PC-Compounds ::= {
  {
    id {
      id cid 7291
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        s,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6
      },
      aid2 {
        5,
        13,
        4,
        12,
        6,
        14,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 2,
        top 5,
        bottom 6,
        below 7,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 22571, 10, -4 },
              { -2008, 10, -4 },
              { -23067, 10, -4 },
              { -1282, 10, -4 },
              { 1341, 10, -3 },
              { -9624, 10, -4 },
              { -582, 10, -3 },
              { 18629, 10, -4 },
              { 14118, 10, -4 },
              { -953, 10, -3 },
              { -6146, 10, -4 },
              { 2129, 10, -4 },
              { 34353, 10, -4 },
              { -2816, 10, -3 }
            },
            y {
              { 6256, 10, -4 },
              { -14188, 10, -4 },
              { 3874, 10, -4 },
              { -3683, 10, -4 },
              { -458, 10, -4 },
              { 8199, 10, -4 },
              { -7734, 10, -4 },
              { -9574, 10, -4 },
              { 6784, 10, -4 },
              { 16266, 10, -4 },
              { 12035, 10, -4 },
              { -10944, 10, -4 },
              { 7576, 10, -4 },
              { 11623, 10, -4 }
            },
            z {
              { -6447, 10, -4 },
              { -4731, 10, -4 },
              { -172, 10, -3 },
              { 4918, 10, -4 },
              { 7789, 10, -4 },
              { 19, 10, -3 },
              { 14038, 10, -4 },
              { 10885, 10, -4 },
              { 15969, 10, -4 },
              { 7583, 10, -4 },
              { -9445, 10, -4 },
              { -12914, 10, -4 },
              { -18, 10, -3 },
              { -4647, 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 "00001C7B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 81508, 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 { 20305, 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 18340492256463668885",
                  "20096714 4 18040156227536712576",
                  "21040471 1 18341885286188037186",
                  "29004967 10 14261343678500851658",
                  "5460574 1 11671781567737661584",
                  "5943 1 16190893947119379410"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11559, 10, -2 },
                  { 281, 10, -2 },
                  { 11, 10, -1 },
                  { 86, 10, -2 },
                  { 19, 10, -2 },
                  { 14, 10, -2 },
                  { -4, 10, -2 },
                  { -98, 10, -2 },
                  { 42, 10, -2 },
                  { -7, 10, -2 },
                  { 17, 10, -2 },
                  { 24, 10, -2 },
                  { 9, 10, -2 },
                  { -2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 192688, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 802, 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"
            },
            value ivec {
              1,
              9,
              16,
              14,
              15,
              3,
              17,
              13,
              11,
              2,
              8,
              10,
              12,
              6,
              4,
              7,
              5
            }
          }
        }
      }
    },
    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 -0.41",
          "12 0.4",
          "13 0.18",
          "14 0.4",
          "2 -0.68",
          "3 -0.68",
          "4 0.28",
          "5 0.23",
          "6 0.28"
        }
      },
      {
        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 { 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 {
          "4",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor"
        }
      }
    },
    count {
      heavy-atom 6,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}