PC-Compounds ::= {
  {
    id {
      id cid 21721724
    },
    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,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13
      },
      aid2 {
        7,
        8,
        13,
        14,
        6,
        7,
        10,
        15,
        8,
        11,
        16,
        9,
        13,
        9,
        14,
        17,
        18,
        12,
        19,
        20,
        12,
        21,
        22,
        23,
        24,
        14
      },
      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 5,
        above 6,
        top 7,
        bottom 10,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 11,
        bottom 8,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 9,
        bottom 5,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 6,
        bottom 9,
        below 14,
        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,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
          {
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              { 27254, 10, -4 },
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              { 17138, 10, -4 },
              { -7808, 10, -4 },
              { 781, 10, -3 },
              { -11199, 10, -4 },
              { 112, 10, -2 },
              { 0, 10, 0 },
              { -1211, 10, -3 },
              { 12109, 10, -4 },
              { -1, 10, -4 },
              { -6688, 10, -4 },
              { 6688, 10, -4 },
              { -11496, 10, -4 },
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              { 0, 10, 0 },
              { 0, 10, 0 },
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              { -14485, 10, -4 },
              { 14489, 10, -4 },
              { 21007, 10, -4 },
              { -1, 10, -4 },
              { -4, 10, -4 }
            },
            y {
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              { -8142, 10, -4 },
              { -15035, 10, -4 },
              { -15033, 10, -4 },
              { 11201, 10, -4 },
              { 11202, 10, -4 },
              { -398, 10, -3 },
              { -3979, 10, -4 },
              { -9655, 10, -4 },
              { 20175, 10, -4 },
              { 20173, 10, -4 },
              { 21313, 10, -4 },
              { -10049, 10, -4 },
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              { 15374, 10, -4 },
              { 15376, 10, -4 },
              { -20625, 10, -4 },
              { -5501, 10, -4 },
              { 16547, 10, -4 },
              { 30143, 10, -4 },
              { 30141, 10, -4 },
              { 16543, 10, -4 },
              { 30766, 10, -4 },
              { 13293, 10, -4 }
            },
            z {
              { -12456, 10, -4 },
              { -12456, 10, -4 },
              { 18451, 10, -4 },
              { 18451, 10, -4 },
              { -7666, 10, -4 },
              { -7665, 10, -4 },
              { -6943, 10, -4 },
              { -6943, 10, -4 },
              { -15915, 10, -4 },
              { 3911, 10, -4 },
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              { 13115, 10, -4 },
              { 6101, 10, -4 },
              { 6101, 10, -4 },
              { -17134, 10, -4 },
              { -17133, 10, -4 },
              { -16618, 10, -4 },
              { -26074, 10, -4 },
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              { -9, 10, -4 },
              { -4, 10, -4 },
              { 9142, 10, -4 },
              { 18635, 10, -4 },
              { 20556, 10, -4 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "014B727C00000001"
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              {
                urn {
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                  name "MMFF94 NoEstat",
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 605079, 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 { 10344, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                  "13024252 1 17898884312153158246",
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                  "16945 1 17894348877864179662",
                  "18721546 61 18127142870207840359",
                  "21922407 69 16675587225485592064",
                  "22112679 90 18121207688939509063",
                  "23419403 2 18046930417185323300",
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                  "54276843 12 17039514587742373318",
                  "68250623 7 17473777030323775935"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29559, 10, -2 },
                  { 273, 10, -2 },
                  { 236, 10, -2 },
                  { 19, 10, -1 },
                  { 0, 10, 0 },
                  { 117, 10, -2 },
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 615578, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1682, 10, -1 }
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            }
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        },
        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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          }
        }
      }
    },
    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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          "3 -0.14",
          "4 -0.14",
          "7 0.43",
          "8 0.43"
        }
      },
      {
        urn {
          label "Count",
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          software "OEChem",
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      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "7 5 6 7 8 9 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}