PC-Compounds ::= {
  {
    id {
      id cid 6708701
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        7,
        8,
        11,
        12,
        11,
        12,
        6,
        7,
        11,
        13,
        8,
        12,
        14,
        9,
        15,
        10,
        16,
        10,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 11,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 12,
        bottom 8,
        below 14,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 5,
        bottom 9,
        below 15,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 6,
        bottom 10,
        below 16,
        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,
          20,
          21,
          22,
          23,
          24,
          25,
          26
        },
        conformers {
          {
            x {
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              { -20625, 10, -4 },
              { -17676, 10, -4 },
              { -17679, 10, -4 },
              { -164, 10, -4 },
              { -157, 10, -4 },
              { 10954, 10, -4 },
              { 10948, 10, -4 },
              { 24959, 10, -4 },
              { 24962, 10, -4 },
              { -1359, 10, -3 },
              { -13589, 10, -4 },
              { 1168, 10, -4 },
              { 1205, 10, -4 },
              { 10084, 10, -4 },
              { 10065, 10, -4 },
              { 2722, 10, -3 },
              { 32542, 10, -4 },
              { 3253, 10, -3 },
              { 27244, 10, -4 },
              { 182, 10, -3 },
              { -7553, 10, -4 },
              { 1005, 10, -3 },
              { 10092, 10, -4 },
              { -7509, 10, -4 },
              { 1868, 10, -4 }
            },
            y {
              { -27, 10, -4 },
              { 4, 10, -4 },
              { -22591, 10, -4 },
              { 22596, 10, -4 },
              { -7679, 10, -4 },
              { 7682, 10, -4 },
              { -10889, 10, -4 },
              { 10868, 10, -4 },
              { -7651, 10, -4 },
              { 766, 10, -3 },
              { -11253, 10, -4 },
              { 11259, 10, -4 },
              { -14734, 10, -4 },
              { 14754, 10, -4 },
              { -20604, 10, -4 },
              { 20566, 10, -4 },
              { -11963, 10, -4 },
              { -1125, 10, -3 },
              { 11211, 10, -4 },
              { 12031, 10, -4 },
              { -2559, 10, -3 },
              { -12827, 10, -4 },
              { -11587, 10, -4 },
              { 11603, 10, -4 },
              { 12866, 10, -4 },
              { 25608, 10, -4 }
            },
            z {
              { 15427, 10, -4 },
              { 4531, 10, -4 },
              { 3709, 10, -4 },
              { 3692, 10, -4 },
              { -4284, 10, -4 },
              { -427, 10, -3 },
              { 5918, 10, -4 },
              { 5956, 10, -4 },
              { 707, 10, -4 },
              { 755, 10, -4 },
              { 1649, 10, -4 },
              { 1647, 10, -4 },
              { -1773, 10, -3 },
              { -17706, 10, -4 },
              { 10852, 10, -4 },
              { 10923, 10, -4 },
              { -9068, 10, -4 },
              { 7763, 10, -4 },
              { 7849, 10, -4 },
              { -8989, 10, -4 },
              { -16362, 10, -4 },
              { -24092, 10, -4 },
              { -23277, 10, -4 },
              { -23241, 10, -4 },
              { -24084, 10, -4 },
              { -16322, 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 "00665DDD00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 44229, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 25478, 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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                  "12423570 1 7847023627891687069",
                  "13024252 1 15140960600151857824",
                  "14817 1 17388542605401744910",
                  "15557651 10 17837468787886209852",
                  "16945 1 18410858758810738368",
                  "20511035 2 18128521696480843410",
                  "21040471 1 18268423538523799960",
                  "21922407 69 16878766245691571240",
                  "22344851 341 16400844532875753370",
                  "23419403 2 16250168988355944605",
                  "23559900 14 18127132962642195390",
                  "241688 4 18040989670140503752",
                  "2748010 2 18125434465150539633",
                  "369184 2 16878489203210780712",
                  "5084963 1 17906700666962937428",
                  "54276843 12 17973160918081995710",
                  "68250623 7 18335151894518154094"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 26464, 10, -2 },
                  { 266, 10, -2 },
                  { 206, 10, -2 },
                  { 132, 10, -2 },
                  { 67, 10, -2 },
                  { 0, 10, 0 },
                  { -56, 10, -2 },
                  { 0, 10, 0 },
                  { 63, 10, -2 },
                  { -92, 10, -2 },
                  { -19, 10, -2 },
                  { 11, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 593792, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1466, 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 "2010.07.16"
            },
            value ivec {
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              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "11 0.66",
          "12 0.66",
          "2 -0.3",
          "3 -0.57",
          "4 -0.57",
          "5 0.06",
          "6 0.06",
          "7 0.28",
          "8 0.28"
        }
      },
      {
        urn {
          label "Count",
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          datatype double,
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 8, 10, -1 }
      },
      {
        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 {
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          "1 3 acceptor",
          "1 4 acceptor",
          "5 2 5 6 11 12 rings",
          "7 1 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 4,
      atom-chiral-def 2,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}