PC-Compounds ::= {
  {
    id {
      id cid 31275
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6
      },
      aid2 {
        4,
        6,
        3,
        5,
        4,
        7,
        8,
        11,
        12,
        6,
        9,
        10,
        13,
        14
      },
      order {
        single,
        single,
        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,
          14
        },
        conformers {
          {
            x {
              { -13826, 10, -4 },
              { 13826, 10, -4 },
              { 7239, 10, -4 },
              { -7232, 10, -4 },
              { 7231, 10, -4 },
              { -7239, 10, -4 },
              { 12544, 10, -4 },
              { 7892, 10, -4 },
              { 7883, 10, -4 },
              { 12531, 10, -4 },
              { -7884, 10, -4 },
              { -12531, 10, -4 },
              { -12543, 10, -4 },
              { -7891, 10, -4 }
            },
            y {
              { -4, 10, -4 },
              { 4, 10, -4 },
              { -1176, 10, -3 },
              { -11764, 10, -4 },
              { 11764, 10, -4 },
              { 1176, 10, -3 },
              { -20478, 10, -4 },
              { -11981, 10, -4 },
              { 11985, 10, -4 },
              { 20486, 10, -4 },
              { -11986, 10, -4 },
              { -20486, 10, -4 },
              { 20478, 10, -4 },
              { 11982, 10, -4 }
            },
            z {
              { 2432, 10, -4 },
              { -2433, 10, -4 },
              { 2324, 10, -4 },
              { -2324, 10, -4 },
              { 2324, 10, -4 },
              { -2324, 10, -4 },
              { -1615, 10, -4 },
              { 13263, 10, -4 },
              { 13264, 10, -4 },
              { -1615, 10, -4 },
              { -13263, 10, -4 },
              { 1615, 10, -4 },
              { 1616, 10, -4 },
              { -13263, 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 "00007A2B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 114565, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 15227, 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 {
                  "16714656 1 18338814359065311590",
                  "20096714 4 18340209686301887795",
                  "21015797 1 9367347041503626530",
                  "21040471 1 18266456516490347525",
                  "5943 1 10585531978638036100"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 11174, 10, -2 },
                  { 16, 10, -1 },
                  { 147, 10, -2 },
                  { 64, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 "2019.06.18"
                },
                value fval { 21149, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 691, 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 "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "6",
          "1 -0.56",
          "2 -0.56",
          "3 0.28",
          "4 0.28",
          "5 0.28",
          "6 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 12, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "3",
          "1 1 acceptor",
          "1 2 acceptor",
          "6 1 2 3 4 5 6 rings"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}