PC-Compounds ::= {
  {
    id {
      id cid 23618134
    },
    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,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18
      },
      aid2 {
        12,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        19,
        11,
        12,
        15,
        20,
        13,
        16,
        21,
        14,
        18,
        14,
        19,
        17,
        22,
        17,
        23,
        24,
        19
      },
      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 10,
        above 11,
        top 12,
        bottom 15,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 13,
        bottom 16,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 10,
        bottom 14,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 11,
        bottom 14,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 5,
        top 17,
        bottom 10,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 11,
        bottom 17,
        below 23,
        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 {
          {
            x {
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              { -15225, 10, -4 },
              { -24101, 10, -4 },
              { -34449, 10, -4 },
              { 19545, 10, -4 },
              { 19542, 10, -4 },
              { 41379, 10, -4 },
              { -3926, 10, -4 },
              { -3932, 10, -4 },
              { 3225, 10, -4 },
              { 3225, 10, -4 },
              { -8963, 10, -4 },
              { -8964, 10, -4 },
              { -1912, 10, -3 },
              { 17699, 10, -4 },
              { 17699, 10, -4 },
              { 23568, 10, -4 },
              { -5989, 10, -4 },
              { -5988, 10, -4 },
              { 1135, 10, -4 },
              { 1134, 10, -4 },
              { 23112, 10, -4 },
              { 23112, 10, -4 },
              { 20666, 10, -4 }
            },
            y {
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              { -2, 10, -4 },
              { 3, 10, -4 },
              { 27321, 10, -4 },
              { -27322, 10, -4 },
              { -1, 10, -4 },
              { 1703, 10, -3 },
              { -17023, 10, -4 },
              { 7916, 10, -4 },
              { -792, 10, -3 },
              { 11261, 10, -4 },
              { -11262, 10, -4 },
              { 0, 10, 0 },
              { 11916, 10, -4 },
              { -1192, 10, -3 },
              { -1, 10, -4 },
              { 6695, 10, -4 },
              { -6693, 10, -4 },
              { 11547, 10, -4 },
              { -11551, 10, -4 },
              { 13103, 10, -4 },
              { -13108, 10, -4 },
              { -1, 10, -4 }
            },
            z {
              { -3855, 10, -4 },
              { -3848, 10, -4 },
              { -23199, 10, -4 },
              { 3634, 10, -4 },
              { 624, 10, -4 },
              { 627, 10, -4 },
              { -554, 10, -4 },
              { 25408, 10, -4 },
              { 25411, 10, -4 },
              { -11306, 10, -4 },
              { -11306, 10, -4 },
              { -1993, 10, -4 },
              { -1992, 10, -4 },
              { -5951, 10, -4 },
              { -7862, 10, -4 },
              { -7861, 10, -4 },
              { -253, 10, -4 },
              { 12137, 10, -4 },
              { 12139, 10, -4 },
              { -21462, 10, -4 },
              { -21461, 10, -4 },
              { -17341, 10, -4 },
              { -17341, 10, -4 },
              { 10285, 10, -4 }
            },
            data {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0168625600000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 884849, 10, -4 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 10317, 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 11258224102060711925",
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                  "13140716 1 18266742570112997414",
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                  "19010151 120 17418100965464546208",
                  "20600515 1 15410607142160831925",
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                  "21330990 113 16541847643346423810",
                  "21501502 16 18123191461509043575",
                  "22344851 262 18130792217861747748",
                  "2334 1 17978792642414439190",
                  "23419403 2 17483377995916823671",
                  "23559900 14 18271802480392008216",
                  "2748010 2 18048602808984038948",
                  "5845 1 11578327971450239253"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 299, 10, -2 },
                  { 203, 10, -2 },
                  { 213, 10, -2 },
                  { 0, 10, 0 },
                  { 108, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, 0 },
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                  { 36, 10, -2 },
                  { -99, 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 "2012.01.18"
                },
                value fval { 805962, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2404, 10, -1 }
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            }
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        },
        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 "2012.02.08"
            },
            value ivec {
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              7,
              4,
              5
            }
          }
        }
      }
    },
    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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          "13 0.43",
          "14 0.58",
          "15 0.29",
          "16 0.29",
          "17 0.29",
          "2 -0.29",
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          "4 -0.29",
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      },
      {
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          release "2012.01.18"
        },
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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 10 11 12 13 14 18 19 rings"
        }
      }
    },
    count {
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      atom-chiral 6,
      atom-chiral-def 2,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}