PC-Compounds ::= {
  {
    id {
      id cid 9855484
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9
      },
      aid2 {
        6,
        8,
        5,
        17,
        8,
        18,
        9,
        19,
        6,
        7,
        10,
        9,
        11,
        8,
        12,
        13,
        14,
        15,
        16
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 2,
        top 6,
        bottom 7,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 9,
        bottom 5,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 3,
        bottom 7,
        below 14,
        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,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { -2043, 10, -4 },
              { 12522, 10, -4 },
              { 21399, 10, -4 },
              { -29523, 10, -4 },
              { 3602, 10, -4 },
              { -7112, 10, -4 },
              { 11054, 10, -4 },
              { 10271, 10, -4 },
              { -20171, 10, -4 },
              { -334, 10, -4 },
              { -8944, 10, -4 },
              { 21353, 10, -4 },
              { 5614, 10, -4 },
              { 10374, 10, -4 },
              { -24341, 10, -4 },
              { -1885, 10, -3 },
              { 15654, 10, -4 },
              { 22576, 10, -4 },
              { -31063, 10, -4 }
            },
            y {
              { -10313, 10, -4 },
              { 16651, 10, -4 },
              { -11588, 10, -4 },
              { -5009, 10, -4 },
              { 11991, 10, -4 },
              { 3174, 10, -4 },
              { 2406, 10, -4 },
              { -1065, 10, -3 },
              { 3338, 10, -4 },
              { 20745, 10, -4 },
              { 5728, 10, -4 },
              { 549, 10, -3 },
              { 1384, 10, -4 },
              { -19308, 10, -4 },
              { 13433, 10, -4 },
              { -634, 10, -4 },
              { 9015, 10, -4 },
              { -21003, 10, -4 },
              { -1296, 10, -4 }
            },
            z {
              { -3465, 10, -4 },
              { -7525, 10, -4 },
              { -4964, 10, -4 },
              { -2478, 10, -4 },
              { 2566, 10, -4 },
              { -3708, 10, -4 },
              { 11596, 10, -4 },
              { 3855, 10, -4 },
              { 4123, 10, -4 },
              { 7799, 10, -4 },
              { -14206, 10, -4 },
              { 13631, 10, -4 },
              { 21054, 10, -4 },
              { 10553, 10, -4 },
              { 481, 10, -3 },
              { 14235, 10, -4 },
              { -12663, 10, -4 },
              { -7082, 10, -4 },
              { -11332, 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 "009661FC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 166552, 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 { 40644, 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 {
                  "12423570 1 14018526096014221032",
                  "14128692 85 18271816687236358286",
                  "20653091 64 18408888438337309539",
                  "21040471 1 18124590040194072977",
                  "23552423 10 18409166610589807159",
                  "23552449 11 17895461601127882329",
                  "29004967 10 18261954042123173450",
                  "5084963 1 18343300357953658763",
                  "5943 1 11822377509529064448",
                  "68250623 7 17462566440116189994"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16174, 10, -2 },
                  { 282, 10, -2 },
                  { 142, 10, -2 },
                  { 89, 10, -2 },
                  { 194, 10, -2 },
                  { 25, 10, -2 },
                  { -14, 10, -2 },
                  { -73, 10, -2 },
                  { 14, 10, -2 },
                  { -62, 10, -2 },
                  { 23, 10, -2 },
                  { -25, 10, -2 },
                  { 11, 10, -2 },
                  { -8, 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 { 319772, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 965, 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,
              8,
              10,
              6,
              7,
              2,
              5,
              4,
              3,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.56",
          "17 0.4",
          "18 0.4",
          "19 0.4",
          "2 -0.68",
          "3 -0.68",
          "4 -0.68",
          "5 0.28",
          "6 0.28",
          "8 0.56",
          "9 0.28"
        }
      },
      {
        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 { 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "5 1 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 3,
      atom-chiral-def 2,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}