PC-Compounds ::= {
  {
    id {
      id cid 60196414
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        17
      },
      aid2 {
        11,
        12,
        13,
        13,
        14,
        16,
        17,
        18,
        10,
        11,
        14,
        19,
        12,
        15,
        20,
        13,
        17,
        13,
        18,
        16,
        21,
        16,
        22,
        23,
        24,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 14,
        bottom 11,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 12,
        bottom 15,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 13,
        bottom 9,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 10,
        bottom 13,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 5,
        top 16,
        bottom 9,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 14,
        bottom 15,
        below 24,
        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
        },
        conformers {
          {
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              { -2281, 10, -3 },
              { 5116, 10, -4 },
              { 2914, 10, -3 },
              { 42944, 10, -4 },
              { -25726, 10, -4 },
              { -31453, 10, -4 },
              { 6721, 10, -4 },
              { 4083, 10, -4 },
              { -5114, 10, -4 },
              { -8864, 10, -4 },
              { -7635, 10, -4 },
              { 21204, 10, -4 },
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              { 27745, 10, -4 },
              { -17424, 10, -4 },
              { -19655, 10, -4 },
              { 5783, 10, -4 },
              { 2111, 10, -4 },
              { 21973, 10, -4 },
              { 18917, 10, -4 },
              { 17251, 10, -4 },
              { 2993, 10, -3 }
            },
            y {
              { 24738, 10, -4 },
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              { -251, 10, -3 },
              { -7689, 10, -4 },
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              { -9364, 10, -4 },
              { 23152, 10, -4 },
              { -9883, 10, -4 },
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              { -1149, 10, -3 },
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              { 7437, 10, -4 },
              { -15719, 10, -4 },
              { -4756, 10, -4 },
              { 9577, 10, -4 },
              { -3336, 10, -4 },
              { 12583, 10, -4 },
              { -9425, 10, -4 },
              { 7118, 10, -4 },
              { -23736, 10, -4 },
              { -20427, 10, -4 },
              { -292, 10, -3 }
            },
            z {
              { -13432, 10, -4 },
              { -1567, 10, -4 },
              { -2213, 10, -3 },
              { -23581, 10, -4 },
              { 5687, 10, -4 },
              { -583, 10, -4 },
              { 10797, 10, -4 },
              { 18114, 10, -4 },
              { 5745, 10, -4 },
              { 9054, 10, -4 },
              { -3938, 10, -4 },
              { 867, 10, -4 },
              { -12105, 10, -4 },
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              { 606, 10, -3 },
              { 73, 10, -2 },
              { 5027, 10, -4 },
              { 7893, 10, -4 },
              { 15052, 10, -4 },
              { 19829, 10, -4 },
              { -10076, 10, -4 },
              { 13325, 10, -4 },
              { -379, 10, -3 },
              { 17892, 10, -4 }
            },
            data {
              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0396863E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 856686, 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 { 10205, 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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                  "12173636 292 18342178907611842162",
                  "12403814 3 16733275555710793766",
                  "12423570 1 16392202616500271845",
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                  "14817 1 14162276104738607359",
                  "15906896 17 18059850654127970167",
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                  "23388829 49 18047195433995081377",
                  "23419403 2 14855803620924330879",
                  "23566358 27 18120951739575865692",
                  "2748010 2 18115294704700395296",
                  "3286 77 18260555536795557386",
                  "45790113 50 18337401529541773800",
                  "5845 1 15693183967167142627",
                  "74978 22 18411408519283649026"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38539, 10, -2 },
                  { 487, 10, -2 },
                  { 264, 10, -2 },
                  { 187, 10, -2 },
                  { 372, 10, -2 },
                  { 6, 10, -1 },
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              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 766909, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 226, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
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          }
        }
      }
    },
    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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          "16 0.29",
          "2 -0.29",
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        }
      },
      {
        urn {
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          name "Effective Rotor",
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          release "2012.11.26"
        },
        value fval { 8, 10, -1 }
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      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "7 9 10 11 12 13 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 6,
      atom-chiral-def 4,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}