PC-Compounds ::= {
  {
    id {
      id cid 59203684
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        n,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5
      },
      aid2 {
        3,
        4,
        5,
        13,
        10,
        11,
        12,
        5,
        6,
        7,
        8,
        9
      },
      order {
        single,
        single,
        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 {
              { -11823, 10, -4 },
              { 23548, 10, -4 },
              { -23452, 10, -4 },
              { -391, 10, -4 },
              { 12117, 10, -4 },
              { -432, 10, -4 },
              { -488, 10, -4 },
              { 12361, 10, -4 },
              { 12446, 10, -4 },
              { -23756, 10, -4 },
              { -31839, 10, -4 },
              { -237, 10, -2 },
              { 31366, 10, -4 }
            },
            y {
              { 4976, 10, -4 },
              { -3373, 10, -4 },
              { -3207, 10, -4 },
              { -3487, 10, -4 },
              { 509, 10, -3 },
              { -10026, 10, -4 },
              { -989, 10, -3 },
              { 11565, 10, -4 },
              { 11495, 10, -4 },
              { -909, 10, -3 },
              { 2732, 10, -4 },
              { -9225, 10, -4 },
              { 241, 10, -3 }
            },
            z {
              { 41, 10, -4 },
              { 55, 10, -4 },
              { 14, 10, -4 },
              { -69, 10, -4 },
              { -42, 10, -4 },
              { 8741, 10, -4 },
              { -8977, 10, -4 },
              { 8787, 10, -4 },
              { -8918, 10, -4 },
              { -8411, 10, -4 },
              { 9, 10, -3 },
              { 8345, 10, -4 },
              { 69, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0387606400000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.05.21"
                },
                value fval { 37804, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value fval { 15223, 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 {
                  "139733 1 9295289438912784708",
                  "20096714 4 18410293652815577672",
                  "29004967 10 14836410249975930646",
                  "5460574 1 9223234048298470720"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.05.21"
                },
                value fvec {
                  { 8618, 10, -2 },
                  { 308, 10, -2 },
                  { 73, 10, -2 },
                  { 56, 10, -2 },
                  { 34, 10, -2 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { -35, 10, -2 },
                  { -1, 10, -2 },
                  { -5, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value fval { 143065, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.05.21"
                },
                value fval { 597, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              8,
              7,
              5,
              9,
              4,
              6,
              3,
              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 {
          "9",
          "1 -0.03",
          "10 0.45",
          "11 0.45",
          "12 0.45",
          "13 0.4",
          "2 -0.68",
          "3 -0.6",
          "4 0.28",
          "5 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.05.21"
        },
        value fval { 2, 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 {
          "3",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 donor"
        }
      }
    },
    count {
      heavy-atom 5,
      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 1
    }
  }
}