PC-Compounds ::= {
  {
    id {
      id cid 81530
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8
      },
      aid2 {
        4,
        6,
        6,
        9,
        5,
        10,
        11,
        12,
        13,
        14,
        7,
        8,
        9,
        15,
        16
      },
      order {
        single,
        single,
        double,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -9707, 10, -4 },
              { -3953, 10, -4 },
              { 18228, 10, -4 },
              { -2358, 10, -3 },
              { -3189, 10, -3 },
              { -964, 10, -4 },
              { 12997, 10, -4 },
              { 2298, 10, -3 },
              { 15889, 10, -4 },
              { -25846, 10, -4 },
              { -25835, 10, -4 },
              { -42573, 10, -4 },
              { -29599, 10, -4 },
              { -29609, 10, -4 },
              { 2121, 10, -3 },
              { 33376, 10, -4 }
            },
            y {
              { 1983, 10, -4 },
              { -20317, 10, -4 },
              { 22045, 10, -4 },
              { -155, 10, -3 },
              { 11104, 10, -4 },
              { -8459, 10, -4 },
              { -3271, 10, -4 },
              { -12213, 10, -4 },
              { 10678, 10, -4 },
              { -7465, 10, -4 },
              { -7464, 10, -4 },
              { 8768, 10, -4 },
              { 17215, 10, -4 },
              { 17214, 10, -4 },
              { -2292, 10, -3 },
              { -9057, 10, -4 }
            },
            z {
              { -5, 10, -4 },
              { -7, 10, -4 },
              { 1, 10, -4 },
              { 4, 10, -4 },
              { 9, 10, -4 },
              { -1, 10, -3 },
              { -5, 10, -4 },
              { 2, 10, -3 },
              { -8, 10, -4 },
              { -8937, 10, -4 },
              { 8948, 10, -4 },
              { 16, 10, -4 },
              { 8802, 10, -4 },
              { -8788, 10, -4 },
              { 3, 10, -3 },
              { 32, 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 "00013E7A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 99255, 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 { 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 {
                  "10149128 76 18339641243133118421",
                  "12932764 1 17531241726007618483",
                  "14325111 11 18410575097959430945",
                  "14390081 3 18411418444842507941",
                  "19973954 147 18410295826195636545",
                  "21040471 1 18338799043032598756",
                  "23552423 10 18410568530601468791",
                  "23552449 1 16249408367191500460",
                  "5084963 1 18202560653268683427"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 1685, 10, -1 },
                  { 408, 10, -2 },
                  { 197, 10, -2 },
                  { 59, 10, -2 },
                  { 304, 10, -2 },
                  { 46, 10, -2 },
                  { 0, 10, 0 },
                  { 11, 10, -1 },
                  { 0, 10, 0 },
                  { -98, 10, -2 },
                  { 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 "2012.01.18"
                },
                value fval { 321359, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 102, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              12,
              17,
              20,
              10,
              18,
              5,
              6,
              11,
              4,
              15,
              19,
              3,
              16,
              7,
              8,
              2,
              9,
              14,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 -0.43",
          "15 0.15",
          "16 0.15",
          "2 -0.57",
          "3 -0.56",
          "4 0.28",
          "6 0.71",
          "7 0.08",
          "8 -0.3",
          "9 0.49"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 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 3 acceptor",
          "1 8 hydrophobe"
        }
      }
    },
    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 1
    }
  }
}