              { 9, 10, -3 },
              { 144, 10, -4 },
              { 67, 10, -4 },
              { -48, 10, -4 },
              { 2, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000002FB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 163901, 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 { 30559, 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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                  "14390081 3 18341891909138682664",
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                  "23552423 10 18261115127662624578",
                  "29004967 10 18334017206939405960",
                  "3248919 1 17385448729952284322",
                  "5460574 1 9295296035934968164"
                }
              },
              {
                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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                  { 116, 10, -2 },
                  { 55, 10, -2 },
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                  { 2, 10, -2 },
                  { 8, 10, -2 },
                  { 0, 10, 0 },
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                  { -1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                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 { 25966, 10, -2 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 843, 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 "2012.02.08"
            },
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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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          "12 0.4",
          "13 0.4",
          "14 0.4",
          "15 0.5",
          "2 -0.57",
          "3 -0.7",
          "4 -0.85",
          "5 -0.85",
          "6 0.31",
          "7 0.55",
          "8 0.66"
        }
      },
      {
        urn {
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 donor",
          "1 5 donor",
          "3 1 2 8 anion",
          "4 3 4 5 7 cation"
        }
      }
    },
    count {
      heavy-atom 8,
      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 2
    }
  }
}