PC-Compounds ::= {
  {
    id {
      id cid 2724354
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
        7,
        13,
        8,
        14,
        9,
        15,
        10,
        16,
        9,
        10,
        8,
        9,
        11,
        10,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 9,
        bottom 8,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 10,
        below 12,
        parity clockwise,
        type tetrahedral
      }
    },
    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 {
              { -21732, 10, -4 },
              { 2619, 10, -4 },
              { -6072, 10, -4 },
              { 1987, 10, -3 },
              { -19773, 10, -4 },
              { 23015, 10, -4 },
              { -766, 10, -3 },
              { 4938, 10, -4 },
              { -12016, 10, -4 },
              { 16813, 10, -4 },
              { -5515, 10, -4 },
              { 7885, 10, -4 },
              { -15466, 10, -4 },
              { 12, 10, -3 },
              { -8748, 10, -4 },
              { 27472, 10, -4 }
            },
            y {
              { -12674, 10, -4 },
              { -19553, 10, -4 },
              { 20406, 10, -4 },
              { 6484, 10, -4 },
              { 6621, 10, -4 },
              { 1638, 10, -4 },
              { -1805, 10, -4 },
              { -9435, 10, -4 },
              { 843, 10, -3 },
              { -112, 10, -4 },
              { 3648, 10, -4 },
              { -1654, 10, -3 },
              { -19452, 10, -4 },
              { -9384, 10, -4 },
              { 27227, 10, -4 },
              { 12567, 10, -4 }
            },
            z {
              { -11922, 10, -4 },
              { 12053, 10, -4 },
              { 301, 10, -4 },
              { -12691, 10, -4 },
              { 12049, 10, -4 },
              { 9216, 10, -4 },
              { -7552, 10, -4 },
              { -304, 10, -3 },
              { 2777, 10, -4 },
              { -1189, 10, -4 },
              { -16826, 10, -4 },
              { -10867, 10, -4 },
              { -21652, 10, -4 },
              { 20432, 10, -4 },
              { 6822, 10, -4 },
              { -11498, 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 "0029920200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 180609, 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 { 30566, 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 {
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                  "16945 1 17988648531538798967",
                  "18185500 45 18338220601148127591",
                  "20511035 2 17615128780495923625",
                  "20711978 78 17387422228954954059",
                  "21040471 1 17986397684975900829",
                  "21922407 69 18192128435283567419",
                  "23552333 60 18191277452191757319",
                  "241688 4 18271517680198013609",
                  "24536 1 17532378556126162008",
                  "5084963 1 18195829374263683176",
                  "54338 74 18265881626501437128"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 19002, 10, -2 },
                  { 282, 10, -2 },
                  { 183, 10, -2 },
                  { 133, 10, -2 },
                  { 3, 10, -1 },
                  { 13, 10, -2 },
                  { -3, 10, -2 },
                  { 2, 10, -2 },
                  { 47, 10, -2 },
                  { -33, 10, -2 },
                  { -51, 10, -2 },
                  { -22, 10, -2 },
                  { 17, 10, -2 },
                  { -73, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 347659, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1223, 10, -1 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1,
              8,
              2,
              10,
              3,
              5,
              4,
              9,
              6,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.41",
          "10 0.66",
          "13 0.18",
          "14 0.18",
          "15 0.5",
          "16 0.5",
          "2 -0.41",
          "3 -0.65",
          "4 -0.65",
          "5 -0.57",
          "6 -0.57",
          "7 0.29",
          "8 0.29",
          "9 0.66"
        }
      },
      {
        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 { 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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 3 5 9 anion",
          "3 4 6 10 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}