PC-Compounds ::= {
  {
    id {
      id cid 6211
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6
      },
      aid2 {
        7,
        8,
        9,
        7,
        9,
        12,
        8,
        9,
        13,
        7,
        8,
        10,
        11
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { -23762, 10, -4 },
              { 23768, 10, -4 },
              { -7, 10, -4 },
              { -1173, 10, -3 },
              { 11727, 10, -4 },
              { 4, 10, -4 },
              { -12895, 10, -4 },
              { 12899, 10, -4 },
              { -4, 10, -4 },
              { 5, 10, -4 },
              { 6, 10, -4 },
              { -20416, 10, -4 },
              { 2041, 10, -3 }
            },
            y {
              { -12792, 10, -4 },
              { -1278, 10, -3 },
              { 26521, 10, -4 },
              { 6766, 10, -4 },
              { 6772, 10, -4 },
              { -14689, 10, -4 },
              { -7002, 10, -4 },
              { -6996, 10, -4 },
              { 14199, 10, -4 },
              { -2112, 10, -3 },
              { -2105, 10, -3 },
              { 12042, 10, -4 },
              { 12052, 10, -4 }
            },
            z {
              { 14, 10, -4 },
              { 8, 10, -4 },
              { -3, 10, -4 },
              { -3, 10, -4 },
              { 8, 10, -4 },
              { -27, 10, -4 },
              { 2, 10, -4 },
              { 3, 10, -4 },
              { -2, 10, -4 },
              { 8848, 10, -4 },
              { -8951, 10, -4 },
              { 2, 10, -4 },
              { 19, 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 "0000184300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 161155, 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 { 35563, 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 {
                  "18185500 45 18411139164203695447",
                  "21040471 1 16825589795843284353",
                  "23552423 10 18044385924352307094",
                  "23552449 1 18339356340867197742",
                  "241688 4 18410856525280077594",
                  "2748010 2 18411414012040353388",
                  "29004967 10 18336547243155857075"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 15765, 10, -2 },
                  { 232, 10, -2 },
                  { 228, 10, -2 },
                  { 56, 10, -2 },
                  { 0, 10, 0 },
                  { 147, 10, -2 },
                  { 0, 10, 0 },
                  { -14, 10, -1 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 323238, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 889, 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 {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.57",
          "12 0.37",
          "13 0.37",
          "2 -0.57",
          "3 -0.57",
          "4 -0.49",
          "5 -0.49",
          "6 0.12",
          "7 0.57",
          "8 0.57",
          "9 0.69"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 6, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 anion",
          "6 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      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 5
    }
  }
}